#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hji s ALA 2 N 0.00 -1.17 -0.03 -0.43 0.00 -1.26 -4.81 121.76 114.05 2hji s ALA 2 Ca 0.00 0.49 0.00 0.00 0.00 0.00 0.00 51.96 52.45 2hji s ALA 2 Cb 0.00 0.33 0.03 0.00 0.00 0.00 0.00 23.12 23.47 2hji s ALA 2 CO 0.00 -0.46 -0.01 -1.17 0.00 0.00 0.00 175.76 174.12 2hji s LEU 3 N -1.90 1.16 -0.02 0.00 2.96 -1.24 -2.75 118.68 116.89 2hji s LEU 3 Ca -0.06 -0.05 0.03 0.00 -0.22 0.00 0.00 54.13 53.83 2hji s LEU 3 Cb -0.01 -0.28 -0.00 0.00 0.50 0.00 0.00 46.19 46.40 2hji s LEU 3 CO -0.01 -0.10 -0.11 -0.89 -1.32 0.00 0.00 176.35 173.93 2hji s THR 4 N 1.05 0.88 -0.13 3.68 2.01 -0.75 -3.30 115.64 119.08 2hji s THR 4 Ca -0.09 -0.44 -0.04 0.00 0.31 0.00 0.00 61.69 61.43 2hji s THR 4 Cb -0.14 -0.76 0.06 0.00 0.01 0.00 0.00 72.50 71.67 2hji s THR 4 CO -0.01 0.26 0.16 -0.63 -0.69 0.00 0.00 174.62 173.71 2hji s ILE 5 N -0.00 -0.24 0.43 1.82 1.01 -1.16 -0.66 121.20 122.40 2hji s ILE 5 Ca -0.00 0.13 0.07 0.00 0.00 0.00 0.00 60.65 60.84 2hji s ILE 5 Cb -0.07 -0.45 -0.03 0.00 0.01 0.00 0.00 42.46 41.92 2hji s ILE 5 CO 0.00 -0.03 0.25 0.72 0.00 0.00 0.00 174.94 175.88 2hji s PHE 6 N 2.27 2.50 0.46 3.97 -0.71 -1.23 -3.63 117.98 121.61 2hji s PHE 6 Ca 0.04 -0.60 -0.10 0.00 -1.04 0.00 0.00 56.93 55.23 2hji s PHE 6 Cb -0.14 -2.00 -0.06 0.00 -1.21 0.00 0.00 43.02 39.61 2hji s PHE 6 CO -0.08 0.03 0.83 0.45 -1.34 0.00 0.00 175.22 175.11 2hji s SER 7 N -4.01 6.45 0.43 1.98 0.15 -1.20 -3.21 113.70 114.29 2hji s SER 7 Ca 0.41 1.18 0.29 0.00 0.70 0.00 0.00 55.95 58.54 2hji s SER 7 Cb 0.01 -2.35 1.51 0.00 -1.71 0.00 0.00 66.02 63.48 2hji s SER 7 CO 0.23 -0.51 1.89 1.62 1.20 0.00 0.00 173.24 177.67 2hji h VAL 8 N 0.75 0.00 0.03 4.45 3.04 -0.12 -2.51 116.25 121.88 2hji h VAL 8 Ca -0.47 -0.07 -0.37 0.00 -1.01 0.00 0.00 66.70 64.78 2hji h VAL 8 Cb 1.19 0.77 -0.06 0.00 -2.01 0.00 0.00 31.29 31.19 2hji h VAL 8 CO 0.63 0.00 -2.25 1.17 -1.01 0.00 0.00 177.57 176.11 2hji n LYS 9 N -2.54 0.68 -3.78 4.17 4.81 -1.26 -4.71 118.16 115.52 2hji n LYS 9 Ca -0.01 0.16 -0.33 0.00 -0.87 0.00 0.00 58.31 57.26 2hji n LYS 9 Cb 0.09 -1.60 -0.10 0.00 0.02 0.00 0.00 35.03 33.45 2hji n LYS 9 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 2hji s ASP 10 N -6.36 5.23 0.11 3.14 -1.08 -0.95 -4.88 116.67 111.88 2hji s ASP 10 Ca -0.23 -3.52 0.26 0.00 -0.52 0.00 0.00 52.55 48.55 2hji s ASP 10 Cb 0.08 -1.77 0.73 0.00 -1.46 0.00 0.00 42.92 40.50 2hji s ASP 10 CO 0.72 -0.19 1.63 -0.81 0.52 0.00 0.00 175.17 177.04 2hji n PRO 11 N 2.52 0.17 0.11 4.34 -0.04 -1.23 -3.26 135.00 137.62 2hji n PRO 11 Ca 0.16 0.10 0.11 0.00 -0.04 0.00 0.00 63.50 63.83 2hji n PRO 11 Cb 0.36 -1.66 0.01 0.00 -0.04 0.00 0.00 33.50 32.17 2hji n PRO 11 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 2hji h GLN 12 N 0.00 0.00 -3.75 0.54 4.20 -1.91 -3.43 115.11 110.76 2hji h GLN 12 Ca 0.00 0.00 -0.58 0.00 0.06 0.00 0.00 58.65 58.13 2hji h GLN 12 Cb 0.65 0.00 -0.40 0.00 0.30 0.00 0.00 27.48 28.03 2hji h GLN 12 CO 0.00 0.03 -0.76 1.21 -0.67 0.00 0.00 178.83 178.64 2hji s ASN 13 N -5.50 3.89 0.29 1.46 3.84 -1.24 -5.11 114.94 112.56 2hji s ASN 13 Ca 0.00 -1.49 -0.29 0.00 0.21 0.00 0.00 52.86 51.29 2hji s ASN 13 Cb 0.09 -0.92 -0.09 0.00 -0.55 0.00 0.00 41.25 39.77 2hji s ASN 13 CO 0.78 -0.37 1.07 -0.94 -2.79 0.00 0.00 177.10 174.84 2hji s SER 14 N 1.57 7.27 -0.12 -4.21 1.04 -1.26 -4.69 113.70 113.30 2hji s SER 14 Ca 0.06 2.19 0.09 0.00 0.48 0.00 0.00 55.95 58.77 2hji s SER 14 Cb -0.18 -2.62 0.47 0.00 0.10 0.00 0.00 66.02 63.79 2hji s SER 14 CO -0.19 -0.14 1.25 0.18 0.98 0.00 0.00 173.24 175.33 2hji n LEU 15 N 1.08 3.54 -3.15 2.42 4.32 -1.24 -4.71 117.00 119.26 2hji n LEU 15 Ca -0.01 -1.79 0.04 0.00 -0.02 0.00 0.00 56.01 54.24 2hji n LEU 15 Cb 0.46 -0.55 -0.01 0.00 -1.62 0.00 0.00 43.42 41.69 2hji n LEU 15 CO 0.52 0.49 0.29 0.86 -1.22 0.00 0.00 177.39 178.33 2hji s TRP 16 N -1.93 -1.29 -0.06 -1.77 -0.00 -1.25 -5.08 118.94 107.57 2hji s TRP 16 Ca 0.32 1.20 -0.01 0.00 -0.00 0.00 0.00 56.10 57.61 2hji s TRP 16 Cb 0.23 0.39 0.03 0.00 -0.00 0.00 0.00 33.47 34.12 2hji s TRP 16 CO 0.11 -0.72 0.02 -1.58 -0.00 0.00 0.00 176.95 174.78 2hji s HIS 17 N 2.89 0.46 -0.26 5.86 2.46 -1.26 -3.01 115.29 122.43 2hji s HIS 17 Ca 0.14 -0.03 -0.23 0.00 0.47 0.00 0.00 55.06 55.41 2hji s HIS 17 Cb -0.12 -0.66 0.07 0.00 -0.13 0.00 0.00 32.58 31.74 2hji s HIS 17 CO -0.19 -0.26 0.68 -1.12 -2.47 0.00 0.00 174.74 171.38 2hji s SER 18 N 1.85 -0.74 -0.34 9.88 0.01 -1.21 -5.07 113.70 118.09 2hji s SER 18 Ca 0.02 1.39 0.01 0.00 1.31 0.00 0.00 55.95 58.68 2hji s SER 18 Cb -0.12 1.39 0.11 0.00 0.21 0.00 0.00 66.02 67.61 2hji s SER 18 CO -0.04 -0.24 0.11 0.42 0.41 0.00 0.00 173.24 173.91 2hji s THR 19 N 0.53 1.22 0.06 1.44 -4.23 -1.26 -3.59 115.64 109.80 2hji s THR 19 Ca -0.01 -1.77 0.02 0.00 -1.18 0.00 0.00 61.69 58.74 2hji s THR 19 Cb -0.05 -1.90 -0.03 0.00 1.34 0.00 0.00 72.50 71.86 2hji s THR 19 CO -0.02 -0.70 -0.07 0.21 -0.54 0.00 0.00 174.62 173.50 2hji s ASN 20 N 1.26 0.92 0.09 3.99 2.47 -1.26 -4.97 114.94 117.44 2hji s ASN 20 Ca 0.11 -0.66 -0.30 0.00 0.42 0.00 0.00 52.86 52.43 2hji s ASN 20 Cb -0.19 0.05 -0.14 0.00 -1.45 0.00 0.00 41.25 39.52 2hji s ASN 20 CO -0.18 -0.27 1.63 0.00 -3.72 0.00 0.00 177.10 174.56 2hji h ALA 21 N 4.11 -0.69 -0.18 1.71 0.00 -1.99 0.12 119.26 122.35 2hji h ALA 21 Ca -0.36 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.31 2hji h ALA 21 Cb 1.19 0.41 -0.01 0.00 0.00 0.00 0.00 17.79 19.38 2hji h ALA 21 CO 0.47 -0.91 -0.42 0.93 0.00 0.00 0.00 179.25 179.32 2hji h GLU 22 N -0.68 0.44 -0.18 0.00 3.07 -1.99 -2.77 114.58 112.47 2hji h GLU 22 Ca -0.03 -0.22 -0.04 0.00 -0.50 0.00 0.00 59.36 58.57 2hji h GLU 22 Cb 0.59 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.50 2hji h GLU 22 CO -0.01 0.78 -0.03 0.93 -1.40 0.00 0.00 179.01 179.28 2hji h GLU 23 N 0.36 0.33 -0.95 2.33 5.08 -1.90 -0.44 114.58 119.39 2hji h GLU 23 Ca 0.03 -0.12 0.02 0.00 -1.00 0.00 0.00 59.36 58.29 2hji h GLU 23 Cb 0.89 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.07 2hji h GLU 23 CO 0.07 0.58 0.63 0.82 -1.00 0.00 0.00 179.01 180.11 2hji h ILE 24 N 0.05 1.21 -0.34 3.13 2.04 -0.75 -1.78 117.51 121.07 2hji h ILE 24 Ca 0.05 -0.43 -0.15 0.00 1.00 0.00 0.00 64.86 65.33 2hji h ILE 24 Cb 0.45 -0.15 -0.01 0.00 -0.74 0.00 0.00 36.82 36.38 2hji h ILE 24 CO 0.01 0.23 -0.39 -0.61 0.00 0.00 0.00 178.15 177.39 2hji h GLN 25 N 1.25 0.82 -0.28 2.37 4.15 -1.31 -2.47 115.11 119.63 2hji h GLN 25 Ca 0.36 -0.43 -0.03 0.00 0.77 0.00 0.00 58.65 59.32 2hji h GLN 25 Cb -0.08 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.61 2hji h GLN 25 CO -0.09 1.06 0.05 1.96 -1.93 0.00 0.00 178.83 179.88 2hji h GLN 26 N 0.67 0.46 -0.37 1.69 4.20 -0.43 -0.70 115.11 120.64 2hji h GLN 26 Ca 0.06 -0.12 -0.07 0.00 0.06 0.00 0.00 58.65 58.57 2hji h GLN 26 Cb 0.96 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.67 2hji h GLN 26 CO 0.09 0.57 -0.04 1.96 -0.67 0.00 0.00 178.83 180.74 2hji h GLN 27 N 0.28 0.67 -0.45 1.46 1.08 -1.38 -1.59 115.11 115.19 2hji h GLN 27 Ca 0.09 -0.23 -0.06 0.00 -1.45 0.00 0.00 58.65 57.00 2hji h GLN 27 Cb 0.33 -0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 27.69 2hji h GLN 27 CO 0.00 0.80 0.05 -0.07 -0.95 0.00 0.00 178.83 178.67 2hji h LEU 28 N 0.48 0.66 -0.86 1.46 3.38 -1.40 -2.07 115.31 116.96 2hji h LEU 28 Ca 0.10 -0.13 -0.11 0.00 0.09 0.00 0.00 57.88 57.83 2hji h LEU 28 Cb 0.52 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 2hji h LEU 28 CO 0.03 0.70 -0.35 0.78 0.09 0.00 0.00 178.44 179.69 2hji h ASN 29 N 0.67 0.45 0.17 -0.43 -0.26 -0.85 0.58 115.58 115.91 2hji h ASN 29 Ca 0.14 -0.18 -0.02 0.00 -0.56 0.00 0.00 56.30 55.68 2hji h ASN 29 Cb 0.34 -0.12 -0.00 0.00 -1.06 0.00 0.00 38.32 37.48 2hji h ASN 29 CO 0.01 0.76 -0.11 0.00 -1.06 0.00 0.00 177.43 177.03 2hji h ALA 30 N 1.27 1.62 -0.59 -0.83 0.00 -0.57 -0.42 119.26 119.73 2hji h ALA 30 Ca 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2hji h ALA 30 Cb 0.78 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.56 2hji h ALA 30 CO 0.06 0.14 0.00 1.63 0.00 0.00 0.00 179.25 181.08 2hji n LYS 31 N -4.12 2.82 -1.44 0.00 4.76 -0.99 -4.88 118.16 114.32 2hji n LYS 31 Ca -0.02 -2.31 -0.04 0.00 -2.87 0.00 0.00 58.31 53.06 2hji n LYS 31 Cb 0.19 -1.62 -0.01 0.00 -1.84 0.00 0.00 35.03 31.75 2hji n LYS 31 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2hji n GLY 32 N 1.28 0.54 3.53 0.72 0.00 -0.17 -4.78 105.19 106.31 2hji n GLY 32 Ca 0.21 -0.82 -0.34 0.00 0.00 0.00 0.00 46.02 45.07 2hji n GLY 32 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2hji s VAL 33 N -2.18 4.16 0.27 1.61 1.01 0.20 -4.40 120.40 121.07 2hji s VAL 33 Ca 0.00 -0.26 -0.16 0.00 0.00 0.00 0.00 61.98 61.56 2hji s VAL 33 Cb 0.00 -2.85 -0.08 0.00 0.00 0.00 0.00 36.38 33.45 2hji s VAL 33 CO 0.00 0.47 0.71 -0.13 0.00 0.00 0.00 175.10 176.15 2hji s ARG 34 N 0.46 4.08 -0.10 2.72 0.52 -1.10 -2.58 118.95 122.95 2hji s ARG 34 Ca -0.01 0.71 -0.05 0.00 -0.52 0.00 0.00 55.73 55.86 2hji s ARG 34 Cb -0.14 -2.65 0.04 0.00 0.52 0.00 0.00 34.95 32.73 2hji s ARG 34 CO 0.02 0.28 0.23 0.12 0.02 0.00 0.00 175.30 175.97 2hji s PHE 35 N -1.76 -0.31 0.02 -0.53 5.36 -1.26 -2.71 117.98 116.79 2hji s PHE 35 Ca 0.48 0.74 -0.19 0.00 -0.96 0.00 0.00 56.93 57.01 2hji s PHE 35 Cb -0.13 0.04 0.04 0.00 -0.34 0.00 0.00 43.02 42.62 2hji s PHE 35 CO 0.19 -0.22 0.42 -2.00 -1.46 0.00 0.00 175.22 172.16 2hji s GLU 36 N 1.15 0.88 -0.17 10.12 2.12 -1.21 -4.93 118.70 126.65 2hji s GLU 36 Ca -0.08 -0.25 -0.05 0.00 0.36 0.00 0.00 54.97 54.95 2hji s GLU 36 Cb -0.10 0.40 -0.03 0.00 0.26 0.00 0.00 34.13 34.66 2hji s GLU 36 CO -0.08 -0.29 0.01 1.03 -0.54 0.00 0.00 175.26 175.39 2hji s ARG 37 N -2.06 3.77 0.36 4.30 0.52 -1.26 -2.35 118.95 122.23 2hji s ARG 37 Ca -0.08 -0.46 0.08 0.00 -0.52 0.00 0.00 55.73 54.75 2hji s ARG 37 Cb -0.02 -3.06 -0.03 0.00 0.52 0.00 0.00 34.95 32.37 2hji s ARG 37 CO 0.01 0.21 0.28 -1.58 0.02 0.00 0.00 175.30 174.23 2hji s TRP 38 N 0.50 2.81 -0.41 -0.53 0.52 -0.93 -5.05 118.94 115.84 2hji s TRP 38 Ca -0.01 -0.37 -0.15 0.00 0.02 0.00 0.00 56.10 55.59 2hji s TRP 38 Cb -0.14 -1.86 0.03 0.00 -1.15 0.00 0.00 33.47 30.35 2hji s TRP 38 CO 0.02 0.14 0.30 -0.65 0.02 0.00 0.00 176.95 176.78 2hji s GLN 39 N -4.00 2.95 -1.36 4.98 -0.21 -1.26 -4.72 119.66 116.06 2hji s GLN 39 Ca 0.42 -1.06 -0.07 0.00 0.02 0.00 0.00 55.36 54.67 2hji s GLN 39 Cb -0.04 -3.97 0.10 0.00 1.00 0.00 0.00 33.01 30.10 2hji s GLN 39 CO 0.26 -0.77 2.34 0.00 -2.12 0.00 0.00 175.29 175.00 2hji n ALA 40 N 5.15 6.55 1.28 6.09 0.00 -1.26 -4.48 120.51 133.84 2hji n ALA 40 Ca -0.11 -4.06 0.13 0.00 0.00 0.00 0.00 53.44 49.40 2hji n ALA 40 Cb 0.47 -2.91 0.35 0.00 0.00 0.00 0.00 19.45 17.35 2hji n ALA 40 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2hji n ASP 41 N 2.55 1.74 -4.64 0.00 8.00 -1.26 -4.83 116.55 118.11 2hji n ASP 41 Ca 0.59 -1.45 -0.40 0.00 0.71 0.00 0.00 54.79 54.24 2hji n ASP 41 Cb 0.27 0.09 -0.07 0.00 -0.02 0.00 0.00 41.12 41.39 2hji n ASP 41 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 2hji s ARG 42 N -2.18 4.13 -0.15 -1.24 6.06 -1.26 -5.05 118.95 119.26 2hji s ARG 42 Ca 0.30 0.37 -0.12 0.00 -2.50 0.00 0.00 55.73 53.78 2hji s ARG 42 Cb 0.20 -3.61 -0.05 0.00 0.06 0.00 0.00 34.95 31.56 2hji s ARG 42 CO 0.40 -0.25 0.25 0.16 -2.50 0.00 0.00 175.30 173.36 2hji s ASP 43 N 1.34 6.41 0.00 -2.12 1.47 -1.26 -4.96 116.67 117.56 2hji s ASP 43 Ca 0.23 0.48 0.22 0.00 1.18 0.00 0.00 52.55 54.65 2hji s ASP 43 Cb -0.15 -2.16 0.56 0.00 -0.34 0.00 0.00 42.92 40.82 2hji s ASP 43 CO 0.09 0.16 1.48 0.18 0.68 0.00 0.00 175.17 177.76 2hji n LEU 44 N 3.31 3.55 0.00 2.11 7.99 -1.26 -5.05 117.00 127.65 2hji n LEU 44 Ca -0.14 -1.69 0.00 0.00 -0.01 0.00 0.00 56.01 54.18 2hji n LEU 44 Cb 0.52 -0.38 0.00 0.00 -0.11 0.00 0.00 43.42 43.46 2hji n LEU 44 CO 0.38 0.84 0.00 0.61 -1.51 0.00 0.00 177.39 177.72 2hji n GLY 45 N 1.56 0.52 0.08 -0.72 0.00 -1.26 -4.89 105.19 100.48 2hji n GLY 45 Ca 0.22 -1.97 -0.10 0.00 0.00 0.00 0.00 46.02 44.17 2hji n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hji n ALA 46 N -1.00 0.60 -2.68 4.61 0.00 -1.26 -4.85 120.51 115.93 2hji n ALA 46 Ca 0.00 -0.52 -0.38 0.00 0.00 0.00 0.00 53.44 52.55 2hji n ALA 46 Cb 0.00 -0.09 -0.08 0.00 0.00 0.00 0.00 19.45 19.29 2hji n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2hji s ALA 47 N -2.68 3.57 0.06 0.00 0.00 -1.26 -5.05 121.76 116.40 2hji s ALA 47 Ca -0.20 -0.55 -0.30 0.00 0.00 0.00 0.00 51.96 50.90 2hji s ALA 47 Cb 0.04 -2.56 -0.05 0.00 0.00 0.00 0.00 23.12 20.55 2hji s ALA 47 CO 0.33 -0.22 1.09 -1.25 0.00 0.00 0.00 175.76 175.71 2hji s PRO 48 N 1.13 4.52 0.51 0.00 0.04 -1.26 -5.02 135.00 134.92 2hji s PRO 48 Ca 0.17 1.61 0.04 0.00 0.04 0.00 0.00 61.00 62.87 2hji s PRO 48 Cb -0.14 -3.38 0.01 0.00 0.04 0.00 0.00 34.50 31.03 2hji s PRO 48 CO 0.07 -0.10 0.23 0.99 0.04 0.00 0.00 177.00 178.23 2hji s THR 49 N 0.77 1.56 -0.13 1.26 2.01 -1.26 -4.96 115.64 114.89 2hji s THR 49 Ca 0.54 -1.70 -0.21 0.00 0.31 0.00 0.00 61.69 60.63 2hji s THR 49 Cb -0.26 -2.26 -0.19 0.00 0.01 0.00 0.00 72.50 69.80 2hji s THR 49 CO 0.30 0.00 0.53 0.00 -0.69 0.00 0.00 174.62 174.76 2hji h ALA 50 N 1.06 0.01 -0.66 7.40 0.00 -1.96 -2.10 119.26 123.01 2hji h ALA 50 Ca -0.40 -0.41 -0.05 0.00 0.00 0.00 0.00 54.91 54.05 2hji h ALA 50 Cb 1.30 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 19.11 2hji h ALA 50 CO 0.65 0.04 0.22 0.93 0.00 0.00 0.00 179.25 181.09 2hji h GLU 51 N -1.00 1.02 0.49 0.00 5.08 -1.98 -1.01 114.58 117.18 2hji h GLU 51 Ca -0.02 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.11 2hji h GLU 51 Cb 0.75 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.86 2hji h GLU 51 CO -0.01 0.88 -0.24 1.15 -1.00 0.00 0.00 179.01 179.80 2hji h THR 52 N 0.95 0.00 -1.10 1.13 2.02 -1.98 -1.85 112.91 112.08 2hji h THR 52 Ca 0.21 -0.31 0.31 0.00 0.77 0.00 0.00 66.41 67.39 2hji h THR 52 Cb 0.28 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 66.63 2hji h THR 52 CO -0.01 0.00 0.77 0.58 0.37 0.00 0.00 175.52 177.23 2hji h VAL 53 N -0.98 0.46 0.00 3.16 2.07 -1.40 0.86 116.25 120.43 2hji h VAL 53 Ca -0.07 -0.03 -0.00 0.00 0.82 0.00 0.00 66.70 67.42 2hji h VAL 53 Cb 0.51 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 2hji h VAL 53 CO 0.11 0.02 -0.00 0.40 0.02 0.00 0.00 177.57 178.12 2hji h ILE 54 N 0.10 1.27 -0.23 4.57 1.08 -0.99 -1.96 117.51 121.35 2hji h ILE 54 Ca 0.55 -0.80 -0.10 0.00 -0.39 0.00 0.00 64.86 64.12 2hji h ILE 54 Cb 1.98 1.82 -0.01 0.00 -3.07 0.00 0.00 36.82 37.53 2hji h ILE 54 CO -0.08 0.21 -0.27 0.00 -0.69 0.00 0.00 178.15 177.32 2hji h ALA 55 N 0.65 1.11 0.43 1.87 0.00 -0.03 -0.24 119.26 123.05 2hji h ALA 55 Ca -0.00 -0.35 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 2hji h ALA 55 Cb 0.34 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.02 2hji h ALA 55 CO 0.00 0.55 -0.20 0.00 0.00 0.00 0.00 179.25 179.60 2hji h ALA 56 N 1.33 -0.57 0.00 0.00 0.00 -1.15 -3.04 119.26 115.82 2hji h ALA 56 Ca 0.05 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2hji h ALA 56 Cb 0.68 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.69 2hji h ALA 56 CO 0.05 -0.54 0.00 0.66 0.00 0.00 0.00 179.25 179.42 2hji n TYR 57 N -5.16 0.00 -0.07 0.00 4.01 -0.74 -3.71 117.16 111.49 2hji n TYR 57 Ca -0.08 0.00 -0.10 0.00 -0.16 0.00 0.00 57.90 57.56 2hji n TYR 57 Cb 0.24 -0.02 -0.03 0.00 -0.31 0.00 0.00 39.34 39.22 2hji n TYR 57 CO 0.00 0.00 0.00 0.37 -0.46 0.00 0.00 176.86 176.77 2hji h GLN 58 N 0.02 0.35 -0.15 -0.72 -0.00 -0.91 -1.00 115.11 112.70 2hji h GLN 58 Ca 0.00 -0.05 0.04 0.00 -0.00 0.00 0.00 58.65 58.64 2hji h GLN 58 Cb 0.10 -0.06 -0.01 0.00 0.00 0.00 0.00 27.48 27.51 2hji h GLN 58 CO 0.00 0.36 0.14 1.12 0.00 0.00 0.00 178.83 180.45 2hji h HIS 59 N 0.26 0.00 0.00 3.99 2.07 -1.75 0.73 115.15 120.45 2hji h HIS 59 Ca 0.08 0.00 -0.22 0.00 -2.85 0.00 0.00 60.37 57.38 2hji h HIS 59 Cb 0.13 0.00 -0.03 0.00 2.57 0.00 0.00 27.41 30.07 2hji h HIS 59 CO -0.02 0.00 -1.11 0.00 -3.07 0.00 0.00 177.93 173.73 2hji h ALA 60 N 1.86 0.41 -0.27 6.11 0.00 -1.55 -3.29 119.26 122.53 2hji h ALA 60 Ca 0.07 -1.00 -0.05 0.00 0.00 0.00 0.00 54.91 53.94 2hji h ALA 60 Cb 0.36 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2hji h ALA 60 CO -0.00 1.30 -0.06 0.82 0.00 0.00 0.00 179.25 181.31 2hji h ILE 61 N 0.00 1.19 -0.62 0.00 2.04 0.41 -2.01 117.51 118.53 2hji h ILE 61 Ca -0.05 -0.80 -0.01 0.00 1.00 0.00 0.00 64.86 65.00 2hji h ILE 61 Cb 1.81 1.05 -0.03 0.00 -0.74 0.00 0.00 36.82 38.92 2hji h ILE 61 CO 0.12 0.26 0.35 -0.78 0.00 0.00 0.00 178.15 178.11 2hji h ASP 62 N 0.40 0.75 1.03 1.72 3.58 -1.57 -2.32 116.42 120.01 2hji h ASP 62 Ca 0.08 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.48 2hji h ASP 62 Cb 0.36 -0.19 0.00 0.00 1.72 0.00 0.00 39.33 41.22 2hji h ASP 62 CO 0.02 0.60 -0.71 0.50 -2.88 0.00 0.00 179.24 176.77 2hji h LYS 63 N 0.86 0.00 0.00 0.28 3.64 -1.66 -3.41 116.57 116.28 2hji h LYS 63 Ca 0.22 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 2hji h LYS 63 Cb 0.01 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.83 2hji h LYS 63 CO -0.04 0.00 0.00 -0.11 -2.27 0.00 0.00 179.45 177.03 2hji n LEU 64 N -2.43 0.00 -3.68 5.20 0.00 -0.78 -4.77 117.00 110.55 2hji n LEU 64 Ca 0.02 0.60 -0.15 0.00 0.00 0.00 0.00 56.01 56.47 2hji n LEU 64 Cb 0.49 -0.10 -0.15 0.00 0.00 0.00 0.00 43.42 43.67 2hji n LEU 64 CO 0.37 -0.10 -0.20 -0.69 0.00 0.00 0.00 177.39 176.78 2hji s VAL 65 N -1.38 -0.27 -0.44 1.96 1.01 -1.25 -5.10 120.40 114.94 2hji s VAL 65 Ca 0.00 0.31 -0.15 0.00 0.00 0.00 0.00 61.98 62.14 2hji s VAL 65 Cb 0.00 -0.33 0.05 0.00 0.00 0.00 0.00 36.38 36.09 2hji s VAL 65 CO 0.00 0.13 0.33 0.00 0.00 0.00 0.00 175.10 175.56 2hji s ALA 66 N 2.16 3.50 0.01 5.51 0.00 -1.26 -4.96 121.76 126.72 2hji s ALA 66 Ca 0.01 -1.91 -0.28 0.00 0.00 0.00 0.00 51.96 49.78 2hji s ALA 66 Cb -0.12 -2.94 0.09 0.00 0.00 0.00 0.00 23.12 20.15 2hji s ALA 66 CO -0.07 -1.58 0.81 -2.00 0.00 0.00 0.00 175.76 172.92 2hji s GLU 67 N 1.65 0.93 0.14 0.00 2.56 -1.26 -5.07 118.70 117.65 2hji s GLU 67 Ca 0.04 -0.22 0.00 0.00 0.00 0.00 0.00 54.97 54.79 2hji s GLU 67 Cb -0.21 0.43 0.00 0.00 2.00 0.00 0.00 34.13 36.35 2hji s GLU 67 CO 0.08 -0.38 0.00 1.63 -0.56 0.00 0.00 175.26 176.03 2hji n LYS 68 N -0.02 -0.96 -0.11 4.30 4.01 -1.26 -1.67 118.16 122.45 2hji n LYS 68 Ca -0.12 0.63 -0.00 0.00 -0.51 0.00 0.00 58.31 58.31 2hji n LYS 68 Cb 0.62 -1.17 -0.00 0.00 -0.51 0.00 0.00 35.03 33.96 2hji n LYS 68 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 2hji n GLY 69 N -1.71 0.95 3.51 0.72 0.00 -1.26 -4.78 105.19 102.62 2hji n GLY 69 Ca 0.00 -0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 2hji n GLY 69 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 2hji n TYR 70 N 1.90 0.19 -1.76 1.61 4.02 -0.67 -4.17 117.16 118.27 2hji n TYR 70 Ca 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 57.90 57.94 2hji n TYR 70 Cb 0.11 -0.96 0.00 0.00 -0.02 0.00 0.00 39.34 38.47 2hji n TYR 70 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 176.86 176.79 2hji n GLN 71 N 6.23 0.00 -4.87 -0.72 7.27 -1.26 -4.95 117.38 119.08 2hji n GLN 71 Ca 0.66 -0.05 -0.31 0.00 0.07 0.00 0.00 57.00 57.37 2hji n GLN 71 Cb 0.15 -0.12 -0.17 0.00 2.41 0.00 0.00 30.24 32.52 2hji n GLN 71 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 2hji s SER 72 N 0.00 2.92 0.05 1.69 0.15 -1.26 -5.10 113.70 112.15 2hji s SER 72 Ca 0.00 -0.54 -0.14 0.00 0.70 0.00 0.00 55.95 55.96 2hji s SER 72 Cb 0.00 -1.34 0.02 0.00 -1.71 0.00 0.00 66.02 62.99 2hji s SER 72 CO 0.00 0.10 0.32 -1.66 1.20 0.00 0.00 173.24 173.21 2hji s TRP 73 N 0.62 -0.13 0.20 3.44 -2.14 -1.26 -2.59 118.94 117.08 2hji s TRP 73 Ca -0.13 -0.02 -0.06 0.00 2.66 0.00 0.00 56.10 58.56 2hji s TRP 73 Cb -0.17 0.12 -0.02 0.00 -3.10 0.00 0.00 33.47 30.30 2hji s TRP 73 CO 0.03 -0.53 0.25 0.34 -2.66 0.00 0.00 176.95 174.38 2hji s ASP 74 N -2.15 0.08 0.18 -2.66 2.15 -0.89 -4.98 116.67 108.40 2hji s ASP 74 Ca -0.04 -1.15 0.10 0.00 0.43 0.00 0.00 52.55 51.90 2hji s ASP 74 Cb -0.00 0.44 -0.04 0.00 -0.30 0.00 0.00 42.92 43.01 2hji s ASP 74 CO -0.04 -0.93 -0.21 -0.69 -0.17 0.00 0.00 175.17 173.13 2hji s VAL 75 N -4.07 2.10 -0.36 1.11 1.01 -1.26 -1.38 120.40 117.54 2hji s VAL 75 Ca 0.29 -1.97 0.02 0.00 0.00 0.00 0.00 61.98 60.32 2hji s VAL 75 Cb 0.04 -1.98 0.11 0.00 0.00 0.00 0.00 36.38 34.54 2hji s VAL 75 CO 0.08 -0.20 0.11 -0.63 0.00 0.00 0.00 175.10 174.46 2hji s ILE 76 N -1.82 1.80 -0.05 2.22 1.01 -0.79 -4.93 121.20 118.64 2hji s ILE 76 Ca 0.18 -2.21 0.06 0.00 0.00 0.00 0.00 60.65 58.68 2hji s ILE 76 Cb -0.07 -2.32 -0.01 0.00 0.01 0.00 0.00 42.46 40.06 2hji s ILE 76 CO 0.08 -0.68 -0.23 -0.94 0.00 0.00 0.00 174.94 173.17 2hji s SER 77 N 0.91 3.23 -0.08 3.58 1.04 -1.26 -3.23 113.70 117.90 2hji s SER 77 Ca 0.12 -0.46 0.04 0.00 0.48 0.00 0.00 55.95 56.13 2hji s SER 77 Cb -0.20 -0.81 0.00 0.00 0.10 0.00 0.00 66.02 65.12 2hji s SER 77 CO -0.11 0.26 -0.20 -1.48 0.98 0.00 0.00 173.24 172.69 2hji s LEU 78 N -0.27 1.93 0.27 2.42 0.05 -1.25 -5.01 118.68 116.82 2hji s LEU 78 Ca -0.00 -0.45 0.07 0.00 0.05 0.00 0.00 54.13 53.80 2hji s LEU 78 Cb -0.13 -1.18 -0.03 0.00 -2.05 0.00 0.00 46.19 42.80 2hji s LEU 78 CO 0.03 0.13 0.22 -0.13 -0.55 0.00 0.00 176.35 176.05 2hji s ARG 79 N 0.35 2.92 0.31 1.48 0.52 -1.26 -4.24 118.95 119.03 2hji s ARG 79 Ca -0.14 -1.08 0.24 0.00 -0.52 0.00 0.00 55.73 54.23 2hji s ARG 79 Cb -0.16 -2.57 0.50 0.00 0.52 0.00 0.00 34.95 33.24 2hji s ARG 79 CO 0.06 0.35 1.61 0.00 0.02 0.00 0.00 175.30 177.34 2hji h ALA 80 N 1.43 0.94 -0.31 2.13 0.00 -1.96 -3.17 119.26 118.32 2hji h ALA 80 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.43 2hji h ALA 80 Cb 1.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.03 2hji h ALA 80 CO 0.60 0.00 0.00 -0.25 0.00 0.00 0.00 179.25 179.60 2hji n ASP 81 N -2.68 3.25 -3.89 0.00 8.00 -1.26 -4.72 116.55 115.25 2hji n ASP 81 Ca 0.04 -2.41 -0.30 0.00 0.71 0.00 0.00 54.79 52.83 2hji n ASP 81 Cb 0.49 -0.55 -0.16 0.00 -0.02 0.00 0.00 41.12 40.88 2hji n ASP 81 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 2hji s ASN 82 N -0.49 3.74 0.00 -2.24 0.01 -1.20 -4.97 114.94 109.80 2hji s ASN 82 Ca 0.28 -1.20 0.00 0.00 -0.71 0.00 0.00 52.86 51.23 2hji s ASN 82 Cb 0.20 -1.07 0.00 0.00 0.41 0.00 0.00 41.25 40.79 2hji s ASN 82 CO 0.10 -0.27 0.41 -2.65 -1.51 0.00 0.00 177.10 173.18 2hji n PRO 83 N 4.73 0.00 -0.04 -0.60 -0.02 -1.26 -0.57 135.00 137.24 2hji n PRO 83 Ca -0.10 0.08 0.05 0.00 -2.02 0.00 0.00 63.50 61.51 2hji n PRO 83 Cb 0.44 -1.67 0.21 0.00 -0.02 0.00 0.00 33.50 32.47 2hji n PRO 83 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 2hji n GLN 84 N -0.91 1.24 0.06 -0.52 7.27 -1.26 -3.56 117.38 119.70 2hji n GLN 84 Ca 0.00 -0.37 -0.12 0.00 0.07 0.00 0.00 57.00 56.58 2hji n GLN 84 Cb 0.17 -1.17 -0.13 0.00 2.41 0.00 0.00 30.24 31.51 2hji n GLN 84 CO 0.00 0.00 0.00 1.57 0.07 0.00 0.00 177.06 178.70 2hji h LYS 85 N 0.64 0.14 0.01 3.69 2.10 -1.08 -2.55 116.57 119.52 2hji h LYS 85 Ca 0.00 -0.25 -0.02 0.00 -2.00 0.00 0.00 60.65 58.39 2hji h LYS 85 Cb 0.15 0.09 0.00 0.00 -0.90 0.00 0.00 32.23 31.57 2hji h LYS 85 CO 0.00 1.02 -0.08 1.05 -2.00 0.00 0.00 179.45 179.44 2hji h GLU 86 N 0.04 0.03 0.00 0.07 4.11 -1.82 -3.25 114.58 113.76 2hji h GLU 86 Ca -0.15 -0.05 -0.02 0.00 0.07 0.00 0.00 59.36 59.21 2hji h GLU 86 Cb 1.93 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 31.19 2hji h GLU 86 CO 0.15 0.98 -0.10 0.00 0.07 0.00 0.00 179.01 180.11 2hji h ALA 87 N 0.05 1.36 0.00 1.06 0.00 -1.71 -0.94 119.26 119.07 2hji h ALA 87 Ca -0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 2hji h ALA 87 Cb 1.02 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 2hji h ALA 87 CO 0.01 0.13 -0.18 1.25 0.00 0.00 0.00 179.25 180.46 2hji h LEU 88 N 0.00 0.00 0.36 0.00 6.46 -1.48 -2.36 115.31 118.29 2hji h LEU 88 Ca -0.00 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.75 2hji h LEU 88 Cb 0.27 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.19 2hji h LEU 88 CO 0.01 0.18 -0.33 -0.09 -0.62 0.00 0.00 178.44 177.59 2hji h ARG 89 N 0.00 -0.66 0.00 1.25 9.65 -1.21 0.32 114.38 123.73 2hji h ARG 89 Ca -0.00 0.05 -0.06 0.00 -1.10 0.00 0.00 59.98 58.86 2hji h ARG 89 Cb 0.54 0.15 -0.01 0.00 -1.39 0.00 0.00 29.97 29.26 2hji h ARG 89 CO 0.02 -0.44 -0.28 1.49 2.80 0.00 0.00 179.97 183.56 2hji h GLU 90 N -0.69 0.00 -0.73 0.20 4.81 -1.72 0.14 114.58 116.59 2hji h GLU 90 Ca -0.05 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.14 2hji h GLU 90 Cb 0.59 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.94 2hji h GLU 90 CO -0.02 0.28 0.27 -0.22 -0.73 0.00 0.00 179.01 178.58 2hji h LYS 91 N 0.00 1.10 0.00 1.92 3.64 -0.93 -2.91 116.57 119.39 2hji h LYS 91 Ca -0.00 -0.20 -0.06 0.00 -1.27 0.00 0.00 60.65 59.12 2hji h LYS 91 Cb 0.58 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.22 2hji h LYS 91 CO 0.04 0.91 -1.90 1.19 -2.27 0.00 0.00 179.45 177.41 2hji n PHE 92 N -4.28 0.00 0.74 1.91 3.72 0.06 -4.33 117.46 115.28 2hji n PHE 92 Ca 0.06 0.00 0.03 0.00 -0.05 0.00 0.00 57.45 57.50 2hji n PHE 92 Cb 0.20 -0.50 0.13 0.00 -0.94 0.00 0.00 39.48 38.37 2hji n PHE 92 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 176.76 177.99 2hji n LEU 93 N -2.23 2.06 -5.00 4.37 4.77 0.48 -4.03 117.00 117.43 2hji n LEU 93 Ca -0.08 -1.04 -0.18 0.00 -0.03 0.00 0.00 56.01 54.69 2hji n LEU 93 Cb 0.58 -0.37 0.01 0.00 -2.33 0.00 0.00 43.42 41.31 2hji n LEU 93 CO 0.38 0.37 0.18 0.21 -1.33 0.00 0.00 177.39 177.21 2hji s ASN 94 N -0.64 5.60 -0.00 -1.43 3.84 -1.10 -4.94 114.94 116.27 2hji s ASN 94 Ca 0.19 -0.35 -0.30 0.00 0.21 0.00 0.00 52.86 52.60 2hji s ASN 94 Cb 0.12 -0.70 -0.05 0.00 -0.55 0.00 0.00 41.25 40.08 2hji s ASN 94 CO 0.09 -0.82 1.24 -1.83 -2.79 0.00 0.00 177.10 172.99 2hji s GLU 95 N -4.42 4.36 -0.06 0.43 -1.05 -1.26 -4.85 118.70 111.85 2hji s GLU 95 Ca 0.55 1.77 -0.01 0.00 -0.15 0.00 0.00 54.97 57.13 2hji s GLU 95 Cb -0.10 -3.48 0.03 0.00 -0.44 0.00 0.00 34.13 30.13 2hji s GLU 95 CO 0.34 -0.41 0.02 -1.58 0.95 0.00 0.00 175.26 174.58 2hji s HIS 96 N 1.85 0.44 0.10 4.83 5.65 -1.26 -5.11 115.29 121.79 2hji s HIS 96 Ca 0.59 -0.01 0.04 0.00 0.25 0.00 0.00 55.06 55.92 2hji s HIS 96 Cb -0.28 -0.67 -0.04 0.00 -1.18 0.00 0.00 32.58 30.41 2hji s HIS 96 CO 0.25 -0.27 -0.10 0.99 -0.65 0.00 0.00 174.74 174.97 2hji s THR 97 N 2.01 0.94 0.10 0.89 2.01 -1.26 -4.24 115.64 116.09 2hji s THR 97 Ca 0.04 -1.72 0.02 0.00 0.31 0.00 0.00 61.69 60.34 2hji s THR 97 Cb -0.12 -1.45 -0.04 0.00 0.01 0.00 0.00 72.50 70.89 2hji s THR 97 CO -0.04 -0.62 -0.08 -1.38 -0.69 0.00 0.00 174.62 171.82 2hji s HIS 98 N -2.68 0.96 -0.57 4.92 -3.43 -1.26 -5.03 115.29 108.20 2hji s HIS 98 Ca 0.08 -0.85 0.05 0.00 -0.80 0.00 0.00 55.06 53.54 2hji s HIS 98 Cb -0.01 -0.54 0.36 0.00 -1.43 0.00 0.00 32.58 30.96 2hji s HIS 98 CO -0.00 -0.09 1.13 0.41 -2.00 0.00 0.00 174.74 174.18 2hji n GLY 99 N 0.05 2.35 3.14 -1.38 0.00 -1.26 -2.69 105.19 105.40 2hji n GLY 99 Ca -0.13 -0.43 -0.12 0.00 0.00 0.00 0.00 46.02 45.34 2hji n GLY 99 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2hji s GLU 100 N -1.73 0.40 0.00 1.61 2.12 -1.26 -4.77 118.70 115.06 2hji s GLU 100 Ca 0.25 0.04 0.00 0.00 0.36 0.00 0.00 54.97 55.62 2hji s GLU 100 Cb 0.19 0.18 0.00 0.00 0.26 0.00 0.00 34.13 34.76 2hji s GLU 100 CO 0.07 -0.08 0.00 -0.40 -0.54 0.00 0.00 175.26 174.31 2hji n ASP 101 N 2.25 -0.93 -3.62 -1.70 5.75 -1.26 -4.47 116.55 112.56 2hji n ASP 101 Ca -0.17 -0.19 -0.09 0.00 -0.01 0.00 0.00 54.79 54.34 2hji n ASP 101 Cb 0.57 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.64 2hji n ASP 101 CO 0.00 0.00 0.00 -1.83 -0.11 0.00 0.00 177.20 175.26 2hji s GLU 102 N -1.95 1.36 -0.04 0.11 -1.05 -1.21 -4.88 118.70 111.04 2hji s GLU 102 Ca 0.00 -0.64 0.04 0.00 -0.15 0.00 0.00 54.97 54.22 2hji s GLU 102 Cb 0.00 0.54 0.00 0.00 -0.44 0.00 0.00 34.13 34.23 2hji s GLU 102 CO 0.00 -0.61 -0.14 0.08 0.95 0.00 0.00 175.26 175.54 2hji s VAL 103 N -3.64 1.20 -0.02 1.83 1.01 -1.19 -3.68 120.40 115.92 2hji s VAL 103 Ca 0.06 -0.58 0.04 0.00 0.00 0.00 0.00 61.98 61.51 2hji s VAL 103 Cb -0.03 -1.05 -0.01 0.00 0.00 0.00 0.00 36.38 35.30 2hji s VAL 103 CO -0.04 0.36 -0.15 -0.13 0.00 0.00 0.00 175.10 175.14 2hji s ARG 104 N 0.16 1.32 -0.14 2.72 0.52 -0.99 -1.15 118.95 121.38 2hji s ARG 104 Ca -0.05 -0.53 -0.00 0.00 -0.52 0.00 0.00 55.73 54.63 2hji s ARG 104 Cb -0.11 -1.24 0.03 0.00 0.52 0.00 0.00 34.95 34.15 2hji s ARG 104 CO 0.02 0.29 -0.08 0.12 0.02 0.00 0.00 175.30 175.67 2hji s PHE 105 N -0.22 1.71 0.62 -0.53 5.36 -0.42 -2.93 117.98 121.58 2hji s PHE 105 Ca 0.03 -0.98 -0.06 0.00 -0.96 0.00 0.00 56.93 54.96 2hji s PHE 105 Cb -0.07 -1.34 0.02 0.00 -0.34 0.00 0.00 43.02 41.29 2hji s PHE 105 CO 0.00 -0.59 0.93 -0.06 -1.46 0.00 0.00 175.22 174.05 2hji s PHE 106 N 1.63 3.15 0.00 10.12 0.40 -1.08 -1.46 117.98 130.74 2hji s PHE 106 Ca 0.03 0.57 0.00 0.00 -0.60 0.00 0.00 56.93 56.93 2hji s PHE 106 Cb -0.14 -2.87 0.00 0.00 0.51 0.00 0.00 43.02 40.52 2hji s PHE 106 CO -0.08 -0.99 0.00 1.33 0.70 0.00 0.00 175.22 176.17 2hji n VAL 107 N -2.67 0.00 -3.80 -0.44 0.24 -0.99 -3.59 118.33 107.07 2hji n VAL 107 Ca 0.06 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.23 2hji n VAL 107 Cb 0.58 0.00 -0.14 0.00 -1.47 0.00 0.00 33.84 32.82 2hji n VAL 107 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2hji s GLU 108 N -1.00 0.10 0.00 7.34 0.41 -1.26 -4.37 118.70 119.92 2hji s GLU 108 Ca 0.00 0.23 0.00 0.00 -0.41 0.00 0.00 54.97 54.79 2hji s GLU 108 Cb 0.00 -0.04 0.00 0.00 -1.78 0.00 0.00 34.13 32.31 2hji s GLU 108 CO 0.00 -0.07 0.00 0.41 -0.49 0.00 0.00 175.26 175.11 2hji n GLY 109 N 3.49 -0.58 3.85 -1.39 0.00 -1.26 -0.60 105.19 108.70 2hji n GLY 109 Ca -0.18 -1.75 -0.21 0.00 0.00 0.00 0.00 46.02 43.88 2hji n GLY 109 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hji s ALA 110 N -1.48 3.81 -0.27 4.61 0.00 -1.26 -3.69 121.76 123.48 2hji s ALA 110 Ca 0.00 -1.63 -0.04 0.00 0.00 0.00 0.00 51.96 50.29 2hji s ALA 110 Cb 0.00 -1.18 0.15 0.00 0.00 0.00 0.00 23.12 22.09 2hji s ALA 110 CO 0.00 0.03 0.53 0.20 0.00 0.00 0.00 175.76 176.52 2hji s GLY 111 N -3.98 -0.70 -0.21 0.00 0.00 -1.12 -4.74 107.32 96.57 2hji s GLY 111 Ca 0.40 1.68 -0.22 0.00 0.00 0.00 0.00 44.72 46.58 2hji s GLY 111 CO 0.26 2.99 0.70 -2.27 0.00 0.00 0.00 173.10 174.78 2hji s LEU 112 N 2.75 4.13 -0.15 0.66 0.20 -1.26 -2.90 118.68 122.12 2hji s LEU 112 Ca 0.10 0.91 -0.04 0.00 0.69 0.00 0.00 54.13 55.78 2hji s LEU 112 Cb -0.14 -2.99 -0.03 0.00 -0.43 0.00 0.00 46.19 42.60 2hji s LEU 112 CO -0.18 -0.35 -0.02 0.12 -0.29 0.00 0.00 176.35 175.63 2hji s PHE 113 N 2.18 3.07 0.08 5.38 5.36 -1.23 -1.25 117.98 131.57 2hji s PHE 113 Ca 0.31 -0.18 0.01 0.00 -0.96 0.00 0.00 56.93 56.11 2hji s PHE 113 Cb -0.16 -1.94 -0.04 0.00 -0.34 0.00 0.00 43.02 40.54 2hji s PHE 113 CO 0.10 0.06 0.20 0.00 -1.46 0.00 0.00 175.22 174.12 2hji s LEU 115 N -2.62 0.85 -0.26 0.00 1.43 -1.14 -3.91 118.68 113.04 2hji s LEU 115 Ca 0.34 0.03 -0.04 0.00 -1.03 0.00 0.00 54.13 53.42 2hji s LEU 115 Cb -0.12 -0.14 0.01 0.00 0.03 0.00 0.00 46.19 45.96 2hji s LEU 115 CO 0.27 -0.15 -0.00 -2.28 0.23 0.00 0.00 176.35 174.41 2hji s HIS 116 N 1.36 3.07 -0.18 0.29 2.46 -1.24 -1.62 115.29 119.44 2hji s HIS 116 Ca -0.05 -1.18 -0.03 0.00 0.47 0.00 0.00 55.06 54.27 2hji s HIS 116 Cb -0.13 -2.14 0.05 0.00 -0.13 0.00 0.00 32.58 30.23 2hji s HIS 116 CO -0.03 -0.62 0.03 0.42 -2.47 0.00 0.00 174.74 172.07 2hji s ILE 117 N 1.43 0.52 0.00 0.89 1.01 -1.07 -4.61 121.20 119.37 2hji s ILE 117 Ca 0.02 -0.47 0.00 0.00 0.00 0.00 0.00 60.65 60.21 2hji s ILE 117 Cb -0.16 -0.97 0.00 0.00 0.01 0.00 0.00 42.46 41.33 2hji s ILE 117 CO -0.02 -0.13 0.00 0.61 0.00 0.00 0.00 174.94 175.40 2hji n GLY 118 N 5.06 2.44 2.00 6.18 0.00 -1.26 -2.54 105.19 117.08 2hji n GLY 118 Ca -0.09 -0.36 -0.17 0.00 0.00 0.00 0.00 46.02 45.40 2hji n GLY 118 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2hji n ASP 119 N 4.68 3.74 -4.13 1.61 5.75 -1.26 -4.93 116.55 122.00 2hji n ASP 119 Ca 0.00 -3.56 -0.19 0.00 -0.01 0.00 0.00 54.79 51.03 2hji n ASP 119 Cb 0.00 -0.79 -0.13 0.00 -1.03 0.00 0.00 41.12 39.17 2hji n ASP 119 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 2hji s GLU 120 N -3.23 0.85 -0.20 0.11 8.01 -1.05 0.69 118.70 123.87 2hji s GLU 120 Ca 0.55 -0.78 -0.00 0.00 0.01 0.00 0.00 54.97 54.75 2hji s GLU 120 Cb 0.46 -0.84 0.02 0.00 -4.31 0.00 0.00 34.13 29.46 2hji s GLU 120 CO 0.10 0.20 -0.14 0.08 0.01 0.00 0.00 175.26 175.50 2hji s VAL 121 N -0.96 2.47 0.04 2.63 1.01 -1.20 -2.61 120.40 121.79 2hji s VAL 121 Ca -0.00 -0.87 -0.18 0.00 0.00 0.00 0.00 61.98 60.93 2hji s VAL 121 Cb -0.08 -2.11 -0.06 0.00 0.00 0.00 0.00 36.38 34.13 2hji s VAL 121 CO 0.01 0.45 0.51 -0.36 0.00 0.00 0.00 175.10 175.72 2hji s PHE 122 N 1.33 3.76 -0.28 5.22 0.40 -0.64 -3.49 117.98 124.28 2hji s PHE 122 Ca 0.04 1.16 0.02 0.00 -0.60 0.00 0.00 56.93 57.55 2hji s PHE 122 Cb -0.14 -2.44 0.08 0.00 0.51 0.00 0.00 43.02 41.03 2hji s PHE 122 CO -0.09 0.58 -0.00 -1.14 0.70 0.00 0.00 175.22 175.26 2hji s GLN 123 N -0.97 1.47 -0.07 0.44 2.00 0.17 -2.87 119.66 119.81 2hji s GLN 123 Ca 0.27 -1.29 0.05 0.00 -2.00 0.00 0.00 55.36 52.39 2hji s GLN 123 Cb -0.18 -2.68 -0.01 0.00 0.80 0.00 0.00 33.01 30.94 2hji s GLN 123 CO 0.17 -0.77 -0.24 0.54 -0.50 0.00 0.00 175.29 174.49 2hji s VAL 124 N 1.27 2.01 0.16 1.34 0.11 -1.25 -1.82 120.40 122.22 2hji s VAL 124 Ca 0.02 -1.02 -0.25 0.00 -2.93 0.00 0.00 61.98 57.79 2hji s VAL 124 Cb -0.19 -1.72 -0.08 0.00 -1.53 0.00 0.00 36.38 32.87 2hji s VAL 124 CO -0.10 0.55 0.78 -0.76 -3.33 0.00 0.00 175.10 172.25 2hji s LEU 125 N 0.06 4.58 -0.17 2.54 2.01 -1.11 -3.53 118.68 123.06 2hji s LEU 125 Ca -0.10 1.64 -0.01 0.00 0.01 0.00 0.00 54.13 55.67 2hji s LEU 125 Cb -0.15 -3.30 -0.01 0.00 0.01 0.00 0.00 46.19 42.74 2hji s LEU 125 CO 0.06 0.19 -0.11 0.00 1.01 0.00 0.00 176.35 177.49 2hji n GLU 127 N 4.11 0.37 0.00 0.00 4.71 -1.26 -2.79 120.64 125.78 2hji n GLU 127 Ca -0.19 -0.51 0.00 0.00 -0.01 0.00 0.00 57.16 56.45 2hji n GLU 127 Cb 0.52 -0.15 0.00 0.00 -1.01 0.00 0.00 31.44 30.80 2hji n GLU 127 CO 0.00 0.00 0.00 0.36 0.09 0.00 0.00 177.13 177.58 2hji n LYS 128 N -1.39 0.00 0.00 3.49 2.85 -1.24 -2.50 118.16 119.37 2hji n LYS 128 Ca 0.03 0.08 0.00 0.00 -1.05 0.00 0.00 58.31 57.37 2hji n LYS 128 Cb 0.12 -1.06 0.00 0.00 -0.65 0.00 0.00 35.03 33.43 2hji n LYS 128 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 177.40 177.62 2hji n ASN 129 N -0.73 0.35 -4.76 -5.58 2.04 -1.24 -2.34 115.26 103.00 2hji n ASN 129 Ca 0.00 -0.70 -0.40 0.00 -0.44 0.00 0.00 54.58 53.04 2hji n ASN 129 Cb 0.00 -0.17 -0.05 0.00 -2.53 0.00 0.00 39.78 37.03 2hji n ASN 129 CO 0.00 0.00 0.00 -0.62 -0.44 0.00 0.00 177.26 176.20 2hji s ASP 130 N -0.66 7.43 -0.09 0.53 2.15 -1.04 -2.19 116.67 122.80 2hji s ASP 130 Ca 0.00 2.11 0.04 0.00 0.43 0.00 0.00 52.55 55.13 2hji s ASP 130 Cb 0.00 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 40.00 2hji s ASP 130 CO 0.00 -0.01 -0.22 -0.22 -0.17 0.00 0.00 175.17 174.54 2hji s LEU 131 N -1.37 2.03 -0.02 -1.34 2.96 -0.99 -2.65 118.68 117.29 2hji s LEU 131 Ca 0.43 -0.52 -0.04 0.00 -0.22 0.00 0.00 54.13 53.78 2hji s LEU 131 Cb -0.29 -1.32 0.00 0.00 0.50 0.00 0.00 46.19 45.09 2hji s LEU 131 CO 0.36 0.15 0.10 -0.51 -1.32 0.00 0.00 176.35 175.13 2hji s ILE 132 N 0.35 0.04 -0.12 6.68 2.07 -1.15 -3.32 121.20 125.74 2hji s ILE 132 Ca -0.17 -0.31 -0.05 0.00 -1.41 0.00 0.00 60.65 58.71 2hji s ILE 132 Cb -0.17 -0.25 0.06 0.00 0.13 0.00 0.00 42.46 42.23 2hji s ILE 132 CO 0.08 -0.17 0.25 -0.94 -1.91 0.00 0.00 174.94 172.25 2hji s SER 133 N -0.54 0.41 0.12 4.50 1.04 -1.10 -2.35 113.70 115.78 2hji s SER 133 Ca -0.06 0.56 0.06 0.00 0.48 0.00 0.00 55.95 56.98 2hji s SER 133 Cb -0.04 0.64 -0.04 0.00 0.10 0.00 0.00 66.02 66.68 2hji s SER 133 CO 0.00 -0.24 0.00 0.68 0.98 0.00 0.00 173.24 174.66 2hji s VAL 134 N 2.40 3.91 1.44 5.02 -7.23 -1.24 -2.72 120.40 121.98 2hji s VAL 134 Ca 0.01 -1.14 -0.23 0.00 -1.81 0.00 0.00 61.98 58.82 2hji s VAL 134 Cb -0.12 -2.90 0.37 0.00 0.56 0.00 0.00 36.38 34.29 2hji s VAL 134 CO -0.08 0.04 0.91 -2.16 -0.31 0.00 0.00 175.10 173.50 2hji s PRO 135 N -2.53 -3.08 0.77 4.82 0.04 -1.26 -3.30 135.00 130.46 2hji s PRO 135 Ca 0.26 0.19 -0.03 0.00 0.04 0.00 0.00 61.00 61.45 2hji s PRO 135 Cb -0.11 -1.35 0.14 0.00 0.04 0.00 0.00 34.50 33.22 2hji s PRO 135 CO 0.18 -4.99 1.06 0.00 0.04 0.00 0.00 177.00 173.30 2hji s ALA 136 N -2.20 3.45 0.00 8.56 0.00 -1.26 -4.10 121.76 126.22 2hji s ALA 136 Ca 0.68 -1.66 0.00 0.00 0.00 0.00 0.00 51.96 50.98 2hji s ALA 136 Cb -0.14 -2.13 0.00 0.00 0.00 0.00 0.00 23.12 20.85 2hji s ALA 136 CO 0.58 -1.66 0.00 0.72 0.00 0.00 0.00 175.76 175.41 2hji n HIS 137 N -3.01 0.00 -3.50 0.00 8.25 -1.09 -4.90 115.22 110.96 2hji n HIS 137 Ca 0.15 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.22 2hji n HIS 137 Cb 0.60 -1.17 -0.10 0.00 1.12 0.00 0.00 29.99 30.44 2hji n HIS 137 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 2hji s THR 138 N -1.33 5.25 0.23 1.59 2.01 -1.26 -5.05 115.64 117.08 2hji s THR 138 Ca 0.00 0.07 -0.30 0.00 0.31 0.00 0.00 61.69 61.77 2hji s THR 138 Cb 0.00 -3.68 -0.09 0.00 0.01 0.00 0.00 72.50 68.74 2hji s THR 138 CO 0.00 0.07 1.21 -2.16 -0.69 0.00 0.00 174.62 173.05 2hji s PRO 139 N 1.85 4.49 0.10 4.92 0.04 -1.26 -4.87 135.00 140.28 2hji s PRO 139 Ca 0.09 1.93 0.01 0.00 0.04 0.00 0.00 61.00 63.07 2hji s PRO 139 Cb -0.17 -3.20 -0.04 0.00 0.04 0.00 0.00 34.50 31.13 2hji s PRO 139 CO 0.11 -0.05 -0.03 -3.38 0.04 0.00 0.00 177.00 173.68 2hji s HIS 140 N -0.44 0.85 -0.02 0.56 -3.43 -1.26 -3.61 115.29 107.94 2hji s HIS 140 Ca 0.51 -1.01 -0.16 0.00 -0.80 0.00 0.00 55.06 53.59 2hji s HIS 140 Cb -0.34 -0.51 0.03 0.00 -1.43 0.00 0.00 32.58 30.33 2hji s HIS 140 CO 0.40 -0.26 0.35 1.67 -2.00 0.00 0.00 174.74 174.90 2hji s TRP 141 N -3.76 -0.23 0.06 0.38 -2.14 -1.25 -4.12 118.94 107.88 2hji s TRP 141 Ca 0.14 0.37 -0.20 0.00 2.66 0.00 0.00 56.10 59.07 2hji s TRP 141 Cb 0.06 0.13 -0.06 0.00 -3.10 0.00 0.00 33.47 30.50 2hji s TRP 141 CO -0.04 -0.41 0.61 -0.06 -2.66 0.00 0.00 176.95 174.39 2hji s PHE 142 N -1.27 3.78 -0.43 1.66 0.40 -1.26 -1.90 117.98 118.97 2hji s PHE 142 Ca -0.13 1.30 -0.17 0.00 -0.60 0.00 0.00 56.93 57.34 2hji s PHE 142 Cb -0.05 -2.57 0.03 0.00 0.51 0.00 0.00 43.02 40.94 2hji s PHE 142 CO 0.05 0.51 0.41 0.34 0.70 0.00 0.00 175.22 177.22 2hji s ASP 143 N -0.83 6.17 -0.08 1.36 2.15 -0.38 -4.68 116.67 120.37 2hji s ASP 143 Ca 0.31 -0.81 -0.08 0.00 0.43 0.00 0.00 52.55 52.39 2hji s ASP 143 Cb -0.20 -2.21 -0.03 0.00 -0.30 0.00 0.00 42.92 40.19 2hji s ASP 143 CO 0.19 -0.57 -0.16 0.23 -0.17 0.00 0.00 175.17 174.69 2hji n MET 144 N 5.49 0.24 0.00 4.34 2.81 -1.26 -4.16 117.12 124.57 2hji n MET 144 Ca -0.09 0.09 0.00 0.00 -1.81 0.00 0.00 57.70 55.90 2hji n MET 144 Cb 0.47 -0.91 0.00 0.00 -0.71 0.00 0.00 33.22 32.07 2hji n MET 144 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2hji n GLY 145 N 1.51 2.38 3.33 3.03 0.00 -1.26 -4.85 105.19 109.33 2hji n GLY 145 Ca -0.06 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.78 2hji n GLY 145 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2hji s SER 146 N -0.03 1.43 -0.77 1.61 1.04 -1.26 -5.09 113.70 110.62 2hji s SER 146 Ca 0.00 -1.68 0.03 0.00 0.48 0.00 0.00 55.95 54.78 2hji s SER 146 Cb 0.00 0.58 0.29 0.00 0.10 0.00 0.00 66.02 66.99 2hji s SER 146 CO 0.00 -1.11 1.08 -0.62 0.98 0.00 0.00 173.24 173.57 2hji n GLU 147 N -0.59 3.46 -3.04 4.02 4.71 -1.26 -5.04 120.64 122.89 2hji n GLU 147 Ca 0.06 -4.69 -0.27 0.00 -0.01 0.00 0.00 57.16 52.24 2hji n GLU 147 Cb 0.62 -2.34 -0.01 0.00 -1.01 0.00 0.00 31.44 28.70 2hji n GLU 147 CO 0.00 0.00 0.00 -1.25 0.09 0.00 0.00 177.13 175.97 2hji s PRO 148 N -2.99 3.57 0.11 3.49 0.04 -1.26 -4.90 135.00 133.07 2hji s PRO 148 Ca 0.40 0.03 -0.29 0.00 0.04 0.00 0.00 61.00 61.18 2hji s PRO 148 Cb 0.16 -2.52 -0.06 0.00 0.04 0.00 0.00 34.50 32.12 2hji s PRO 148 CO -0.02 0.01 0.90 0.54 0.04 0.00 0.00 177.00 178.47 2hji s ASN 149 N -3.76 7.44 0.11 6.66 2.20 -1.26 -4.85 114.94 121.49 2hji s ASN 149 Ca 0.45 1.72 -0.12 0.00 -0.94 0.00 0.00 52.86 53.97 2hji s ASN 149 Cb -0.10 -2.56 0.01 0.00 -2.00 0.00 0.00 41.25 36.60 2hji s ASN 149 CO 0.37 -0.01 0.29 0.72 -2.94 0.00 0.00 177.10 175.53 2hji s PHE 150 N -0.18 0.04 -0.09 1.54 -0.71 -1.26 -4.64 117.98 112.68 2hji s PHE 150 Ca 0.44 -0.42 0.03 0.00 -1.04 0.00 0.00 56.93 55.94 2hji s PHE 150 Cb -0.23 0.07 0.01 0.00 -1.21 0.00 0.00 43.02 41.66 2hji s PHE 150 CO 0.28 -0.63 -0.18 0.99 -1.34 0.00 0.00 175.22 174.34 2hji s THR 151 N -3.85 1.60 0.09 -4.49 2.01 0.23 -3.89 115.64 107.34 2hji s THR 151 Ca 0.06 -0.74 0.03 0.00 0.31 0.00 0.00 61.69 61.34 2hji s THR 151 Cb 0.03 -1.41 -0.04 0.00 0.01 0.00 0.00 72.50 71.09 2hji s THR 151 CO -0.10 0.46 -0.09 0.00 -0.69 0.00 0.00 174.62 174.20 2hji s ALA 152 N 0.56 1.02 -0.08 7.40 0.00 -1.20 -3.47 121.76 126.00 2hji s ALA 152 Ca -0.15 -1.19 0.03 0.00 0.00 0.00 0.00 51.96 50.65 2hji s ALA 152 Cb -0.17 0.07 0.01 0.00 0.00 0.00 0.00 23.12 23.03 2hji s ALA 152 CO 0.05 -0.09 -0.18 0.42 0.00 0.00 0.00 175.76 175.96 2hji s ILE 153 N -2.65 1.61 -0.11 0.00 1.01 -0.53 -1.88 121.20 118.65 2hji s ILE 153 Ca 0.06 -0.76 0.02 0.00 0.00 0.00 0.00 60.65 59.97 2hji s ILE 153 Cb -0.01 -1.42 -0.01 0.00 0.01 0.00 0.00 42.46 41.03 2hji s ILE 153 CO -0.01 0.46 -0.17 -0.60 0.00 0.00 0.00 174.94 174.62 2hji s ARG 154 N 0.50 3.12 -0.04 2.79 3.52 -0.48 -1.30 118.95 127.06 2hji s ARG 154 Ca -0.17 -0.76 0.06 0.00 -0.13 0.00 0.00 55.73 54.74 2hji s ARG 154 Cb -0.17 -2.47 -0.01 0.00 -1.56 0.00 0.00 34.95 30.74 2hji s ARG 154 CO 0.06 0.27 -0.23 0.42 -0.81 0.00 0.00 175.30 175.02 2hji s ILE 155 N 0.17 1.86 0.00 4.11 1.01 -0.30 -2.09 121.20 125.96 2hji s ILE 155 Ca -0.10 -0.97 0.00 0.00 0.00 0.00 0.00 60.65 59.58 2hji s ILE 155 Cb -0.16 -1.57 0.00 0.00 0.01 0.00 0.00 42.46 40.75 2hji s ILE 155 CO 0.06 0.52 0.00 2.22 0.00 0.00 0.00 174.94 177.74