#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j98 h GLU 5 N 0.00 0.04 -0.31 5.55 4.22 -2.00 -2.13 114.58 119.95 1j98 h GLU 5 Ca 0.00 -0.00 -0.03 0.00 0.08 0.00 0.00 59.36 59.40 1j98 h GLU 5 Cb 0.00 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1j98 h GLU 5 CO 0.00 0.03 0.04 1.03 -2.18 0.00 0.00 179.01 177.93 1j98 h SER 6 N 0.05 0.41 0.34 1.04 0.87 -1.97 -0.52 113.55 113.77 1j98 h SER 6 Ca 0.60 -0.06 -0.00 0.00 -1.23 0.00 0.00 61.79 61.09 1j98 h SER 6 Cb 1.26 -0.11 -0.00 0.00 -0.44 0.00 0.00 62.40 63.11 1j98 h SER 6 CO -0.85 0.45 -0.02 -0.26 -0.53 0.00 0.00 176.83 175.62 1j98 h PHE 7 N 0.44 0.00 -0.00 2.24 0.04 -1.89 -2.57 116.94 115.20 1j98 h PHE 7 Ca 0.10 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.87 1j98 h PHE 7 Cb 0.23 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.38 1j98 h PHE 7 CO 0.01 0.02 -0.55 0.39 -0.60 0.00 0.00 178.31 177.58 1j98 n GLU 8 N -3.25 0.23 -2.51 1.51 -0.58 -0.21 -4.89 120.64 110.94 1j98 n GLU 8 Ca -0.02 -0.15 -0.41 0.00 -0.42 0.00 0.00 57.16 56.16 1j98 n GLU 8 Cb 0.16 -1.50 -0.04 0.00 -0.57 0.00 0.00 31.44 29.50 1j98 n GLU 8 CO 0.00 0.00 0.00 -1.17 -0.48 0.00 0.00 177.13 175.48 1j98 s LEU 9 N -2.88 4.48 -0.84 -4.62 2.96 -0.97 -4.96 118.68 111.85 1j98 s LEU 9 Ca 0.13 2.09 -0.23 0.00 -0.22 0.00 0.00 54.13 55.90 1j98 s LEU 9 Cb 0.18 -3.60 0.06 0.00 0.50 0.00 0.00 46.19 43.32 1j98 s LEU 9 CO 0.69 -0.23 1.24 -0.62 -1.32 0.00 0.00 176.35 176.11 1j98 s ASP 10 N -0.08 6.35 0.60 3.68 -1.08 -1.26 -4.85 116.67 120.02 1j98 s ASP 10 Ca 0.50 -1.14 0.38 0.00 -0.52 0.00 0.00 52.55 51.76 1j98 s ASP 10 Cb -0.29 -2.50 1.80 0.00 -1.46 0.00 0.00 42.92 40.46 1j98 s ASP 10 CO 0.35 -1.52 2.15 0.45 0.52 0.00 0.00 175.17 177.11 1j98 h HIS 11 N 9.66 0.00 0.00 -5.34 3.86 -1.93 -1.73 115.15 119.67 1j98 h HIS 11 Ca -0.06 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 59.08 1j98 h HIS 11 Cb 1.04 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.50 1j98 h HIS 11 CO 1.15 0.01 -0.34 -0.91 0.86 0.00 0.00 177.93 178.70 1j98 h ASN 12 N 0.00 0.00 0.45 2.45 2.35 -1.92 -3.34 115.58 115.58 1j98 h ASN 12 Ca -0.00 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.73 1j98 h ASN 12 Cb 0.30 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.66 1j98 h ASN 12 CO 0.00 0.34 -1.57 0.00 -1.65 0.00 0.00 177.43 174.56 1j98 n ALA 13 N -2.27 2.59 -1.46 -0.83 0.00 -0.66 -4.96 120.51 112.93 1j98 n ALA 13 Ca 0.00 -0.43 -0.31 0.00 0.00 0.00 0.00 53.44 52.70 1j98 n ALA 13 Cb 0.51 -0.89 0.07 0.00 0.00 0.00 0.00 19.45 19.14 1j98 n ALA 13 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1j98 s VAL 14 N -3.38 3.71 -0.30 0.00 -7.23 -1.18 -4.61 120.40 107.41 1j98 s VAL 14 Ca -0.05 0.56 -0.00 0.00 -1.81 0.00 0.00 61.98 60.68 1j98 s VAL 14 Cb 0.12 -3.21 0.09 0.00 0.56 0.00 0.00 36.38 33.94 1j98 s VAL 14 CO 0.85 -0.73 0.07 -0.69 -0.31 0.00 0.00 175.10 174.30 1j98 s VAL 15 N -3.01 1.12 0.66 1.32 1.01 0.21 -4.92 120.40 116.80 1j98 s VAL 15 Ca 0.59 -1.46 -0.11 0.00 0.00 0.00 0.00 61.98 61.00 1j98 s VAL 15 Cb -0.15 -1.79 -0.01 0.00 0.00 0.00 0.00 36.38 34.43 1j98 s VAL 15 CO 0.55 -0.58 1.07 0.00 0.00 0.00 0.00 175.10 176.14 1j98 s ALA 16 N 1.51 2.99 0.54 5.51 0.00 -1.26 -4.41 121.76 126.64 1j98 s ALA 16 Ca 0.08 -0.22 -0.18 0.00 0.00 0.00 0.00 51.96 51.63 1j98 s ALA 16 Cb -0.18 -3.05 -0.06 0.00 0.00 0.00 0.00 23.12 19.83 1j98 s ALA 16 CO -0.20 -0.92 1.06 -2.14 0.00 0.00 0.00 175.76 173.56 1j98 s PRO 17 N -5.27 3.51 0.21 0.00 0.02 -1.25 -4.87 135.00 127.35 1j98 s PRO 17 Ca 0.57 1.34 -0.18 0.00 0.02 0.00 0.00 61.00 62.74 1j98 s PRO 17 Cb -0.11 -2.05 0.03 0.00 0.02 0.00 0.00 34.50 32.39 1j98 s PRO 17 CO 0.53 -0.67 0.56 1.52 -0.33 0.00 0.00 177.00 178.61 1j98 s TYR 18 N -2.14 -0.12 -0.17 6.54 -0.85 -0.54 -4.44 117.35 115.62 1j98 s TYR 18 Ca 0.67 -0.23 -0.01 0.00 -0.52 0.00 0.00 57.07 56.98 1j98 s TYR 18 Cb -0.17 0.44 0.00 0.00 0.38 0.00 0.00 41.96 42.61 1j98 s TYR 18 CO 0.28 -0.97 -0.14 0.08 -1.52 0.00 0.00 175.55 173.28 1j98 s VAL 19 N -3.88 2.72 -0.11 -3.49 1.01 -0.38 -1.21 120.40 115.05 1j98 s VAL 19 Ca 0.10 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.36 1j98 s VAL 19 Cb -0.02 -2.17 0.01 0.00 0.00 0.00 0.00 36.38 34.20 1j98 s VAL 19 CO -0.01 0.50 -0.18 -0.60 0.00 0.00 0.00 175.10 174.81 1j98 s ARG 20 N 1.03 2.45 -0.64 2.72 3.52 -0.30 -4.73 118.95 123.00 1j98 s ARG 20 Ca -0.01 -0.65 -0.26 0.00 -0.13 0.00 0.00 55.73 54.68 1j98 s ARG 20 Cb -0.15 -2.00 0.04 0.00 -1.56 0.00 0.00 34.95 31.28 1j98 s ARG 20 CO -0.03 -0.00 1.13 -1.58 -0.81 0.00 0.00 175.30 174.01 1j98 s HIS 21 N 0.80 2.56 -0.03 5.12 5.65 -1.26 -0.53 115.29 127.59 1j98 s HIS 21 Ca -0.10 0.02 0.22 0.00 0.25 0.00 0.00 55.06 55.45 1j98 s HIS 21 Cb -0.16 -4.42 -0.34 0.00 -1.18 0.00 0.00 32.58 26.49 1j98 s HIS 21 CO 0.01 -1.70 0.48 0.00 -0.65 0.00 0.00 174.74 172.88 1j98 s GLY 23 N -4.52 -0.47 0.01 0.00 0.00 -1.09 -4.98 107.32 96.26 1j98 s GLY 23 Ca -0.08 1.03 0.02 0.00 0.00 0.00 0.00 44.72 45.69 1j98 s GLY 23 CO 0.91 0.71 -0.08 0.54 0.00 0.00 0.00 173.10 175.18 1j98 s VAL 24 N -1.31 0.61 -0.02 1.40 0.11 -1.26 -1.14 120.40 118.79 1j98 s VAL 24 Ca -0.11 -0.50 0.01 0.00 -2.93 0.00 0.00 61.98 58.45 1j98 s VAL 24 Cb -0.01 -0.55 0.02 0.00 -1.53 0.00 0.00 36.38 34.31 1j98 s VAL 24 CO 0.08 0.05 -0.01 -1.00 -3.33 0.00 0.00 175.10 170.89 1j98 s HIS 25 N -0.43 0.31 0.16 1.54 3.76 0.16 -4.98 115.29 115.81 1j98 s HIS 25 Ca 0.01 -0.03 -0.30 0.00 -0.15 0.00 0.00 55.06 54.59 1j98 s HIS 25 Cb -0.04 -0.33 -0.07 0.00 1.11 0.00 0.00 32.58 33.25 1j98 s HIS 25 CO -0.00 -0.08 1.16 0.21 -0.85 0.00 0.00 174.74 175.18 1j98 s LYS 26 N 0.58 4.52 -0.04 1.40 2.47 -1.26 -0.97 119.74 126.44 1j98 s LYS 26 Ca -0.06 1.79 0.00 0.00 -1.56 0.00 0.00 55.97 56.15 1j98 s LYS 26 Cb -0.09 -3.28 0.02 0.00 -1.46 0.00 0.00 37.83 33.03 1j98 s LYS 26 CO -0.01 -0.06 -0.02 0.08 0.16 0.00 0.00 175.35 175.50 1j98 s VAL 27 N 0.11 0.35 0.00 4.02 1.01 -0.49 -4.89 120.40 120.52 1j98 s VAL 27 Ca 0.53 0.02 0.00 0.00 0.00 0.00 0.00 61.98 62.52 1j98 s VAL 27 Cb -0.31 -0.43 0.00 0.00 0.00 0.00 0.00 36.38 35.64 1j98 s VAL 27 CO 0.34 0.20 0.00 0.61 0.00 0.00 0.00 175.10 176.25 1j98 n GLY 28 N 4.31 0.66 0.09 4.51 0.00 -1.26 -0.86 105.19 112.65 1j98 n GLY 28 Ca -0.22 -0.80 0.12 0.00 0.00 0.00 0.00 46.02 45.12 1j98 n GLY 28 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1j98 n THR 29 N 0.00 0.51 -1.18 2.61 -2.24 -1.26 -4.55 114.28 108.16 1j98 n THR 29 Ca 0.00 -0.47 0.00 0.00 -2.27 0.00 0.00 64.05 61.31 1j98 n THR 29 Cb 0.00 -0.24 0.00 0.00 -2.10 0.00 0.00 70.33 67.99 1j98 n THR 29 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1j98 n ASP 30 N -2.50 0.00 -4.92 3.42 5.68 -1.25 -5.10 116.55 111.88 1j98 n ASP 30 Ca 0.01 -1.08 -0.21 0.00 -0.50 0.00 0.00 54.79 53.01 1j98 n ASP 30 Cb 0.52 -0.02 -0.02 0.00 -1.14 0.00 0.00 41.12 40.46 1j98 n ASP 30 CO 0.00 0.00 0.00 -0.83 -1.33 0.00 0.00 177.20 175.04 1j98 s GLY 31 N -0.08 1.40 0.02 6.12 0.00 -0.04 -5.01 107.32 109.74 1j98 s GLY 31 Ca 0.00 -1.37 -0.01 0.00 0.00 0.00 0.00 44.72 43.34 1j98 s GLY 31 CO 0.00 -1.36 -0.01 -1.34 0.00 0.00 0.00 173.10 170.38 1j98 s VAL 32 N -2.09 0.12 -0.08 1.40 -7.23 -1.26 -1.40 120.40 109.85 1j98 s VAL 32 Ca 0.37 -1.01 0.02 0.00 -1.81 0.00 0.00 61.98 59.54 1j98 s VAL 32 Cb -0.08 -0.46 -0.02 0.00 0.56 0.00 0.00 36.38 36.38 1j98 s VAL 32 CO 0.28 -0.56 -0.13 -0.69 -0.31 0.00 0.00 175.10 173.69 1j98 s VAL 33 N -1.81 3.11 -0.02 1.32 1.01 -0.14 -1.00 120.40 122.88 1j98 s VAL 33 Ca -0.13 -0.68 0.05 0.00 0.00 0.00 0.00 61.98 61.23 1j98 s VAL 33 Cb -0.07 -2.26 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 1j98 s VAL 33 CO -0.02 0.56 -0.17 0.20 0.00 0.00 0.00 175.10 175.68 1j98 s ASN 34 N -0.30 3.84 -0.02 3.32 0.01 -0.19 -0.67 114.94 120.94 1j98 s ASN 34 Ca 0.03 -0.29 0.08 0.00 -0.71 0.00 0.00 52.86 51.97 1j98 s ASN 34 Cb -0.13 -0.72 -0.02 0.00 0.41 0.00 0.00 41.25 40.79 1j98 s ASN 34 CO 0.03 0.32 -0.26 -0.54 -1.51 0.00 0.00 177.10 175.14 1j98 s LYS 35 N -0.89 2.06 -0.02 -0.60 1.02 -0.29 -1.00 119.74 120.01 1j98 s LYS 35 Ca 0.12 -0.92 0.04 0.00 0.02 0.00 0.00 55.97 55.23 1j98 s LYS 35 Cb -0.10 -2.00 -0.01 0.00 -0.52 0.00 0.00 37.83 35.20 1j98 s LYS 35 CO 0.02 0.55 -0.15 -0.06 -0.92 0.00 0.00 175.35 174.78 1j98 s PHE 36 N -0.61 1.42 -0.45 3.18 0.40 -0.05 -0.99 117.98 120.88 1j98 s PHE 36 Ca 0.10 -0.33 -0.21 0.00 -0.60 0.00 0.00 56.93 55.88 1j98 s PHE 36 Cb -0.10 -0.94 0.03 0.00 0.51 0.00 0.00 43.02 42.52 1j98 s PHE 36 CO -0.01 -0.08 0.67 0.34 0.70 0.00 0.00 175.22 176.84 1j98 s ASP 37 N -0.13 6.33 -0.62 1.36 2.15 0.31 -1.10 116.67 124.97 1j98 s ASP 37 Ca 0.01 -0.33 -0.15 0.00 0.43 0.00 0.00 52.55 52.52 1j98 s ASP 37 Cb -0.08 -2.33 0.16 0.00 -0.30 0.00 0.00 42.92 40.36 1j98 s ASP 37 CO 0.01 -0.82 0.56 -0.63 -0.17 0.00 0.00 175.17 174.12 1j98 s ILE 38 N 2.91 5.22 -0.38 4.11 -1.09 0.31 -1.15 121.20 131.13 1j98 s ILE 38 Ca 0.24 -1.82 -0.13 0.00 -2.23 0.00 0.00 60.65 56.70 1j98 s ILE 38 Cb -0.14 -4.32 0.01 0.00 -1.58 0.00 0.00 42.46 36.44 1j98 s ILE 38 CO 0.19 -0.91 0.25 -0.60 -1.23 0.00 0.00 174.94 172.64 1j98 s ARG 39 N 1.14 3.04 -0.17 2.79 6.06 -0.35 -0.95 118.95 130.51 1j98 s ARG 39 Ca 0.08 -0.95 -0.25 0.00 -2.50 0.00 0.00 55.73 52.11 1j98 s ARG 39 Cb -0.24 -3.83 -0.22 0.00 0.06 0.00 0.00 34.95 30.72 1j98 s ARG 39 CO -0.01 -0.65 0.51 0.74 -2.50 0.00 0.00 175.30 173.38 1j98 h PHE 40 N 8.52 0.00 -2.98 5.12 -1.00 -1.24 -1.43 116.94 123.93 1j98 h PHE 40 Ca -0.28 0.00 -0.61 0.00 2.81 0.00 0.00 57.97 59.89 1j98 h PHE 40 Cb 1.12 0.00 -0.09 0.00 3.61 0.00 0.00 35.95 40.59 1j98 h PHE 40 CO 0.58 1.15 -0.60 0.00 -1.61 0.00 0.00 178.31 177.83 1j98 s GLN 42 N -2.73 4.26 0.07 0.00 2.00 -1.26 -4.81 119.66 117.18 1j98 s GLN 42 Ca 0.29 1.66 -0.36 0.00 -2.00 0.00 0.00 55.36 54.95 1j98 s GLN 42 Cb -0.11 -3.72 -0.16 0.00 0.80 0.00 0.00 33.01 29.82 1j98 s GLN 42 CO 0.22 -0.65 1.45 -2.30 -0.50 0.00 0.00 175.29 173.50 1j98 n PRO 43 N 6.30 1.41 -1.42 1.67 -0.02 -1.26 -1.46 135.00 140.23 1j98 n PRO 43 Ca 0.13 0.51 -0.14 0.00 -2.02 0.00 0.00 63.50 61.98 1j98 n PRO 43 Cb 0.45 -2.19 -0.06 0.00 -0.02 0.00 0.00 33.50 31.68 1j98 n PRO 43 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1j98 n ASN 44 N 3.12 -5.21 0.00 2.55 3.02 -1.26 -4.75 115.26 112.73 1j98 n ASN 44 Ca 0.19 0.36 0.00 0.00 -0.03 0.00 0.00 54.58 55.10 1j98 n ASN 44 Cb 0.21 -3.98 0.00 0.00 -0.61 0.00 0.00 39.78 35.40 1j98 n ASN 44 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1j98 n LYS 45 N -1.95 0.00 -4.19 3.52 4.76 -0.53 -5.10 118.16 114.67 1j98 n LYS 45 Ca -0.14 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.18 1j98 n LYS 45 Cb 0.55 -0.45 -0.10 0.00 -1.84 0.00 0.00 35.03 33.19 1j98 n LYS 45 CO 0.00 0.00 0.00 -0.65 -1.37 0.00 0.00 177.40 175.38 1j98 s GLN 46 N -1.95 0.90 0.04 1.97 1.11 -0.85 -5.00 119.66 115.87 1j98 s GLN 46 Ca 0.00 -1.38 -0.18 0.00 0.01 0.00 0.00 55.36 53.80 1j98 s GLN 46 Cb 0.00 -0.21 0.04 0.00 -1.01 0.00 0.00 33.01 31.82 1j98 s GLN 46 CO 0.00 -0.05 0.41 0.00 0.01 0.00 0.00 175.29 175.67 1j98 s ALA 47 N -3.64 -1.02 0.40 6.09 0.00 -1.26 -4.24 121.76 118.10 1j98 s ALA 47 Ca 0.15 0.34 -0.13 0.00 0.00 0.00 0.00 51.96 52.32 1j98 s ALA 47 Cb 0.05 0.32 -0.07 0.00 0.00 0.00 0.00 23.12 23.42 1j98 s ALA 47 CO -0.03 -0.44 0.80 -1.64 0.00 0.00 0.00 175.76 174.45 1j98 s MET 48 N -2.37 3.87 0.49 0.00 -1.94 -0.13 -5.04 119.30 114.17 1j98 s MET 48 Ca -0.06 0.61 -0.19 0.00 -1.71 0.00 0.00 55.69 54.35 1j98 s MET 48 Cb -0.01 -2.35 -0.09 0.00 2.01 0.00 0.00 34.83 34.39 1j98 s MET 48 CO -0.02 -0.03 0.99 0.15 -0.01 0.00 0.00 175.02 176.11 1j98 s LYS 49 N -3.66 3.93 0.28 2.03 -0.14 -1.26 -4.88 119.74 116.04 1j98 s LYS 49 Ca 0.53 1.14 0.02 0.00 -1.36 0.00 0.00 55.97 56.31 1j98 s LYS 49 Cb -0.10 -2.13 0.61 0.00 -1.68 0.00 0.00 37.83 34.53 1j98 s LYS 49 CO 0.27 -0.29 1.78 -1.35 -0.76 0.00 0.00 175.35 175.00 1j98 h PRO 50 N 1.37 0.72 -0.45 -1.68 0.11 -1.98 -0.92 132.00 129.17 1j98 h PRO 50 Ca -0.48 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.49 1j98 h PRO 50 Cb 1.20 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.13 1j98 h PRO 50 CO 0.60 0.48 -0.09 0.38 -0.21 0.00 0.00 178.00 179.16 1j98 h ASP 51 N 0.74 0.85 -0.33 -2.05 3.04 -1.93 -1.10 116.42 115.65 1j98 h ASP 51 Ca 0.51 -0.35 0.03 0.00 -3.24 0.00 0.00 57.03 53.98 1j98 h ASP 51 Cb 0.71 -0.23 -0.03 0.00 -1.04 0.00 0.00 39.33 38.74 1j98 h ASP 51 CO -0.35 1.01 0.14 0.74 -2.04 0.00 0.00 179.24 178.74 1j98 h THR 52 N 0.68 0.95 -0.75 1.15 2.02 -1.64 -1.04 112.91 114.27 1j98 h THR 52 Ca 0.12 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 67.19 1j98 h THR 52 Cb 0.63 0.62 -0.04 0.00 -1.74 0.00 0.00 68.15 67.62 1j98 h THR 52 CO 0.04 0.05 0.48 0.40 0.37 0.00 0.00 175.52 176.87 1j98 h ILE 53 N 0.30 1.20 -0.15 3.11 2.04 -0.97 -0.51 117.51 122.53 1j98 h ILE 53 Ca 0.14 -0.41 -0.04 0.00 1.00 0.00 0.00 64.86 65.56 1j98 h ILE 53 Cb 0.09 0.12 -0.00 0.00 -0.74 0.00 0.00 36.82 36.28 1j98 h ILE 53 CO -0.12 0.20 -0.04 -0.74 0.00 0.00 0.00 178.15 177.45 1j98 h HIS 54 N 1.03 0.34 -0.53 1.37 2.76 -0.95 -0.37 115.15 118.79 1j98 h HIS 54 Ca 0.27 -0.07 -0.03 0.00 -2.20 0.00 0.00 60.37 58.34 1j98 h HIS 54 Cb -0.08 -0.08 -0.02 0.00 1.55 0.00 0.00 27.41 28.77 1j98 h HIS 54 CO -0.02 0.59 0.23 1.15 -1.30 0.00 0.00 177.93 178.58 1j98 h THR 55 N -0.01 1.21 -0.32 6.26 2.02 -0.99 -1.98 112.91 119.10 1j98 h THR 55 Ca 0.04 -0.62 -0.06 0.00 0.77 0.00 0.00 66.41 66.54 1j98 h THR 55 Cb 0.48 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.52 1j98 h THR 55 CO 0.02 0.24 -0.05 0.25 0.37 0.00 0.00 175.52 176.35 1j98 h LEU 56 N 0.71 0.49 -0.08 2.58 5.85 -1.02 0.18 115.31 124.02 1j98 h LEU 56 Ca 0.18 -0.11 0.02 0.00 0.84 0.00 0.00 57.88 58.81 1j98 h LEU 56 Cb 0.16 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 1j98 h LEU 56 CO -0.02 0.60 -0.06 -0.08 -0.34 0.00 0.00 178.44 178.54 1j98 h GLU 57 N 0.49 -0.07 -0.33 1.25 4.81 -0.72 0.39 114.58 120.40 1j98 h GLU 57 Ca 0.10 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.36 1j98 h GLU 57 Cb 0.40 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.76 1j98 h GLU 57 CO 0.02 -0.05 0.15 0.45 -0.73 0.00 0.00 179.01 178.85 1j98 h HIS 58 N -0.07 0.28 -0.39 0.92 3.86 -0.57 -1.25 115.15 117.93 1j98 h HIS 58 Ca 0.05 0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.26 1j98 h HIS 58 Cb 0.15 -0.08 -0.02 0.00 1.06 0.00 0.00 27.41 28.52 1j98 h HIS 58 CO -0.17 0.15 0.15 -0.07 0.86 0.00 0.00 177.93 178.85 1j98 h LEU 59 N 0.32 0.54 -0.21 2.43 3.38 -0.65 -1.07 115.31 120.05 1j98 h LEU 59 Ca 0.14 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 1j98 h LEU 59 Cb 0.07 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1j98 h LEU 59 CO -0.11 0.56 0.02 -0.07 0.09 0.00 0.00 178.44 178.93 1j98 h LEU 60 N 0.48 0.35 -0.87 1.67 3.38 -0.85 -1.62 115.31 117.85 1j98 h LEU 60 Ca 0.13 -0.28 0.02 0.00 0.09 0.00 0.00 57.88 57.84 1j98 h LEU 60 Cb 0.19 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.80 1j98 h LEU 60 CO -0.01 0.54 0.57 0.00 0.09 0.00 0.00 178.44 179.63 1j98 h ALA 61 N 0.82 1.13 -0.15 1.53 0.00 -1.12 -0.69 119.26 120.79 1j98 h ALA 61 Ca 0.06 -0.05 -0.17 0.00 0.00 0.00 0.00 54.91 54.75 1j98 h ALA 61 Cb 0.35 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1j98 h ALA 61 CO 0.01 0.45 -0.63 0.35 0.00 0.00 0.00 179.25 179.43 1j98 h PHE 62 N 1.13 0.69 0.01 0.00 3.57 -1.12 -3.36 116.94 117.87 1j98 h PHE 62 Ca 0.33 -0.27 -0.34 0.00 3.53 0.00 0.00 57.97 61.23 1j98 h PHE 62 Cb -0.06 -0.12 -0.06 0.00 2.79 0.00 0.00 35.95 38.51 1j98 h PHE 62 CO -0.02 1.02 -2.06 2.41 -2.23 0.00 0.00 178.31 177.44 1j98 n THR 63 N -3.92 1.53 0.23 4.41 -1.04 -0.62 -4.36 114.28 110.51 1j98 n THR 63 Ca -0.04 -0.79 0.08 0.00 -2.04 0.00 0.00 64.05 61.25 1j98 n THR 63 Cb 0.65 -0.89 0.55 0.00 -1.82 0.00 0.00 70.33 68.82 1j98 n THR 63 CO 0.00 0.00 0.00 -0.29 -0.64 0.00 0.00 175.07 174.14 1j98 h ILE 64 N 0.01 0.91 -0.11 12.58 2.10 -1.27 -3.25 117.51 128.48 1j98 h ILE 64 Ca -0.42 -0.82 0.03 0.00 1.08 0.00 0.00 64.86 64.73 1j98 h ILE 64 Cb 2.10 1.47 -0.03 0.00 -1.09 0.00 0.00 36.82 39.27 1j98 h ILE 64 CO 0.05 0.21 -0.08 0.03 -1.08 0.00 0.00 178.15 177.28 1j98 h ARG 65 N 0.00 -0.09 -0.46 2.19 2.47 -1.76 0.29 114.38 117.02 1j98 h ARG 65 Ca -0.00 0.01 0.02 0.00 -1.26 0.00 0.00 59.98 58.74 1j98 h ARG 65 Cb 0.46 0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 28.77 1j98 h ARG 65 CO 0.03 -0.06 0.28 1.03 0.56 0.00 0.00 179.97 181.81 1j98 h SER 66 N -0.09 0.47 0.37 7.04 0.87 -1.85 -2.07 113.55 118.28 1j98 h SER 66 Ca 0.07 -0.00 -0.13 0.00 -1.23 0.00 0.00 61.79 60.50 1j98 h SER 66 Cb 0.20 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.04 1j98 h SER 66 CO -0.17 0.33 -0.55 0.45 -0.53 0.00 0.00 176.83 176.36 1j98 h HIS 67 N 0.57 0.25 0.00 2.24 3.86 -1.64 -2.85 115.15 117.58 1j98 h HIS 67 Ca 0.18 -0.09 -0.08 0.00 -1.16 0.00 0.00 60.37 59.22 1j98 h HIS 67 Cb -0.01 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 28.40 1j98 h HIS 67 CO -0.06 0.71 -0.38 0.00 0.86 0.00 0.00 177.93 179.06 1j98 h ALA 68 N 1.27 1.01 0.00 2.45 0.00 -0.62 -3.14 119.26 120.23 1j98 h ALA 68 Ca -0.00 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.57 1j98 h ALA 68 Cb 1.02 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 1j98 h ALA 68 CO 0.08 0.47 -0.00 1.05 0.00 0.00 0.00 179.25 180.85 1j98 h GLU 69 N 0.00 0.00 0.00 0.00 4.11 -1.13 -1.20 114.58 116.36 1j98 h GLU 69 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1j98 h GLU 69 Cb 0.89 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.14 1j98 h GLU 69 CO 0.05 0.00 0.00 0.87 0.07 0.00 0.00 179.01 180.00 1j98 h LYS 70 N 0.00 0.00 -5.00 1.06 1.57 -1.69 -3.42 116.57 109.09 1j98 h LYS 70 Ca -0.00 0.00 -0.64 0.00 -1.87 0.00 0.00 60.65 58.14 1j98 h LYS 70 Cb 0.08 0.00 -0.16 0.00 0.08 0.00 0.00 32.23 32.23 1j98 h LYS 70 CO 0.00 0.00 -0.36 0.71 -0.57 0.00 0.00 179.45 179.23 1j98 s TYR 71 N -3.50 3.23 -0.87 -1.35 1.51 -0.45 -4.98 117.35 110.94 1j98 s TYR 71 Ca 0.03 0.19 0.26 0.00 -1.01 0.00 0.00 57.07 56.54 1j98 s TYR 71 Cb 0.09 -2.52 0.70 0.00 -0.11 0.00 0.00 41.96 40.11 1j98 s TYR 71 CO 0.53 -0.25 1.58 -0.25 -1.11 0.00 0.00 175.55 176.04 1j98 n ASP 72 N 5.24 0.47 -0.43 2.29 10.43 -1.26 -4.11 116.55 129.17 1j98 n ASP 72 Ca -0.11 0.16 0.09 0.00 2.57 0.00 0.00 54.79 57.51 1j98 n ASP 72 Cb 0.51 -0.12 -0.00 0.00 1.84 0.00 0.00 41.12 43.35 1j98 n ASP 72 CO 0.00 0.00 0.00 1.41 -1.07 0.00 0.00 177.20 177.54 1j98 n HIS 73 N -1.77 0.00 -3.93 1.24 8.25 -1.26 -4.95 115.22 112.80 1j98 n HIS 73 Ca 0.05 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.43 1j98 n HIS 73 Cb 0.38 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.41 1j98 n HIS 73 CO 0.00 0.00 0.00 -0.59 0.64 0.00 0.00 176.34 176.39 1j98 s PHE 74 N -2.16 0.26 0.03 4.41 -0.12 -1.26 -3.05 117.98 116.09 1j98 s PHE 74 Ca 0.16 -0.73 0.01 0.00 -0.05 0.00 0.00 56.93 56.32 1j98 s PHE 74 Cb 0.15 -0.16 -0.02 0.00 -0.63 0.00 0.00 43.02 42.36 1j98 s PHE 74 CO 0.48 -0.49 -0.05 -0.51 -0.05 0.00 0.00 175.22 174.60 1j98 s ASP 75 N -2.87 0.54 -0.05 1.98 1.01 -0.37 -4.85 116.67 112.06 1j98 s ASP 75 Ca 0.05 -0.49 -0.28 0.00 0.71 0.00 0.00 52.55 52.54 1j98 s ASP 75 Cb 0.06 0.06 -0.03 0.00 1.01 0.00 0.00 42.92 44.02 1j98 s ASP 75 CO -0.11 -0.23 0.93 -0.63 0.21 0.00 0.00 175.17 175.34 1j98 s ILE 76 N -1.32 4.88 -0.24 0.77 -1.09 -1.26 -0.69 121.20 122.25 1j98 s ILE 76 Ca -0.12 1.92 -0.10 0.00 -2.23 0.00 0.00 60.65 60.12 1j98 s ILE 76 Cb -0.09 -4.26 -0.17 0.00 -1.58 0.00 0.00 42.46 36.36 1j98 s ILE 76 CO -0.00 0.13 -0.10 -0.38 -1.23 0.00 0.00 174.94 173.35 1j98 n ILE 77 N 4.09 1.56 -3.56 2.92 5.41 0.29 -4.89 119.36 125.19 1j98 n ILE 77 Ca 0.05 -0.41 -0.15 0.00 1.00 0.00 0.00 62.75 63.24 1j98 n ILE 77 Cb 0.50 -1.76 -0.06 0.00 -0.71 0.00 0.00 39.64 37.61 1j98 n ILE 77 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1j98 s ASP 78 N -7.04 -0.61 -0.08 4.38 2.15 -0.98 -5.00 116.67 109.48 1j98 s ASP 78 Ca -0.33 0.80 0.01 0.00 0.43 0.00 0.00 52.55 53.45 1j98 s ASP 78 Cb 0.10 0.68 0.02 0.00 -0.30 0.00 0.00 42.92 43.42 1j98 s ASP 78 CO 0.58 -0.47 -0.08 -0.51 -0.17 0.00 0.00 175.17 174.52 1j98 s ILE 79 N -0.82 0.94 0.03 4.11 2.07 -1.26 -0.78 121.20 125.50 1j98 s ILE 79 Ca -0.07 -0.30 0.01 0.00 -1.41 0.00 0.00 60.65 58.89 1j98 s ILE 79 Cb -0.01 -0.93 -0.02 0.00 0.13 0.00 0.00 42.46 41.62 1j98 s ILE 79 CO 0.06 0.33 -0.06 -0.44 -1.91 0.00 0.00 174.94 172.93 1j98 s SER 80 N 1.25 0.59 0.59 4.50 0.01 -0.61 -4.93 113.70 115.10 1j98 s SER 80 Ca -0.04 -0.49 -0.17 0.00 1.31 0.00 0.00 55.95 56.56 1j98 s SER 80 Cb -0.14 0.05 -0.03 0.00 0.21 0.00 0.00 66.02 66.11 1j98 s SER 80 CO -0.03 -0.22 1.08 -2.16 0.41 0.00 0.00 173.24 172.32 1j98 s PRO 81 N -1.42 3.21 0.23 12.44 0.04 -1.26 -0.74 135.00 147.50 1j98 s PRO 81 Ca -0.11 1.34 -0.23 0.00 0.04 0.00 0.00 61.00 62.04 1j98 s PRO 81 Cb -0.09 -2.01 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 1j98 s PRO 81 CO -0.00 -0.91 0.79 -1.64 0.04 0.00 0.00 177.00 175.28 1j98 s MET 82 N -3.86 4.42 0.00 4.56 -1.94 -0.32 -4.77 119.30 117.38 1j98 s MET 82 Ca 0.66 1.06 -0.00 0.00 -1.71 0.00 0.00 55.69 55.70 1j98 s MET 82 Cb -0.19 -2.97 -0.02 0.00 2.01 0.00 0.00 34.83 33.66 1j98 s MET 82 CO 0.35 0.42 0.58 0.41 -0.01 0.00 0.00 175.02 176.77 1j98 n GLY 83 N 0.94 1.01 0.33 -0.03 0.00 -1.26 -4.51 105.19 101.66 1j98 n GLY 83 Ca -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1j98 n GLY 83 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1j98 n GLN 85 N 2.46 0.00 0.00 1.61 6.02 -1.26 -5.14 117.38 121.07 1j98 n GLN 85 Ca 0.03 0.00 0.05 0.00 -0.01 0.00 0.00 57.00 57.07 1j98 n GLN 85 Cb 0.09 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.35 1j98 n GLN 85 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1j98 n THR 86 N 0.00 0.00 -3.11 5.09 -2.24 -1.26 -0.96 114.28 111.80 1j98 n THR 86 Ca 0.00 -0.41 0.00 0.00 -2.27 0.00 0.00 64.05 61.37 1j98 n THR 86 Cb 0.35 1.13 0.00 0.00 -2.10 0.00 0.00 70.33 69.71 1j98 n THR 86 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1j98 n GLY 87 N 0.84 -0.55 3.06 3.38 0.00 -1.26 -0.77 105.19 109.89 1j98 n GLY 87 Ca 0.04 -0.74 -0.11 0.00 0.00 0.00 0.00 46.02 45.21 1j98 n GLY 87 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1j98 s TYR 88 N -3.07 0.58 -0.15 1.61 1.51 -0.13 -1.17 117.35 116.53 1j98 s TYR 88 Ca 0.00 -0.61 -0.08 0.00 -1.01 0.00 0.00 57.07 55.37 1j98 s TYR 88 Cb 0.00 -0.36 -0.04 0.00 -0.11 0.00 0.00 41.96 41.45 1j98 s TYR 88 CO 0.00 -0.15 0.13 0.71 -1.11 0.00 0.00 175.55 175.13 1j98 s TYR 89 N -1.92 3.50 -0.17 2.71 1.51 0.08 -0.53 117.35 122.52 1j98 s TYR 89 Ca -0.07 0.42 -0.01 0.00 -1.01 0.00 0.00 57.07 56.40 1j98 s TYR 89 Cb -0.06 -2.02 -0.00 0.00 -0.11 0.00 0.00 41.96 39.77 1j98 s TYR 89 CO -0.02 0.54 -0.13 -1.17 -1.11 0.00 0.00 175.55 173.66 1j98 s LEU 90 N -0.46 2.54 -0.18 -1.29 2.96 -0.26 -1.57 118.68 120.42 1j98 s LEU 90 Ca 0.12 -0.47 -0.02 0.00 -0.22 0.00 0.00 54.13 53.54 1j98 s LEU 90 Cb -0.12 -1.60 -0.01 0.00 0.50 0.00 0.00 46.19 44.97 1j98 s LEU 90 CO 0.02 0.05 -0.08 -0.69 -1.32 0.00 0.00 176.35 174.33 1j98 s VAL 91 N 1.01 3.24 0.12 1.68 1.01 0.04 -0.87 120.40 126.64 1j98 s VAL 91 Ca -0.01 -0.56 0.06 0.00 0.00 0.00 0.00 61.98 61.47 1j98 s VAL 91 Cb -0.15 -2.43 -0.04 0.00 0.00 0.00 0.00 36.38 33.77 1j98 s VAL 91 CO -0.03 0.47 -0.15 0.68 0.00 0.00 0.00 175.10 176.08 1j98 s VAL 92 N 0.97 1.39 0.03 2.92 -7.23 -0.17 -0.54 120.40 117.77 1j98 s VAL 92 Ca -0.01 -1.70 -0.06 0.00 -1.81 0.00 0.00 61.98 58.40 1j98 s VAL 92 Cb -0.15 -1.54 -0.05 0.00 0.56 0.00 0.00 36.38 35.21 1j98 s VAL 92 CO -0.00 -0.37 0.27 -0.94 -0.31 0.00 0.00 175.10 173.75 1j98 s SER 93 N -2.40 6.48 0.00 4.85 1.04 0.13 -1.02 113.70 122.77 1j98 s SER 93 Ca 0.09 0.53 0.00 0.00 0.48 0.00 0.00 55.95 57.04 1j98 s SER 93 Cb -0.06 -2.07 0.00 0.00 0.10 0.00 0.00 66.02 63.99 1j98 s SER 93 CO 0.03 0.22 0.00 0.61 0.98 0.00 0.00 173.24 175.09 1j98 n GLY 94 N 0.91 -0.15 3.75 7.32 0.00 -0.17 -1.23 105.19 115.61 1j98 n GLY 94 Ca -0.10 -1.89 -0.37 0.00 0.00 0.00 0.00 46.02 43.66 1j98 n GLY 94 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1j98 s GLU 95 N -1.16 4.21 0.37 1.61 0.41 -1.17 -4.33 118.70 118.63 1j98 s GLU 95 Ca 0.00 0.23 -0.11 0.00 -0.41 0.00 0.00 54.97 54.68 1j98 s GLU 95 Cb 0.00 -3.39 0.04 0.00 -1.78 0.00 0.00 34.13 28.99 1j98 s GLU 95 CO 0.00 0.29 0.67 -0.08 -0.49 0.00 0.00 175.26 175.66 1j98 s THR 96 N 0.26 0.00 0.19 3.63 -1.32 -1.26 -4.42 115.64 112.72 1j98 s THR 96 Ca 0.20 -1.22 0.03 0.00 -1.21 0.00 0.00 61.69 59.49 1j98 s THR 96 Cb -0.14 -2.78 -0.05 0.00 -1.51 0.00 0.00 72.50 68.02 1j98 s THR 96 CO 0.07 0.00 -0.03 0.42 -2.21 0.00 0.00 174.62 172.87 1j98 s THR 97 N -2.60 0.99 0.32 5.08 -4.23 -1.26 -5.04 115.64 108.90 1j98 s THR 97 Ca 0.21 -2.03 0.03 0.00 -1.18 0.00 0.00 61.69 58.72 1j98 s THR 97 Cb -0.03 -2.15 0.29 0.00 1.34 0.00 0.00 72.50 71.94 1j98 s THR 97 CO 0.15 -0.48 1.92 0.28 -0.54 0.00 0.00 174.62 175.95 1j98 h SER 98 N 2.61 0.82 -0.66 3.99 0.02 -1.97 -1.36 113.55 117.00 1j98 h SER 98 Ca -0.37 0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 60.53 1j98 h SER 98 Cb 1.21 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 63.55 1j98 h SER 98 CO 0.64 0.52 0.21 0.00 -1.14 0.00 0.00 176.83 177.06 1j98 h ALA 99 N 1.54 0.87 -0.56 3.77 0.00 -1.96 0.62 119.26 123.54 1j98 h ALA 99 Ca 0.37 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.98 1j98 h ALA 99 Cb 0.25 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1j98 h ALA 99 CO -0.14 0.54 -0.02 1.49 0.00 0.00 0.00 179.25 181.12 1j98 h GLU 100 N 0.96 0.98 -0.62 0.00 4.81 -1.83 -2.32 114.58 116.57 1j98 h GLU 100 Ca 0.21 -0.31 -0.06 0.00 -0.13 0.00 0.00 59.36 59.08 1j98 h GLU 100 Cb 0.29 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 1j98 h GLU 100 CO -0.01 0.97 0.15 0.82 -0.73 0.00 0.00 179.01 180.22 1j98 h ILE 101 N 0.90 1.24 -0.38 2.32 1.08 -0.83 -0.90 117.51 120.94 1j98 h ILE 101 Ca 0.16 -0.89 0.02 0.00 -0.39 0.00 0.00 64.86 63.76 1j98 h ILE 101 Cb 0.55 0.61 -0.03 0.00 -3.07 0.00 0.00 36.82 34.88 1j98 h ILE 101 CO 0.03 0.34 0.22 0.58 -0.69 0.00 0.00 178.15 178.63 1j98 h VAL 102 N 0.92 1.03 -0.54 1.67 2.07 -0.66 0.83 116.25 121.58 1j98 h VAL 102 Ca 0.20 -0.15 -0.00 0.00 0.82 0.00 0.00 66.70 67.56 1j98 h VAL 102 Cb 0.33 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.62 1j98 h VAL 102 CO -0.00 0.08 0.32 0.44 0.02 0.00 0.00 177.57 178.43 1j98 h ASP 103 N 0.45 0.65 -0.31 0.57 3.32 -0.88 -0.60 116.42 119.61 1j98 h ASP 103 Ca 0.15 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1j98 h ASP 103 Cb 0.01 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.38 1j98 h ASP 103 CO -0.08 0.52 0.20 0.25 -1.72 0.00 0.00 179.24 178.42 1j98 h LEU 104 N 0.72 0.35 -1.11 1.55 5.85 -0.80 -1.97 115.31 119.89 1j98 h LEU 104 Ca 0.19 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.82 1j98 h LEU 104 Cb -0.00 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.92 1j98 h LEU 104 CO -0.04 0.26 -0.22 -0.07 -0.34 0.00 0.00 178.44 178.03 1j98 h LEU 105 N 0.42 0.34 -0.03 2.25 3.38 -0.60 -0.62 115.31 120.46 1j98 h LEU 105 Ca 0.11 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1j98 h LEU 105 Cb -0.05 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 40.61 1j98 h LEU 105 CO -0.02 0.58 0.01 -0.08 0.09 0.00 0.00 178.44 179.01 1j98 h GLU 106 N 0.32 0.04 -0.61 1.13 4.81 -0.85 0.55 114.58 119.97 1j98 h GLU 106 Ca 0.05 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.24 1j98 h GLU 106 Cb 0.58 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.92 1j98 h GLU 106 CO 0.04 0.26 0.24 -0.44 -0.73 0.00 0.00 179.01 178.38 1j98 h ASP 107 N -0.19 0.81 0.13 1.04 3.32 -1.17 -0.47 116.42 119.90 1j98 h ASP 107 Ca 0.01 -0.11 -0.01 0.00 0.02 0.00 0.00 57.03 56.94 1j98 h ASP 107 Cb 0.24 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.58 1j98 h ASP 107 CO 0.00 0.73 -0.06 0.74 -1.72 0.00 0.00 179.24 178.93 1j98 h THR 108 N 0.87 0.99 -0.05 0.35 2.02 -0.92 -2.85 112.91 113.32 1j98 h THR 108 Ca 0.21 -0.54 -0.12 0.00 0.77 0.00 0.00 66.41 66.72 1j98 h THR 108 Cb 0.18 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 67.91 1j98 h THR 108 CO -0.02 0.13 -0.53 0.24 0.37 0.00 0.00 175.52 175.71 1j98 h MET 109 N -0.44 0.15 -0.71 6.66 2.86 -0.76 -0.07 114.93 122.62 1j98 h MET 109 Ca -0.02 -0.09 0.02 0.00 -2.06 0.00 0.00 59.70 57.55 1j98 h MET 109 Cb 0.35 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.98 1j98 h MET 109 CO 0.03 0.65 0.47 0.87 1.06 0.00 0.00 176.91 179.99 1j98 h LYS 110 N 0.12 0.87 -0.01 1.72 1.57 -1.05 -0.51 116.57 119.27 1j98 h LYS 110 Ca 0.00 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.69 1j98 h LYS 110 Cb 0.98 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 33.10 1j98 h LYS 110 CO 0.08 0.58 -0.15 1.49 -0.57 0.00 0.00 179.45 180.88 1j98 h GLU 111 N 0.90 0.12 -0.24 3.15 4.81 -1.22 -3.36 114.58 118.74 1j98 h GLU 111 Ca 0.27 -0.11 -0.01 0.00 -0.13 0.00 0.00 59.36 59.38 1j98 h GLU 111 Cb -0.01 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 1j98 h GLU 111 CO -0.07 0.82 0.11 0.00 -0.73 0.00 0.00 179.01 179.14 1j98 h ALA 112 N 0.30 1.74 0.00 2.92 0.00 -0.64 -1.07 119.26 122.52 1j98 h ALA 112 Ca -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1j98 h ALA 112 Cb 0.86 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1j98 h ALA 112 CO 0.03 0.21 0.00 -0.39 0.00 0.00 0.00 179.25 179.10 1j98 h VAL 113 N 0.33 0.00 -0.01 0.00 -1.51 -1.24 -2.12 116.25 111.70 1j98 h VAL 113 Ca 0.09 -0.16 0.00 0.00 -1.23 0.00 0.00 66.70 65.40 1j98 h VAL 113 Cb 0.05 0.91 0.00 0.00 -2.13 0.00 0.00 31.29 30.12 1j98 h VAL 113 CO -0.01 0.00 -0.19 -0.62 -1.23 0.00 0.00 177.57 175.52 1j98 n GLU 114 N -2.59 1.25 -2.27 5.19 -0.58 -0.40 -4.94 120.64 116.30 1j98 n GLU 114 Ca -0.00 -0.81 -0.41 0.00 -0.42 0.00 0.00 57.16 55.51 1j98 n GLU 114 Cb 0.14 -1.48 -0.03 0.00 -0.57 0.00 0.00 31.44 29.50 1j98 n GLU 114 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 1j98 s ILE 115 N -2.31 3.29 -0.27 -3.67 1.01 -0.80 -4.93 121.20 113.51 1j98 s ILE 115 Ca 0.28 1.09 0.15 0.00 0.00 0.00 0.00 60.65 62.17 1j98 s ILE 115 Cb 0.20 -3.70 -0.21 0.00 0.01 0.00 0.00 42.46 38.76 1j98 s ILE 115 CO 0.45 0.18 0.44 0.35 0.00 0.00 0.00 174.94 176.36 1j98 n THR 116 N 2.36 0.00 -4.45 2.92 -2.24 -1.26 -4.93 114.28 106.68 1j98 n THR 116 Ca 0.05 -0.28 -0.23 0.00 -2.27 0.00 0.00 64.05 61.32 1j98 n THR 116 Cb 0.43 0.46 -0.17 0.00 -2.10 0.00 0.00 70.33 68.96 1j98 n THR 116 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 1j98 s GLU 117 N -2.81 1.47 -0.02 -0.78 2.12 -1.26 -5.11 118.70 112.31 1j98 s GLU 117 Ca -0.01 -0.33 -0.30 0.00 0.36 0.00 0.00 54.97 54.69 1j98 s GLU 117 Cb 0.10 -1.27 -0.05 0.00 0.26 0.00 0.00 34.13 33.17 1j98 s GLU 117 CO 0.62 -0.01 1.43 0.42 -0.54 0.00 0.00 175.26 177.18 1j98 s ILE 118 N 0.77 3.73 0.24 -3.70 1.01 -1.26 -4.94 121.20 117.05 1j98 s ILE 118 Ca -0.13 1.07 -0.30 0.00 0.00 0.00 0.00 60.65 61.29 1j98 s ILE 118 Cb -0.15 -3.69 -0.10 0.00 0.01 0.00 0.00 42.46 38.53 1j98 s ILE 118 CO 0.02 -0.02 1.46 -2.84 0.00 0.00 0.00 174.94 173.56 1j98 s PRO 119 N 2.73 4.25 -1.49 2.79 0.02 -1.26 -3.25 135.00 138.79 1j98 s PRO 119 Ca 0.65 2.32 0.00 0.00 0.02 0.00 0.00 61.00 63.99 1j98 s PRO 119 Cb -0.31 -3.11 0.00 0.00 0.02 0.00 0.00 34.50 31.10 1j98 s PRO 119 CO 0.26 -0.45 0.00 0.00 -0.33 0.00 0.00 177.00 176.48 1j98 n ALA 120 N 2.45 -0.43 -2.36 -1.55 0.00 -1.26 -4.92 120.51 112.45 1j98 n ALA 120 Ca 0.07 0.17 -0.43 0.00 0.00 0.00 0.00 53.44 53.25 1j98 n ALA 120 Cb 0.40 -1.81 0.00 0.00 0.00 0.00 0.00 19.45 18.04 1j98 n ALA 120 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1j98 n ALA 121 N -1.01 5.21 -3.18 0.00 0.00 -1.20 -4.02 120.51 116.31 1j98 n ALA 121 Ca -0.19 -4.28 -0.11 0.00 0.00 0.00 0.00 53.44 48.87 1j98 n ALA 121 Cb 0.62 -3.03 -0.04 0.00 0.00 0.00 0.00 19.45 17.00 1j98 n ALA 121 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1j98 s ASN 122 N 1.24 -0.34 0.41 0.00 2.20 -1.26 -4.97 114.94 112.22 1j98 s ASN 122 Ca 0.41 -0.26 0.14 0.00 -0.94 0.00 0.00 52.86 52.20 1j98 s ASN 122 Cb 0.09 0.53 0.85 0.00 -2.00 0.00 0.00 41.25 40.72 1j98 s ASN 122 CO -0.00 -0.93 1.90 -0.33 -2.94 0.00 0.00 177.10 174.81 1j98 h GLU 123 N 2.23 0.00 -0.17 3.55 5.08 -1.89 -1.40 114.58 121.98 1j98 h GLU 123 Ca -0.33 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 57.90 1j98 h GLU 123 Cb 1.27 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.51 1j98 h GLU 123 CO 0.42 0.28 -0.46 -0.22 -1.00 0.00 0.00 179.01 178.04 1j98 h LYS 124 N 0.00 0.42 -0.02 2.33 3.64 -1.97 -3.33 116.57 117.64 1j98 h LYS 124 Ca -0.00 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1j98 h LYS 124 Cb 0.50 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.33 1j98 h LYS 124 CO 0.04 0.80 -0.10 1.04 -2.27 0.00 0.00 179.45 178.96 1j98 n GLN 125 N -3.99 1.56 -3.78 1.90 6.02 -0.88 -4.98 117.38 113.23 1j98 n GLN 125 Ca -0.02 -1.39 -0.13 0.00 -0.01 0.00 0.00 57.00 55.45 1j98 n GLN 125 Cb 0.54 -1.34 -0.11 0.00 1.02 0.00 0.00 30.24 30.34 1j98 n GLN 125 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1j98 n GLY 127 N 2.87 -1.29 2.62 0.00 0.00 -1.26 -4.15 105.19 103.97 1j98 n GLY 127 Ca -0.13 -0.11 -0.12 0.00 0.00 0.00 0.00 46.02 45.66 1j98 n GLY 127 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1j98 n GLN 128 N -1.40 0.66 0.27 1.61 7.27 -1.26 -5.03 117.38 119.51 1j98 n GLN 128 Ca 0.09 -2.21 0.16 0.00 0.07 0.00 0.00 57.00 55.12 1j98 n GLN 128 Cb 0.26 -1.44 0.91 0.00 2.41 0.00 0.00 30.24 32.38 1j98 n GLN 128 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1j98 h ALA 129 N 4.37 1.58 0.00 1.69 0.00 -1.84 -1.33 119.26 123.73 1j98 h ALA 129 Ca -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1j98 h ALA 129 Cb 1.01 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.80 1j98 h ALA 129 CO 0.29 -0.10 0.00 0.87 0.00 0.00 0.00 179.25 180.30 1j98 h LYS 130 N 0.00 0.00 -3.63 0.00 1.57 -1.95 -3.40 116.57 109.15 1j98 h LYS 130 Ca 0.03 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 58.05 1j98 h LYS 130 Cb 0.17 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 32.31 1j98 h LYS 130 CO -0.00 0.00 1.73 -0.11 -0.57 0.00 0.00 179.45 180.50 1j98 n LEU 131 N -2.98 6.38 -3.96 2.94 7.94 -0.50 -4.90 117.00 121.92 1j98 n LEU 131 Ca 0.04 -4.70 -0.09 0.00 -1.11 0.00 0.00 56.01 50.15 1j98 n LEU 131 Cb 0.49 -1.48 -0.11 0.00 0.53 0.00 0.00 43.42 42.85 1j98 n LEU 131 CO 0.33 1.32 -0.33 -1.00 -1.11 0.00 0.00 177.39 176.59 1j98 s HIS 132 N 0.13 0.21 -0.37 1.96 3.76 -1.26 -4.52 115.29 115.21 1j98 s HIS 132 Ca 0.39 -0.44 0.04 0.00 -0.15 0.00 0.00 55.06 54.90 1j98 s HIS 132 Cb 0.07 -0.16 0.16 0.00 1.11 0.00 0.00 32.58 33.76 1j98 s HIS 132 CO 0.01 -0.20 0.46 0.34 -0.85 0.00 0.00 174.74 174.50 1j98 s ASP 133 N -1.39 0.22 0.18 1.40 3.68 -1.22 -4.89 116.67 114.65 1j98 s ASP 133 Ca -0.15 -1.11 -0.11 0.00 2.13 0.00 0.00 52.55 53.31 1j98 s ASP 133 Cb -0.09 1.08 0.09 0.00 -1.45 0.00 0.00 42.92 42.55 1j98 s ASP 133 CO -0.01 -0.25 1.75 0.25 0.13 0.00 0.00 175.17 177.04 1j98 h LEU 134 N 7.27 0.87 -0.96 -1.34 5.85 -1.96 -1.86 115.31 123.18 1j98 h LEU 134 Ca 0.02 -0.16 -0.02 0.00 0.84 0.00 0.00 57.88 58.57 1j98 h LEU 134 Cb 1.10 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.87 1j98 h LEU 134 CO 0.18 0.78 0.44 -0.33 -0.34 0.00 0.00 178.44 179.18 1j98 h GLU 135 N 0.89 1.18 -0.39 1.25 4.39 -1.99 -0.80 114.58 119.12 1j98 h GLU 135 Ca 0.22 -0.15 -0.04 0.00 0.34 0.00 0.00 59.36 59.73 1j98 h GLU 135 Cb 0.17 -0.23 -0.02 0.00 -0.10 0.00 0.00 28.75 28.58 1j98 h GLU 135 CO -0.02 0.88 0.08 0.78 -1.16 0.00 0.00 179.01 179.56 1j98 h GLY 136 N 1.20 0.70 0.98 -3.84 0.00 -1.89 -0.40 103.07 99.81 1j98 h GLY 136 Ca 0.29 -0.45 0.01 0.00 0.00 0.00 0.00 47.33 47.18 1j98 h GLY 136 CO -0.04 0.42 0.50 0.00 0.00 0.00 0.00 176.54 177.42 1j98 h ALA 137 N 0.93 0.97 -0.61 3.60 0.00 -1.11 -1.69 119.26 121.36 1j98 h ALA 137 Ca 0.12 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1j98 h ALA 137 Cb 0.35 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1j98 h ALA 137 CO 0.01 0.36 0.11 0.87 0.00 0.00 0.00 179.25 180.60 1j98 h LYS 138 N 1.01 0.97 -0.70 0.00 1.57 -0.86 -1.31 116.57 117.26 1j98 h LYS 138 Ca 0.29 -0.23 0.02 0.00 -1.87 0.00 0.00 60.65 58.85 1j98 h LYS 138 Cb -0.09 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 32.05 1j98 h LYS 138 CO -0.07 0.89 0.45 -0.09 -0.57 0.00 0.00 179.45 180.06 1j98 h ARG 139 N 0.92 0.87 -0.21 3.15 2.43 -0.51 -0.00 114.38 121.03 1j98 h ARG 139 Ca 0.19 -0.05 -0.17 0.00 -0.81 0.00 0.00 59.98 59.14 1j98 h ARG 139 Cb 0.38 -0.20 -0.00 0.00 -0.42 0.00 0.00 29.97 29.73 1j98 h ARG 139 CO 0.01 0.58 -0.54 -0.07 -1.51 0.00 0.00 179.97 178.43 1j98 h LEU 140 N 0.90 0.71 -0.54 3.80 -0.00 -1.05 -1.69 115.31 117.42 1j98 h LEU 140 Ca 0.27 -0.37 -0.12 0.00 -0.00 0.00 0.00 57.88 57.66 1j98 h LEU 140 Cb -0.04 -0.20 -0.02 0.00 -0.00 0.00 0.00 40.66 40.40 1j98 h LEU 140 CO -0.08 1.11 -0.13 0.24 -0.00 0.00 0.00 178.44 179.58 1j98 h MET 141 N 0.49 1.04 -0.62 1.13 2.86 -0.94 -1.23 114.93 117.66 1j98 h MET 141 Ca 0.01 -0.40 -0.04 0.00 -2.06 0.00 0.00 59.70 57.21 1j98 h MET 141 Cb 1.10 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 32.67 1j98 h MET 141 CO 0.11 1.09 0.22 0.00 1.06 0.00 0.00 176.91 179.38 1j98 h ARG 142 N 0.92 0.92 -0.37 1.72 3.08 -0.87 -0.12 114.38 119.65 1j98 h ARG 142 Ca 0.14 -0.16 0.00 0.00 0.07 0.00 0.00 59.98 60.03 1j98 h ARG 142 Cb 0.70 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 30.58 1j98 h ARG 142 CO 0.05 0.78 0.24 0.35 -1.07 0.00 0.00 179.97 180.32 1j98 h PHE 143 N 0.90 0.48 -0.13 3.04 3.57 -1.06 -1.08 116.94 122.66 1j98 h PHE 143 Ca 0.21 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.71 1j98 h PHE 143 Cb 0.22 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.80 1j98 h PHE 143 CO 0.02 0.32 0.09 2.35 -2.23 0.00 0.00 178.31 178.85 1j98 h TRP 144 N 0.50 0.17 0.00 0.41 2.91 -0.82 -2.32 115.95 116.80 1j98 h TRP 144 Ca 0.14 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.16 1j98 h TRP 144 Cb -0.04 -0.06 0.00 0.00 -0.51 0.00 0.00 29.16 28.56 1j98 h TRP 144 CO -0.05 0.12 0.00 1.28 -1.03 0.00 0.00 178.44 178.77 1j98 n LEU 145 N -4.99 0.52 0.15 0.65 4.77 -0.10 -2.00 117.00 116.01 1j98 n LEU 145 Ca -0.05 0.66 0.13 0.00 -0.03 0.00 0.00 56.01 56.73 1j98 n LEU 145 Cb 0.04 -0.64 0.47 0.00 -2.33 0.00 0.00 43.42 40.96 1j98 n LEU 145 CO 0.34 -0.63 0.88 0.77 -1.33 0.00 0.00 177.39 177.42 1j98 h SER 146 N 0.00 0.00 -3.53 -1.43 4.64 -0.61 -3.45 113.55 109.17 1j98 h SER 146 Ca 0.00 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.80 1j98 h SER 146 Cb 0.23 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.28 1j98 h SER 146 CO 0.00 0.00 0.05 -1.10 -0.87 0.00 0.00 176.83 174.91 1j98 s GLN 147 N -3.30 4.13 0.38 4.77 -1.52 -0.85 -5.06 119.66 118.22 1j98 s GLN 147 Ca 0.06 0.72 -0.25 0.00 -1.95 0.00 0.00 55.36 53.94 1j98 s GLN 147 Cb 0.10 -2.81 -0.09 0.00 -0.22 0.00 0.00 33.01 29.99 1j98 s GLN 147 CO 0.50 0.37 1.13 -0.51 -0.25 0.00 0.00 175.29 176.54 1j98 s ASP 148 N -1.80 6.68 0.26 5.90 1.01 -1.26 -4.93 116.67 122.52 1j98 s ASP 148 Ca 0.44 2.27 -0.02 0.00 0.71 0.00 0.00 52.55 55.94 1j98 s ASP 148 Cb -0.15 -2.61 0.44 0.00 1.01 0.00 0.00 42.92 41.61 1j98 s ASP 148 CO 0.20 -0.56 1.83 0.11 0.21 0.00 0.00 175.17 176.96 1j98 h LYS 149 N 2.77 0.90 -0.32 8.23 1.57 -1.97 -1.18 116.57 126.57 1j98 h LYS 149 Ca -0.48 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.24 1j98 h LYS 149 Cb 1.23 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 33.32 1j98 h LYS 149 CO 0.63 0.60 0.18 1.05 -0.57 0.00 0.00 179.45 181.34 1j98 h GLU 150 N 0.93 0.43 -0.01 3.15 4.11 -1.99 -2.09 114.58 119.11 1j98 h GLU 150 Ca 0.43 -0.03 -0.24 0.00 0.07 0.00 0.00 59.36 59.58 1j98 h GLU 150 Cb 0.35 -0.09 0.01 0.00 0.50 0.00 0.00 28.75 29.52 1j98 h GLU 150 CO -0.23 0.31 -0.97 0.93 0.07 0.00 0.00 179.01 179.12 1j98 h GLU 151 N 0.44 0.56 0.00 1.06 4.39 -1.62 -3.11 114.58 116.30 1j98 h GLU 151 Ca 0.12 -0.59 -0.01 0.00 0.34 0.00 0.00 59.36 59.22 1j98 h GLU 151 Cb 0.00 0.16 -0.00 0.00 -0.10 0.00 0.00 28.75 28.81 1j98 h GLU 151 CO -0.02 1.21 -0.04 -0.07 -1.16 0.00 0.00 179.01 178.93 1j98 h LEU 152 N 0.32 0.00 -0.45 1.33 3.38 -0.73 -1.26 115.31 117.90 1j98 h LEU 152 Ca -0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1j98 h LEU 152 Cb 1.61 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.36 1j98 h LEU 152 CO 0.18 0.04 -0.16 0.18 0.09 0.00 0.00 178.44 178.77 1j98 n LEU 153 N -3.88 0.86 -4.33 1.67 4.77 -0.90 -1.25 117.00 113.94 1j98 n LEU 153 Ca -0.03 -0.19 -0.47 0.00 -0.03 0.00 0.00 56.01 55.29 1j98 n LEU 153 Cb 0.12 -0.12 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 1j98 n LEU 153 CO 0.29 0.16 0.43 -0.54 -1.33 0.00 0.00 177.39 176.40 1j98 s LYS 154 N -2.41 3.61 0.42 3.23 1.02 -0.48 -4.89 119.74 120.25 1j98 s LYS 154 Ca 0.29 -2.47 0.09 0.00 0.02 0.00 0.00 55.97 53.89 1j98 s LYS 154 Cb 0.20 -4.43 0.91 0.00 -0.52 0.00 0.00 37.83 33.99 1j98 s LYS 154 CO 0.47 -1.29 2.04 0.28 -0.92 0.00 0.00 175.35 175.93 1j98 h VAL 155 N 4.77 1.10 -0.30 3.17 2.07 -1.82 -2.26 116.25 122.98 1j98 h VAL 155 Ca 0.11 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1j98 h VAL 155 Cb 1.04 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.58 1j98 h VAL 155 CO 0.75 0.12 0.00 0.49 0.02 0.00 0.00 177.57 178.95 1j98 n PHE 156 N -4.44 1.09 -0.86 1.57 3.01 -1.26 -0.61 117.46 115.96 1j98 n PHE 156 Ca 0.01 -0.86 0.00 0.00 1.01 0.00 0.00 57.45 57.61 1j98 n PHE 156 Cb 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 39.48 39.25 1j98 n PHE 156 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18