#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 0.56 -5.23 1.12 3.06 -1.26 -4.40 119.36 113.21 2f54 n ILE 1 Ca 0.00 0.43 -0.32 0.00 -2.50 0.00 0.00 62.75 60.36 2f54 n ILE 1 Cb 0.00 -1.43 -0.16 0.00 0.54 0.00 0.00 39.64 38.59 2f54 n ILE 1 CO 0.00 0.00 0.00 -1.10 -2.50 0.00 0.00 176.55 172.95 2f54 s GLN 2 N -2.18 2.59 -0.08 9.51 -0.21 -1.26 -4.60 119.66 123.43 2f54 s GLN 2 Ca 0.00 -0.89 0.03 0.00 0.02 0.00 0.00 55.36 54.53 2f54 s GLN 2 Cb 0.00 -2.19 -0.01 0.00 1.00 0.00 0.00 33.01 31.80 2f54 s GLN 2 CO 0.00 0.38 -0.19 1.03 -2.12 0.00 0.00 175.29 174.39 2f54 s ARG 3 N -0.15 2.84 0.31 2.91 3.00 -0.37 -4.93 118.95 122.55 2f54 s ARG 3 Ca -0.04 -0.79 -0.16 0.00 0.00 0.00 0.00 55.73 54.75 2f54 s ARG 3 Cb -0.14 -2.37 -0.09 0.00 0.00 0.00 0.00 34.95 32.36 2f54 s ARG 3 CO 0.04 0.37 0.74 -0.08 0.00 0.00 0.00 175.30 176.37 2f54 s THR 4 N -0.10 4.66 0.60 0.02 -1.32 -1.26 -1.64 115.64 116.61 2f54 s THR 4 Ca -0.04 1.00 -0.16 0.00 -1.21 0.00 0.00 61.69 61.29 2f54 s THR 4 Cb -0.14 -3.64 -0.03 0.00 -1.51 0.00 0.00 72.50 67.18 2f54 s THR 4 CO 0.04 -0.14 1.07 -2.84 -2.21 0.00 0.00 174.62 170.54 2f54 s PRO 5 N -2.86 3.22 0.03 7.08 0.02 -1.26 -4.28 135.00 136.95 2f54 s PRO 5 Ca 0.53 1.26 -0.11 0.00 0.02 0.00 0.00 61.00 62.70 2f54 s PRO 5 Cb -0.11 -2.02 -0.05 0.00 0.02 0.00 0.00 34.50 32.34 2f54 s PRO 5 CO 0.18 -0.90 0.36 0.15 -0.33 0.00 0.00 177.00 176.46 2f54 s LYS 6 N -4.04 3.75 -0.16 5.54 1.02 0.19 -4.85 119.74 121.20 2f54 s LYS 6 Ca 0.65 0.18 -0.01 0.00 0.02 0.00 0.00 55.97 56.81 2f54 s LYS 6 Cb -0.17 -3.09 0.04 0.00 -0.52 0.00 0.00 37.83 34.09 2f54 s LYS 6 CO 0.37 0.63 -0.03 0.42 -0.92 0.00 0.00 175.35 175.82 2f54 s ILE 7 N -1.26 0.95 -0.07 2.17 1.01 -1.26 -1.04 121.20 121.70 2f54 s ILE 7 Ca 0.28 -0.54 0.04 0.00 0.00 0.00 0.00 60.65 60.43 2f54 s ILE 7 Cb -0.14 -1.17 0.00 0.00 0.01 0.00 0.00 42.46 41.16 2f54 s ILE 7 CO 0.15 0.09 -0.18 0.00 0.00 0.00 0.00 174.94 175.01 2f54 s GLN 8 N 1.70 2.22 -0.10 2.79 -2.07 -0.89 -5.00 119.66 118.31 2f54 s GLN 8 Ca 0.01 -0.65 0.03 0.00 -1.82 0.00 0.00 55.36 52.93 2f54 s GLN 8 Cb -0.15 -1.79 0.00 0.00 -1.09 0.00 0.00 33.01 29.98 2f54 s GLN 8 CO -0.07 0.16 -0.22 0.54 -1.32 0.00 0.00 175.29 174.38 2f54 s VAL 9 N 0.34 1.92 0.38 3.63 0.11 -1.26 -0.92 120.40 124.60 2f54 s VAL 9 Ca -0.12 -0.93 -0.16 0.00 -2.93 0.00 0.00 61.98 57.84 2f54 s VAL 9 Cb -0.15 -1.68 0.06 0.00 -1.53 0.00 0.00 36.38 33.08 2f54 s VAL 9 CO 0.05 0.53 0.82 -0.72 -3.33 0.00 0.00 175.10 172.45 2f54 s TYR 10 N 0.50 0.15 0.19 1.54 1.13 -1.03 -4.56 117.35 115.27 2f54 s TYR 10 Ca -0.16 -0.84 0.07 0.00 -1.41 0.00 0.00 57.07 54.74 2f54 s TYR 10 Cb -0.17 0.85 -0.04 0.00 -1.10 0.00 0.00 41.96 41.50 2f54 s TYR 10 CO 0.06 -1.56 0.05 -1.54 -2.51 0.00 0.00 175.55 170.05 2f54 s SER 11 N -3.12 5.01 0.21 -0.18 1.04 -1.26 0.63 113.70 116.03 2f54 s SER 11 Ca 0.17 -0.34 -0.07 0.00 0.48 0.00 0.00 55.95 56.18 2f54 s SER 11 Cb -0.05 -1.14 0.16 0.00 0.10 0.00 0.00 66.02 65.09 2f54 s SER 11 CO 0.11 0.06 1.74 -0.09 0.98 0.00 0.00 173.24 176.05 2f54 h ARG 12 N 2.43 1.12 -5.58 4.02 2.43 -1.38 -3.45 114.38 113.97 2f54 h ARG 12 Ca -0.47 -0.25 -0.51 0.00 -0.81 0.00 0.00 59.98 57.94 2f54 h ARG 12 Cb 1.21 -0.16 -0.14 0.00 -0.42 0.00 0.00 29.97 30.47 2f54 h ARG 12 CO 0.60 0.97 -0.68 -1.01 -1.51 0.00 0.00 179.97 178.34 2f54 s HIS 13 N -5.35 2.01 0.26 2.20 3.76 -1.26 -5.03 115.29 111.88 2f54 s HIS 13 Ca -0.12 -0.66 -0.30 0.00 -0.15 0.00 0.00 55.06 53.82 2f54 s HIS 13 Cb 0.15 -1.14 -0.13 0.00 1.11 0.00 0.00 32.58 32.56 2f54 s HIS 13 CO 0.84 0.33 1.33 -2.30 -0.85 0.00 0.00 174.74 174.09 2f54 n PRO 14 N -0.61 1.91 -2.34 8.40 -0.02 -1.26 -4.87 135.00 136.21 2f54 n PRO 14 Ca -0.05 0.68 -0.43 0.00 -2.02 0.00 0.00 63.50 61.68 2f54 n PRO 14 Cb 0.63 -2.28 -0.02 0.00 -0.02 0.00 0.00 33.50 31.81 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 -0.35 3.60 -0.18 3.55 0.00 -1.26 -5.01 121.76 122.10 2f54 s ALA 15 Ca 0.65 0.64 -0.00 0.00 0.00 0.00 0.00 51.96 53.25 2f54 s ALA 15 Cb -0.66 -3.61 0.05 0.00 0.00 0.00 0.00 23.12 18.90 2f54 s ALA 15 CO 0.53 -1.06 -0.05 -1.21 0.00 0.00 0.00 175.76 173.98 2f54 s GLU 16 N 3.05 1.42 0.02 0.00 2.02 -1.26 -5.11 118.70 118.84 2f54 s GLU 16 Ca 0.59 -0.62 -0.39 0.00 0.02 0.00 0.00 54.97 54.58 2f54 s GLU 16 Cb -0.26 -2.15 -0.18 0.00 0.10 0.00 0.00 34.13 31.63 2f54 s GLU 16 CO 0.21 -0.49 1.22 0.09 0.02 0.00 0.00 175.26 176.31 2f54 n ASN 17 N 4.84 0.80 0.00 -0.19 3.02 -1.26 -1.46 115.26 121.02 2f54 n ASN 17 Ca -0.12 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 2f54 n ASN 17 Cb 0.47 -1.04 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 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 2.07 0.77 3.37 7.41 0.00 0.10 -4.98 105.19 113.93 2f54 n GLY 18 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 2f54 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2f54 s LYS 19 N -0.06 3.40 0.32 1.61 1.02 -0.53 -4.98 119.74 120.52 2f54 s LYS 19 Ca 0.00 -0.67 -0.28 0.00 0.02 0.00 0.00 55.97 55.03 2f54 s LYS 19 Cb 0.00 -2.66 -0.13 0.00 -0.52 0.00 0.00 37.83 34.52 2f54 s LYS 19 CO 0.00 0.19 1.25 0.45 -0.92 0.00 0.00 175.35 176.32 2f54 n SER 20 N 3.59 2.47 -0.88 2.83 2.88 -1.26 -4.31 113.62 118.95 2f54 n SER 20 Ca -0.18 1.20 0.00 0.00 -1.33 0.00 0.00 58.87 58.56 2f54 n SER 20 Cb 0.53 -1.44 0.00 0.00 -0.75 0.00 0.00 64.21 62.55 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 0.99 0.00 -3.94 -3.46 4.05 0.53 -4.99 115.26 108.43 2f54 n ASN 21 Ca 0.06 -0.88 -0.24 0.00 0.45 0.00 0.00 54.58 53.98 2f54 n ASN 21 Cb 0.35 0.00 -0.17 0.00 1.23 0.00 0.00 39.78 41.19 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 -6.66 1.26 -0.34 1.20 0.40 -1.26 -1.22 117.98 111.36 2f54 s PHE 22 Ca 0.00 -0.51 -0.22 0.00 -0.60 0.00 0.00 56.93 55.61 2f54 s PHE 22 Cb 0.00 -1.02 0.00 0.00 0.51 0.00 0.00 43.02 42.51 2f54 s PHE 22 CO 0.00 -0.34 0.70 -1.17 0.70 0.00 0.00 175.22 175.11 2f54 s LEU 23 N 1.15 4.18 0.20 -0.37 2.96 0.22 -0.85 118.68 126.17 2f54 s LEU 23 Ca -0.06 0.32 0.03 0.00 -0.22 0.00 0.00 54.13 54.20 2f54 s LEU 23 Cb -0.14 -2.90 -0.03 0.00 0.50 0.00 0.00 46.19 43.62 2f54 s LEU 23 CO -0.02 -0.62 0.35 0.20 -1.32 0.00 0.00 176.35 174.94 2f54 s ASN 24 N 1.76 6.34 -0.22 3.68 0.02 0.20 -2.15 114.94 124.57 2f54 s ASN 24 Ca 0.28 0.19 -0.04 0.00 -1.02 0.00 0.00 52.86 52.27 2f54 s ASN 24 Cb -0.14 -1.91 0.10 0.00 0.02 0.00 0.00 41.25 39.31 2f54 s ASN 24 CO 0.15 -0.03 0.23 0.00 0.02 0.00 0.00 177.10 177.47 2f54 s TYR 26 N 2.33 3.26 -0.07 0.00 5.04 -0.09 -1.27 117.35 126.54 2f54 s TYR 26 Ca 0.07 -1.13 -0.12 0.00 -2.44 0.00 0.00 57.07 53.46 2f54 s TYR 26 Cb -0.16 -2.54 -0.05 0.00 0.35 0.00 0.00 41.96 39.57 2f54 s TYR 26 CO -0.16 -0.70 0.29 0.14 -1.34 0.00 0.00 175.55 173.78 2f54 s VAL 27 N 1.51 5.25 0.32 3.14 -7.23 -0.85 -2.10 120.40 120.44 2f54 s VAL 27 Ca 0.02 0.57 -0.02 0.00 -1.81 0.00 0.00 61.98 60.73 2f54 s VAL 27 Cb -0.20 -3.59 -0.01 0.00 0.56 0.00 0.00 36.38 33.14 2f54 s VAL 27 CO 0.05 0.55 0.42 -0.44 -0.31 0.00 0.00 175.10 175.38 2f54 s SER 28 N -0.73 0.83 -1.23 4.85 0.01 -0.20 -2.07 113.70 115.15 2f54 s SER 28 Ca 0.19 -1.45 -0.08 0.00 1.31 0.00 0.00 55.95 55.92 2f54 s SER 28 Cb -0.14 0.62 0.06 0.00 0.21 0.00 0.00 66.02 66.77 2f54 s SER 28 CO 0.08 -1.21 0.42 0.61 0.41 0.00 0.00 173.24 173.55 2f54 n GLY 29 N -0.52 -0.49 3.54 3.44 0.00 -1.16 0.55 105.19 110.55 2f54 n GLY 29 Ca 0.02 0.08 -0.25 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.88 2.41 -0.29 1.61 -0.71 -1.23 -4.20 117.98 112.70 2f54 s PHE 30 Ca 0.35 -0.42 -0.22 0.00 -1.04 0.00 0.00 56.93 55.60 2f54 s PHE 30 Cb -0.18 -1.26 0.17 0.00 -1.21 0.00 0.00 43.02 40.53 2f54 s PHE 30 CO 0.43 0.61 1.21 -1.58 -1.34 0.00 0.00 175.22 174.55 2f54 s HIS 31 N -2.55 -0.27 1.20 3.49 2.46 -0.65 -0.68 115.29 118.29 2f54 s HIS 31 Ca 0.32 0.62 -0.17 0.00 0.47 0.00 0.00 55.06 56.30 2f54 s HIS 31 Cb -0.01 0.35 0.28 0.00 -0.13 0.00 0.00 32.58 33.08 2f54 s HIS 31 CO 0.17 -0.13 1.06 -1.25 -2.47 0.00 0.00 174.74 172.11 2f54 s PRO 32 N 0.47 -1.21 0.41 2.88 0.04 -1.26 -1.24 135.00 135.09 2f54 s PRO 32 Ca 0.01 0.23 0.12 0.00 0.04 0.00 0.00 61.00 61.39 2f54 s PRO 32 Cb -0.04 -1.57 0.87 0.00 0.04 0.00 0.00 34.50 33.80 2f54 s PRO 32 CO -0.12 -3.76 1.94 1.03 0.04 0.00 0.00 177.00 176.13 2f54 h SER 33 N -2.63 0.11 -2.44 6.66 0.87 -1.99 -3.44 113.55 110.69 2f54 h SER 33 Ca -0.50 -0.02 -0.53 0.00 -1.23 0.00 0.00 61.79 59.51 2f54 h SER 33 Cb 1.32 -0.03 0.03 0.00 -0.44 0.00 0.00 62.40 63.28 2f54 h SER 33 CO 0.41 0.29 1.18 -1.81 -0.53 0.00 0.00 176.83 176.37 2f54 s ASP 34 N -6.94 6.42 -0.06 6.23 -0.00 -1.26 -4.95 116.67 116.11 2f54 s ASP 34 Ca -0.05 2.74 -0.22 0.00 -0.00 0.00 0.00 52.55 55.02 2f54 s ASP 34 Cb 0.15 -2.55 0.05 0.00 -0.00 0.00 0.00 42.92 40.57 2f54 s ASP 34 CO 0.72 -1.04 0.51 -0.51 -0.00 0.00 0.00 175.17 174.85 2f54 s ILE 35 N 3.59 0.02 -0.14 0.77 2.07 -1.26 -4.61 121.20 121.65 2f54 s ILE 35 Ca 0.85 -0.19 0.01 0.00 -1.41 0.00 0.00 60.65 59.92 2f54 s ILE 35 Cb -0.45 -0.80 0.02 0.00 0.13 0.00 0.00 42.46 41.36 2f54 s ILE 35 CO 0.39 -0.10 -0.17 -0.70 -1.91 0.00 0.00 174.94 172.45 2f54 s GLU 36 N -0.98 2.48 -0.06 3.50 2.12 -0.33 -5.01 118.70 120.42 2f54 s GLU 36 Ca -0.10 -0.64 0.00 0.00 0.36 0.00 0.00 54.97 54.59 2f54 s GLU 36 Cb -0.03 -2.14 0.02 0.00 0.26 0.00 0.00 34.13 32.24 2f54 s GLU 36 CO 0.06 -0.13 -0.04 0.08 -0.54 0.00 0.00 175.26 174.69 2f54 s VAL 37 N 1.16 0.58 0.21 3.70 1.01 -1.26 -0.78 120.40 125.03 2f54 s VAL 37 Ca -0.01 -0.08 0.09 0.00 0.00 0.00 0.00 61.98 61.97 2f54 s VAL 37 Cb -0.14 -0.65 -0.05 0.00 0.00 0.00 0.00 36.38 35.55 2f54 s VAL 37 CO -0.06 0.26 -0.16 -1.81 0.00 0.00 0.00 175.10 173.33 2f54 s ASP 38 N 1.36 2.75 -0.07 3.32 1.01 -0.10 -4.98 116.67 119.97 2f54 s ASP 38 Ca -0.04 -1.00 0.03 0.00 0.71 0.00 0.00 52.55 52.26 2f54 s ASP 38 Cb -0.13 -0.17 -0.02 0.00 1.01 0.00 0.00 42.92 43.61 2f54 s ASP 38 CO -0.03 -0.12 -0.18 -0.76 0.21 0.00 0.00 175.17 174.30 2f54 s LEU 39 N -3.26 2.51 -0.09 1.23 1.43 -1.26 -0.52 118.68 118.72 2f54 s LEU 39 Ca 0.23 -0.34 0.04 0.00 -1.03 0.00 0.00 54.13 53.03 2f54 s LEU 39 Cb -0.02 -1.51 -0.01 0.00 0.03 0.00 0.00 46.19 44.68 2f54 s LEU 39 CO 0.08 0.26 -0.22 -0.76 0.23 0.00 0.00 176.35 175.94 2f54 s LEU 40 N -0.24 2.20 -0.39 1.79 1.02 0.75 -0.64 118.68 123.15 2f54 s LEU 40 Ca 0.00 -0.50 -0.10 0.00 0.02 0.00 0.00 54.13 53.55 2f54 s LEU 40 Cb -0.13 -1.44 0.05 0.00 0.02 0.00 0.00 46.19 44.69 2f54 s LEU 40 CO 0.03 0.18 0.23 -0.75 0.02 0.00 0.00 176.35 176.06 2f54 s LYS 41 N 0.21 2.71 -1.47 1.70 2.20 0.83 -1.94 119.74 123.98 2f54 s LYS 41 Ca -0.14 -1.26 -0.08 0.00 -0.36 0.00 0.00 55.97 54.13 2f54 s LYS 41 Cb -0.17 -3.74 0.06 0.00 -1.51 0.00 0.00 37.83 32.47 2f54 s LYS 41 CO 0.07 -0.82 0.78 0.09 -0.36 0.00 0.00 175.35 175.12 2f54 n ASN 42 N 4.95 -2.82 0.00 1.43 3.02 0.62 -1.49 115.26 120.97 2f54 n ASN 42 Ca -0.11 -0.86 0.00 0.00 -0.03 0.00 0.00 54.58 53.58 2f54 n ASN 42 Cb 0.44 -3.65 0.00 0.00 -0.61 0.00 0.00 39.78 35.96 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 -1.67 2.05 3.75 7.41 0.00 -1.26 -5.00 105.19 110.47 2f54 n GLY 43 Ca -0.11 -0.43 -0.42 0.00 0.00 0.00 0.00 46.02 45.06 2f54 n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2f54 n GLU 44 N 0.00 2.63 -2.71 1.61 -0.58 -0.56 -4.88 120.64 116.15 2f54 n GLU 44 Ca 0.00 0.93 -0.42 0.00 -0.42 0.00 0.00 57.16 57.25 2f54 n GLU 44 Cb 0.00 -2.68 -0.03 0.00 -0.57 0.00 0.00 31.44 28.16 2f54 n GLU 44 CO 0.00 0.00 0.00 0.50 -0.48 0.00 0.00 177.13 177.15 2f54 s ARG 45 N -1.21 4.51 -0.15 3.49 3.00 -1.26 -0.12 118.95 127.21 2f54 s ARG 45 Ca 0.59 1.39 -0.29 0.00 -1.00 0.00 0.00 55.73 56.42 2f54 s ARG 45 Cb -0.50 -3.49 -0.01 0.00 0.00 0.00 0.00 34.95 30.95 2f54 s ARG 45 CO 0.55 -0.14 1.09 0.42 0.00 0.00 0.00 175.30 177.23 2f54 s ILE 46 N 1.36 4.58 0.02 4.11 1.01 0.18 -4.90 121.20 127.55 2f54 s ILE 46 Ca 0.50 1.88 -0.25 0.00 0.00 0.00 0.00 60.65 62.78 2f54 s ILE 46 Cb -0.20 -4.21 -0.18 0.00 0.01 0.00 0.00 42.46 37.88 2f54 s ILE 46 CO 0.24 -0.08 1.39 -0.33 0.00 0.00 0.00 174.94 176.16 2f54 h GLU 47 N 7.45 -0.15 -5.19 2.79 5.08 -1.94 -3.42 114.58 119.20 2f54 h GLU 47 Ca -0.27 0.01 -0.62 0.00 -1.00 0.00 0.00 59.36 57.48 2f54 h GLU 47 Cb 1.11 0.03 -0.14 0.00 0.50 0.00 0.00 28.75 30.26 2f54 h GLU 47 CO 0.92 0.15 -0.25 0.21 -1.00 0.00 0.00 179.01 179.04 2f54 s LYS 48 N -4.93 4.04 -0.07 2.33 2.20 -1.26 -5.03 119.74 117.02 2f54 s LYS 48 Ca -0.15 0.04 -0.05 0.00 -0.36 0.00 0.00 55.97 55.46 2f54 s LYS 48 Cb 0.03 -3.63 0.03 0.00 -1.51 0.00 0.00 37.83 32.75 2f54 s LYS 48 CO 0.63 -0.22 0.17 0.08 -0.36 0.00 0.00 175.35 175.65 2f54 s VAL 49 N 1.89 -0.02 0.45 4.02 1.01 -1.26 -4.82 120.40 121.66 2f54 s VAL 49 Ca 0.15 0.08 0.07 0.00 0.00 0.00 0.00 61.98 62.28 2f54 s VAL 49 Cb -0.15 -0.26 -0.02 0.00 0.00 0.00 0.00 36.38 35.95 2f54 s VAL 49 CO 0.09 0.03 0.29 -1.61 0.00 0.00 0.00 175.10 173.91 2f54 s GLU 50 N 0.64 2.33 0.02 2.72 2.02 -0.73 -4.94 118.70 120.75 2f54 s GLU 50 Ca -0.05 -1.79 -0.24 0.00 0.02 0.00 0.00 54.97 52.92 2f54 s GLU 50 Cb -0.06 -2.13 0.05 0.00 0.10 0.00 0.00 34.13 32.09 2f54 s GLU 50 CO -0.03 -0.26 0.54 -3.38 0.02 0.00 0.00 175.26 172.14 2f54 s HIS 51 N -2.60 -0.45 0.89 1.61 -3.43 -1.26 -1.30 115.29 108.75 2f54 s HIS 51 Ca 0.41 0.60 -0.12 0.00 -0.80 0.00 0.00 55.06 55.16 2f54 s HIS 51 Cb 0.00 0.33 0.13 0.00 -1.43 0.00 0.00 32.58 31.61 2f54 s HIS 51 CO 0.24 -0.61 1.10 -1.54 -2.00 0.00 0.00 174.74 171.92 2f54 s SER 52 N -1.72 3.57 0.30 7.38 1.04 -0.41 -4.97 113.70 118.89 2f54 s SER 52 Ca -0.07 1.34 -0.29 0.00 0.48 0.00 0.00 55.95 57.41 2f54 s SER 52 Cb -0.01 -2.02 -0.09 0.00 0.10 0.00 0.00 66.02 64.00 2f54 s SER 52 CO 0.02 -2.55 1.09 -1.81 0.98 0.00 0.00 173.24 170.96 2f54 s ASP 53 N -3.61 7.20 0.22 7.02 1.01 -1.26 -4.70 116.67 122.56 2f54 s ASP 53 Ca 0.63 2.23 -0.32 0.00 0.71 0.00 0.00 52.55 55.80 2f54 s ASP 53 Cb -0.17 -2.62 -0.12 0.00 1.01 0.00 0.00 42.92 41.02 2f54 s ASP 53 CO 0.56 -0.18 1.68 -0.11 0.21 0.00 0.00 175.17 177.32 2f54 n LEU 54 N 1.01 3.92 0.00 1.23 7.94 -1.26 -4.91 117.00 124.93 2f54 n LEU 54 Ca -0.00 1.08 -0.17 0.00 -1.11 0.00 0.00 56.01 55.80 2f54 n LEU 54 Cb 0.46 -1.55 -0.05 0.00 0.53 0.00 0.00 43.42 42.80 2f54 n LEU 54 CO 0.53 0.10 0.04 -0.24 -1.11 0.00 0.00 177.39 176.71 2f54 n SER 55 N 3.55 -1.08 -3.73 1.96 2.88 -1.23 -5.04 113.62 110.93 2f54 n SER 55 Ca 0.15 -3.08 -0.12 0.00 -1.33 0.00 0.00 58.87 54.48 2f54 n SER 55 Cb 0.34 2.18 -0.07 0.00 -0.75 0.00 0.00 64.21 65.91 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 -3.10 -0.16 0.95 0.66 -0.12 -1.26 -1.93 117.98 113.01 2f54 s PHE 56 Ca 0.35 0.09 -0.16 0.00 -0.05 0.00 0.00 56.93 57.16 2f54 s PHE 56 Cb 0.00 0.13 0.19 0.00 -0.63 0.00 0.00 43.02 42.72 2f54 s PHE 56 CO 0.25 -0.51 1.31 -1.12 -0.05 0.00 0.00 175.22 175.10 2f54 s SER 57 N -1.93 3.20 0.51 1.98 0.01 -0.12 -4.89 113.70 112.46 2f54 s SER 57 Ca -0.06 0.28 0.23 0.00 1.31 0.00 0.00 55.95 57.71 2f54 s SER 57 Cb -0.01 -0.35 1.36 0.00 0.21 0.00 0.00 66.02 67.23 2f54 s SER 57 CO -0.02 -2.68 2.08 0.07 0.41 0.00 0.00 173.24 173.10 2f54 h LYS 58 N -1.60 0.00 -0.06 12.44 5.09 -2.03 0.73 116.57 131.14 2f54 h LYS 58 Ca -0.44 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.30 2f54 h LYS 58 Cb 1.24 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.57 2f54 h LYS 58 CO 0.39 0.12 0.00 -0.40 -2.09 0.00 0.00 179.45 177.47 2f54 n ASP 59 N -3.90 0.60 0.00 7.07 5.75 -1.26 -4.91 116.55 119.90 2f54 n ASP 59 Ca -0.02 -1.55 0.00 0.00 -0.01 0.00 0.00 54.79 53.20 2f54 n ASP 59 Cb 0.21 -0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.26 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 -0.37 0.00 -2.81 2.11 7.02 0.25 -5.04 117.44 118.60 2f54 n TRP 60 Ca 0.14 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.27 2f54 n TRP 60 Cb 0.16 -0.03 -0.07 0.00 -2.42 0.00 0.00 31.31 28.95 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 -2.67 7.16 0.47 -0.99 1.04 -1.26 -4.70 113.70 112.75 2f54 s SER 61 Ca 0.00 1.76 -0.08 0.00 0.48 0.00 0.00 55.95 58.11 2f54 s SER 61 Cb 0.00 -2.56 -0.05 0.00 0.10 0.00 0.00 66.02 63.52 2f54 s SER 61 CO 0.00 -0.19 0.81 -0.36 0.98 0.00 0.00 173.24 174.49 2f54 s PHE 62 N -1.85 3.54 -0.12 5.02 0.08 0.14 -0.94 117.98 123.85 2f54 s PHE 62 Ca 0.55 0.96 -0.13 0.00 0.12 0.00 0.00 56.93 58.43 2f54 s PHE 62 Cb -0.15 -2.41 0.03 0.00 -0.57 0.00 0.00 43.02 39.93 2f54 s PHE 62 CO 0.19 -0.27 0.36 1.52 -0.10 0.00 0.00 175.22 176.92 2f54 s TYR 63 N -2.66 -0.37 0.01 0.36 -0.85 -0.81 -3.01 117.35 110.01 2f54 s TYR 63 Ca 0.50 0.87 -0.06 0.00 -0.52 0.00 0.00 57.07 57.86 2f54 s TYR 63 Cb -0.10 0.13 -0.00 0.00 0.38 0.00 0.00 41.96 42.36 2f54 s TYR 63 CO 0.41 -0.22 0.10 -0.51 -1.52 0.00 0.00 175.55 173.81 2f54 s LEU 64 N -0.02 1.70 -0.22 -3.49 1.02 -0.88 -3.58 118.68 113.21 2f54 s LEU 64 Ca -0.02 -0.27 -0.03 0.00 0.02 0.00 0.00 54.13 53.83 2f54 s LEU 64 Cb -0.03 0.55 -0.00 0.00 0.02 0.00 0.00 46.19 46.73 2f54 s LEU 64 CO 0.01 -0.35 -0.06 -0.22 0.02 0.00 0.00 176.35 175.75 2f54 s LEU 65 N -1.39 2.84 -0.15 1.79 1.98 -1.26 -2.01 118.68 120.47 2f54 s LEU 65 Ca -0.15 -0.44 -0.08 0.00 -2.89 0.00 0.00 54.13 50.57 2f54 s LEU 65 Cb -0.08 -1.71 -0.04 0.00 0.66 0.00 0.00 46.19 45.02 2f54 s LEU 65 CO 0.01 -0.02 0.12 -0.31 -1.89 0.00 0.00 176.35 174.25 2f54 s TYR 66 N 1.45 3.46 0.01 5.38 1.51 -0.40 -1.29 117.35 127.49 2f54 s TYR 66 Ca 0.05 0.38 -0.06 0.00 -1.01 0.00 0.00 57.07 56.44 2f54 s TYR 66 Cb -0.14 -2.03 -0.00 0.00 -0.11 0.00 0.00 41.96 39.68 2f54 s TYR 66 CO -0.04 0.49 0.10 0.00 -1.11 0.00 0.00 175.55 174.99 2f54 s THR 68 N -1.64 0.00 0.42 0.00 2.01 -0.91 -1.78 115.64 113.73 2f54 s THR 68 Ca -0.13 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 61.65 2f54 s THR 68 Cb -0.07 -1.00 -0.11 0.00 0.01 0.00 0.00 72.50 71.33 2f54 s THR 68 CO -0.00 0.00 0.95 -1.83 -0.69 0.00 0.00 174.62 173.05 2f54 s GLU 69 N -0.49 4.26 0.21 4.92 -1.05 -1.26 0.69 118.70 125.99 2f54 s GLU 69 Ca -0.04 1.16 -0.21 0.00 -0.15 0.00 0.00 54.97 55.72 2f54 s GLU 69 Cb -0.02 -2.26 0.04 0.00 -0.44 0.00 0.00 34.13 31.45 2f54 s GLU 69 CO 0.04 -0.00 0.63 -0.59 0.95 0.00 0.00 175.26 176.28 2f54 s PHE 70 N -2.10 -0.34 -0.34 4.83 -0.71 -0.36 -4.80 117.98 114.17 2f54 s PHE 70 Ca 0.61 0.01 0.03 0.00 -1.04 0.00 0.00 56.93 56.54 2f54 s PHE 70 Cb -0.11 0.58 0.10 0.00 -1.21 0.00 0.00 43.02 42.39 2f54 s PHE 70 CO 0.15 -1.00 0.07 0.99 -1.34 0.00 0.00 175.22 174.09 2f54 s THR 71 N -3.83 1.95 0.79 -4.49 2.01 -1.26 -0.34 115.64 110.47 2f54 s THR 71 Ca 0.06 -2.17 -0.13 0.00 0.31 0.00 0.00 61.69 59.77 2f54 s THR 71 Cb -0.03 -2.45 0.07 0.00 0.01 0.00 0.00 72.50 70.11 2f54 s THR 71 CO -0.04 -0.63 1.16 -2.16 -0.69 0.00 0.00 174.62 172.26 2f54 s PRO 72 N 1.02 1.83 0.00 4.92 0.04 -1.26 -4.72 135.00 136.83 2f54 s PRO 72 Ca 0.11 1.58 0.00 0.00 0.04 0.00 0.00 61.00 62.73 2f54 s PRO 72 Cb -0.19 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.54 2f54 s PRO 72 CO -0.12 -2.03 0.00 0.25 0.04 0.00 0.00 177.00 175.14 2f54 n THR 73 N -3.32 0.00 -0.01 1.26 -2.24 -1.26 0.02 114.28 108.73 2f54 n THR 73 Ca 0.12 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.87 2f54 n THR 73 Cb 0.51 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.72 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 -0.09 0.00 -0.78 4.39 -1.98 -3.40 114.58 112.72 2f54 h GLU 74 Ca 0.00 0.01 -0.18 0.00 0.34 0.00 0.00 59.36 59.53 2f54 h GLU 74 Cb 0.00 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.65 2f54 h GLU 74 CO 0.00 0.06 -0.86 1.57 -1.16 0.00 0.00 179.01 178.62 2f54 h LYS 75 N -1.02 0.00 -6.47 2.33 2.10 -2.03 -3.46 116.57 108.03 2f54 h LYS 75 Ca -0.01 0.00 -0.53 0.00 -2.00 0.00 0.00 60.65 58.11 2f54 h LYS 75 Cb 0.19 0.00 0.03 0.00 -0.90 0.00 0.00 32.23 31.55 2f54 h LYS 75 CO 0.02 0.86 1.04 -0.51 -2.00 0.00 0.00 179.45 178.85 2f54 s ASP 76 N -6.65 6.55 -0.18 7.07 -0.00 -1.26 -4.98 116.67 117.21 2f54 s ASP 76 Ca 0.02 2.57 -0.11 0.00 -0.00 0.00 0.00 52.55 55.02 2f54 s ASP 76 Cb 0.10 -2.56 -0.05 0.00 -0.00 0.00 0.00 42.92 40.40 2f54 s ASP 76 CO 0.80 -0.93 0.20 -1.61 -0.00 0.00 0.00 175.17 173.63 2f54 s GLU 77 N 2.70 4.19 0.20 8.23 2.02 -1.26 -4.69 118.70 130.09 2f54 s GLU 77 Ca 0.76 -0.08 0.11 0.00 0.02 0.00 0.00 54.97 55.78 2f54 s GLU 77 Cb -0.42 -3.41 -0.04 0.00 0.10 0.00 0.00 34.13 30.36 2f54 s GLU 77 CO 0.34 0.30 -0.22 0.71 0.02 0.00 0.00 175.26 176.40 2f54 s TYR 78 N 0.34 2.35 0.01 1.61 2.02 -1.26 -0.28 117.35 122.14 2f54 s TYR 78 Ca 0.12 -0.34 -0.28 0.00 -0.37 0.00 0.00 57.07 56.20 2f54 s TYR 78 Cb -0.12 -1.15 0.09 0.00 -0.40 0.00 0.00 41.96 40.38 2f54 s TYR 78 CO 0.01 0.51 0.81 0.00 -1.57 0.00 0.00 175.55 175.31 2f54 s ALA 79 N -1.73 -1.77 -0.11 3.71 0.00 -0.82 -0.07 121.76 120.97 2f54 s ALA 79 Ca 0.22 0.98 -0.03 0.00 0.00 0.00 0.00 51.96 53.13 2f54 s ALA 79 Cb -0.08 0.36 -0.03 0.00 0.00 0.00 0.00 23.12 23.36 2f54 s ALA 79 CO 0.11 -0.63 0.01 0.00 0.00 0.00 0.00 175.76 175.24 2f54 s ARG 81 N -0.58 2.16 0.01 0.00 3.00 0.33 -0.44 118.95 123.43 2f54 s ARG 81 Ca 0.10 -0.97 0.07 0.00 -1.00 0.00 0.00 55.73 53.92 2f54 s ARG 81 Cb -0.12 -2.56 -0.03 0.00 0.00 0.00 0.00 34.95 32.24 2f54 s ARG 81 CO 0.02 -0.45 -0.21 0.08 0.00 0.00 0.00 175.30 174.74 2f54 s VAL 82 N 1.31 2.53 -0.01 7.11 1.01 0.60 -0.92 120.40 132.03 2f54 s VAL 82 Ca -0.03 -1.11 0.02 0.00 0.00 0.00 0.00 61.98 60.86 2f54 s VAL 82 Cb -0.17 -1.99 -0.00 0.00 0.00 0.00 0.00 36.38 34.22 2f54 s VAL 82 CO -0.08 0.46 -0.06 0.21 0.00 0.00 0.00 175.10 175.63 2f54 s ASN 83 N -1.04 0.77 0.16 3.32 3.84 0.04 0.43 114.94 122.46 2f54 s ASN 83 Ca 0.12 -0.12 -0.14 0.00 0.21 0.00 0.00 52.86 52.93 2f54 s ASN 83 Cb -0.10 -0.11 0.02 0.00 -0.55 0.00 0.00 41.25 40.51 2f54 s ASN 83 CO 0.02 0.07 0.41 -2.28 -2.79 0.00 0.00 177.10 172.53 2f54 s HIS 84 N -0.08 -0.01 0.57 0.43 5.65 -1.26 -1.19 115.29 119.40 2f54 s HIS 84 Ca 0.01 -0.33 0.37 0.00 0.25 0.00 0.00 55.06 55.36 2f54 s HIS 84 Cb -0.03 0.22 2.04 0.00 -1.18 0.00 0.00 32.58 33.62 2f54 s HIS 84 CO -0.00 -0.78 2.27 -0.39 -0.65 0.00 0.00 174.74 175.19 2f54 h VAL 85 N 2.37 0.25 0.00 0.89 -1.51 -1.94 -0.52 116.25 115.78 2f54 h VAL 85 Ca -0.31 -0.11 0.00 0.00 -1.23 0.00 0.00 66.70 65.05 2f54 h VAL 85 Cb 1.25 1.08 0.00 0.00 -2.13 0.00 0.00 31.29 31.49 2f54 h VAL 85 CO 0.44 0.02 -0.08 0.35 -1.23 0.00 0.00 177.57 177.06 2f54 n THR 86 N -3.41 0.37 -4.53 7.19 -2.24 -1.26 -4.80 114.28 105.60 2f54 n THR 86 Ca -0.03 -0.19 -0.34 0.00 -2.27 0.00 0.00 64.05 61.23 2f54 n THR 86 Cb 0.11 -0.48 -0.11 0.00 -2.10 0.00 0.00 70.33 67.75 2f54 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2f54 s LEU 87 N -3.98 3.25 0.06 3.22 1.43 -0.20 -5.00 118.68 117.45 2f54 s LEU 87 Ca 0.11 -0.03 0.18 0.00 -1.03 0.00 0.00 54.13 53.36 2f54 s LEU 87 Cb 0.15 -1.73 -0.14 0.00 0.03 0.00 0.00 46.19 44.49 2f54 s LEU 87 CO 0.59 0.31 0.77 -1.54 0.23 0.00 0.00 176.35 176.71 2f54 n SER 88 N 2.61 0.73 -4.22 2.29 3.41 -1.26 -4.55 113.62 112.62 2f54 n SER 88 Ca -0.18 0.32 -0.26 0.00 -0.26 0.00 0.00 58.87 58.48 2f54 n SER 88 Cb 0.53 0.40 -0.15 0.00 -0.26 0.00 0.00 64.21 64.73 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 -3.00 1.56 0.30 4.33 -0.21 -1.26 -5.10 119.66 116.28 2f54 s GLN 89 Ca -0.03 -0.78 -0.28 0.00 0.02 0.00 0.00 55.36 54.28 2f54 s GLN 89 Cb 0.09 -1.56 -0.14 0.00 1.00 0.00 0.00 33.01 32.41 2f54 s GLN 89 CO 0.82 0.42 1.10 -2.30 -2.12 0.00 0.00 175.29 173.20 2f54 n PRO 90 N 2.37 1.59 -3.67 2.91 -0.02 -1.26 -4.90 135.00 132.02 2f54 n PRO 90 Ca -0.16 0.56 -0.39 0.00 -2.02 0.00 0.00 63.50 61.49 2f54 n PRO 90 Cb 0.53 -1.99 -0.11 0.00 -0.02 0.00 0.00 33.50 31.90 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 1.46 5.20 -0.18 0.00 -1.09 -1.26 -0.29 121.20 125.04 2f54 s ILE 92 Ca 0.01 0.69 -0.01 0.00 -2.23 0.00 0.00 60.65 59.11 2f54 s ILE 92 Cb -0.20 -3.67 0.05 0.00 -1.58 0.00 0.00 42.46 37.06 2f54 s ILE 92 CO 0.04 0.47 -0.01 -0.69 -1.23 0.00 0.00 174.94 173.52 2f54 s VAL 93 N -0.23 0.87 0.43 2.92 1.01 0.42 -4.98 120.40 120.85 2f54 s VAL 93 Ca 0.21 -0.64 -0.25 0.00 0.00 0.00 0.00 61.98 61.30 2f54 s VAL 93 Cb -0.15 -1.20 -0.08 0.00 0.00 0.00 0.00 36.38 34.96 2f54 s VAL 93 CO 0.08 -0.04 1.25 -0.54 0.00 0.00 0.00 175.10 175.85 2f54 s LYS 94 N 1.72 3.84 -0.22 2.72 1.02 -1.26 -1.47 119.74 126.07 2f54 s LYS 94 Ca -0.01 2.02 -0.27 0.00 0.02 0.00 0.00 55.97 57.74 2f54 s LYS 94 Cb -0.16 -2.60 -0.00 0.00 -0.52 0.00 0.00 37.83 34.54 2f54 s LYS 94 CO -0.07 -0.56 0.92 -0.46 -0.92 0.00 0.00 175.35 174.25 2f54 s TRP 95 N -1.36 3.34 -0.19 3.18 -0.00 0.89 -4.92 118.94 119.89 2f54 s TRP 95 Ca 0.60 1.29 -0.05 0.00 -0.00 0.00 0.00 56.10 57.95 2f54 s TRP 95 Cb -0.35 -3.13 -0.02 0.00 -0.00 0.00 0.00 33.47 29.97 2f54 s TRP 95 CO 0.44 -0.40 -0.01 0.34 -0.00 0.00 0.00 176.95 177.31 2f54 s ASP 96 N 1.25 4.76 0.00 5.86 2.15 -1.26 -4.74 116.67 124.69 2f54 s ASP 96 Ca 0.39 -0.21 0.21 0.00 0.43 0.00 0.00 52.55 53.38 2f54 s ASP 96 Cb -0.15 -1.80 0.89 0.00 -0.30 0.00 0.00 42.92 41.55 2f54 s ASP 96 CO 0.08 0.08 1.67 -2.11 -0.17 0.00 0.00 175.17 174.72 2f54 n ARG 97 N 4.12 0.00 -0.64 4.34 1.85 -1.26 -2.42 116.66 122.65 2f54 n ARG 97 Ca -0.17 0.14 0.05 0.00 -1.00 0.00 0.00 57.85 56.87 2f54 n ARG 97 Cb 0.52 -1.50 0.30 0.00 -1.05 0.00 0.00 32.46 30.73 2f54 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2f54 n ASP 98 N -1.50 4.43 0.00 2.89 10.43 -1.26 -4.87 116.55 126.68 2f54 n ASP 98 Ca 0.05 -2.64 0.00 0.00 2.57 0.00 0.00 54.79 54.77 2f54 n ASP 98 Cb 0.24 -0.62 0.00 0.00 1.84 0.00 0.00 41.12 42.58 2f54 n ASP 98 CO 0.00 0.00 0.00 0.80 -1.07 0.00 0.00 177.20 176.93