#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rae s THR 2 N 0.00 1.89 -0.46 1.12 -4.23 -1.26 -4.51 115.64 108.19 1rae s THR 2 Ca 0.00 -1.71 0.04 0.00 -1.18 0.00 0.00 61.69 58.84 1rae s THR 2 Cb 0.00 -2.20 0.25 0.00 1.34 0.00 0.00 72.50 71.88 1rae s THR 2 CO 0.00 -0.29 0.96 1.57 -0.54 0.00 0.00 174.62 176.32 1rae n HIS 3 N 4.49 -2.80 0.00 3.99 -0.00 -1.26 -5.07 115.22 114.57 1rae n HIS 3 Ca -0.07 -1.54 0.00 0.00 -0.00 0.00 0.00 57.72 56.12 1rae n HIS 3 Cb 0.43 1.47 0.00 0.00 -0.00 0.00 0.00 29.99 31.89 1rae n HIS 3 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 1rae n ASP 4 N 1.64 0.00 0.00 0.26 -0.08 -1.26 -4.74 116.55 112.37 1rae n ASP 4 Ca 0.08 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.36 1rae n ASP 4 Cb 0.64 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.10 1rae n ASP 4 CO 0.00 0.00 0.00 -0.46 0.12 0.00 0.00 177.20 176.86 1rae n ASN 5 N 0.00 0.00 -0.06 1.67 2.04 -1.26 -3.10 115.26 114.55 1rae n ASN 5 Ca 0.00 0.00 -0.05 0.00 -0.44 0.00 0.00 54.58 54.09 1rae n ASN 5 Cb 0.00 0.00 -0.04 0.00 -2.53 0.00 0.00 39.78 37.21 1rae n ASN 5 CO 0.00 0.00 0.00 0.07 -0.44 0.00 0.00 177.26 176.89 1rae h LYS 6 N 0.00 0.00 -4.56 -3.83 -0.00 -1.85 -3.51 116.57 102.82 1rae h LYS 6 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.65 1rae h LYS 6 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 32.23 1rae h LYS 6 CO 0.00 0.32 -0.16 -0.11 -0.00 0.00 0.00 179.45 179.50 1rae n LEU 7 N -4.70 -1.91 -4.26 7.07 7.94 -1.18 -4.22 117.00 115.74 1rae n LEU 7 Ca -0.05 1.24 -0.31 0.00 -1.11 0.00 0.00 56.01 55.78 1rae n LEU 7 Cb 0.19 -1.76 -0.08 0.00 0.53 0.00 0.00 43.42 42.29 1rae n LEU 7 CO 0.11 -2.02 -0.43 0.00 -1.11 0.00 0.00 177.39 173.94 1rae n GLN 8 N 2.09 -1.22 -1.56 1.96 3.00 -1.26 -4.72 117.38 115.68 1rae n GLN 8 Ca -0.02 0.13 -0.51 0.00 -0.01 0.00 0.00 57.00 56.59 1rae n GLN 8 Cb 0.02 -3.66 -0.05 0.00 0.00 0.00 0.00 30.24 26.55 1rae n GLN 8 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.06 178.39 1rae n VAL 9 N -4.59 0.56 -2.31 5.09 0.24 -1.26 -4.85 118.33 111.21 1rae n VAL 9 Ca -0.32 -0.14 -0.35 0.00 -2.04 0.00 0.00 64.34 61.50 1rae n VAL 9 Cb 0.69 -0.65 -0.04 0.00 -1.47 0.00 0.00 33.84 32.37 1rae n VAL 9 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 1rae s GLU 10 N -0.11 3.14 -0.20 7.34 8.01 -1.26 -4.86 118.70 130.76 1rae s GLU 10 Ca 0.79 -1.04 -0.12 0.00 0.01 0.00 0.00 54.97 54.61 1rae s GLU 10 Cb -0.95 -5.28 -0.05 0.00 -4.31 0.00 0.00 34.13 23.54 1rae s GLU 10 CO 0.52 -2.92 0.20 0.00 0.01 0.00 0.00 175.26 173.07 1rae s ALA 11 N 7.56 3.63 0.21 5.21 0.00 -1.26 -5.08 121.76 132.03 1rae s ALA 11 Ca 0.59 -0.68 0.08 0.00 0.00 0.00 0.00 51.96 51.95 1rae s ALA 11 Cb -0.01 -2.31 -0.04 0.00 0.00 0.00 0.00 23.12 20.75 1rae s ALA 11 CO 0.01 -0.01 0.04 0.96 0.00 0.00 0.00 175.76 176.76 1rae s ILE 12 N 0.69 3.82 -0.13 0.00 -4.36 -1.26 -5.05 121.20 114.91 1rae s ILE 12 Ca 0.11 -1.54 -0.28 0.00 -0.26 0.00 0.00 60.65 58.68 1rae s ILE 12 Cb -0.13 -2.98 -0.27 0.00 1.25 0.00 0.00 42.46 40.33 1rae s ILE 12 CO 0.02 -0.23 0.79 0.50 0.24 0.00 0.00 174.94 176.26 1rae h LYS 13 N 2.24 0.04 -4.03 0.37 3.64 -1.94 -3.39 116.57 113.50 1rae h LYS 13 Ca -0.46 -0.07 -0.38 0.00 -1.27 0.00 0.00 60.65 58.46 1rae h LYS 13 Cb 1.22 0.03 -0.33 0.00 -0.41 0.00 0.00 32.23 32.74 1rae h LYS 13 CO 0.59 1.03 -0.77 0.50 -2.27 0.00 0.00 179.45 178.54 1rae s ARG 14 N -2.25 0.68 0.00 1.90 3.52 -1.26 -1.03 118.95 120.51 1rae s ARG 14 Ca -0.18 -0.09 0.00 0.00 -0.13 0.00 0.00 55.73 55.32 1rae s ARG 14 Cb -0.02 -0.71 0.00 0.00 -1.56 0.00 0.00 34.95 32.66 1rae s ARG 14 CO 0.71 -0.05 0.00 0.41 -0.81 0.00 0.00 175.30 175.56 1rae n GLY 15 N 3.86 -1.14 3.25 8.12 0.00 0.10 -0.94 105.19 118.44 1rae n GLY 15 Ca -0.24 -1.11 -0.29 0.00 0.00 0.00 0.00 46.02 44.39 1rae n GLY 15 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1rae s THR 16 N -3.00 1.79 -0.18 2.61 -4.23 -0.24 -1.22 115.64 111.18 1rae s THR 16 Ca 0.00 -0.96 -0.01 0.00 -1.18 0.00 0.00 61.69 59.54 1rae s THR 16 Cb 0.00 -1.49 -0.00 0.00 1.34 0.00 0.00 72.50 72.34 1rae s THR 16 CO 0.00 0.51 -0.12 -0.69 -0.54 0.00 0.00 174.62 173.78 1rae s VAL 17 N -0.45 2.90 -0.29 2.29 1.01 -0.56 -1.02 120.40 124.28 1rae s VAL 17 Ca 0.07 -0.68 -0.11 0.00 0.00 0.00 0.00 61.98 61.26 1rae s VAL 17 Cb -0.09 -2.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.99 1rae s VAL 17 CO -0.00 0.49 0.18 -0.63 0.00 0.00 0.00 175.10 175.14 1rae s ILE 18 N 1.00 5.13 0.34 2.22 1.01 0.61 -1.82 121.20 129.70 1rae s ILE 18 Ca -0.01 -0.00 0.09 0.00 0.00 0.00 0.00 60.65 60.72 1rae s ILE 18 Cb -0.15 -3.50 -0.07 0.00 0.01 0.00 0.00 42.46 38.76 1rae s ILE 18 CO -0.02 0.19 -0.07 -0.62 0.00 0.00 0.00 174.94 174.42 1rae s ASP 19 N 1.72 3.55 -1.55 3.58 2.15 -1.05 -1.57 116.67 123.50 1rae s ASP 19 Ca 0.07 -1.22 -0.05 0.00 0.43 0.00 0.00 52.55 51.77 1rae s ASP 19 Cb -0.16 -0.32 0.01 0.00 -0.30 0.00 0.00 42.92 42.15 1rae s ASP 19 CO 0.10 -0.27 0.64 1.57 -0.17 0.00 0.00 175.17 177.03 1rae n HIS 20 N -0.78 -2.02 -2.46 -5.34 -0.00 -1.24 -1.67 115.22 101.71 1rae n HIS 20 Ca -0.05 0.55 -0.43 0.00 0.46 0.00 0.00 57.72 58.25 1rae n HIS 20 Cb 0.64 -4.49 -0.02 0.00 -0.12 0.00 0.00 29.99 25.99 1rae n HIS 20 CO 0.00 0.00 0.00 0.42 0.46 0.00 0.00 176.34 177.22 1rae s ILE 21 N -3.18 4.33 -0.05 3.57 1.01 -0.94 -4.40 121.20 121.54 1rae s ILE 21 Ca 0.32 1.59 -0.03 0.00 0.00 0.00 0.00 60.65 62.54 1rae s ILE 21 Cb -0.14 -4.07 -0.12 0.00 0.01 0.00 0.00 42.46 38.13 1rae s ILE 21 CO 0.40 -0.19 1.99 -0.81 0.00 0.00 0.00 174.94 176.33 1rae n PRO 22 N 6.66 1.01 -1.02 2.79 -0.04 -1.26 0.08 135.00 143.21 1rae n PRO 22 Ca 0.14 -0.53 0.00 0.00 -0.04 0.00 0.00 63.50 63.07 1rae n PRO 22 Cb 0.45 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.13 1rae n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1rae n ALA 23 N 2.86 -1.57 0.00 0.55 0.00 -1.26 -4.66 120.51 116.43 1rae n ALA 23 Ca 0.22 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.96 1rae n ALA 23 Cb 0.42 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.76 1rae n ALA 23 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1rae n GLN 24 N -1.67 0.00 0.11 0.00 3.00 -1.26 -4.33 117.38 113.22 1rae n GLN 24 Ca 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 57.00 57.05 1rae n GLN 24 Cb 0.18 -1.41 0.01 0.00 0.00 0.00 0.00 30.24 29.02 1rae n GLN 24 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.06 177.88 1rae h ILE 25 N 0.00 0.37 -0.73 5.09 5.03 -1.90 -3.36 117.51 122.01 1rae h ILE 25 Ca 0.00 -1.62 0.16 0.00 -0.12 0.00 0.00 64.86 63.29 1rae h ILE 25 Cb 0.00 1.98 -0.13 0.00 -3.03 0.00 0.00 36.82 35.65 1rae h ILE 25 CO 0.00 0.21 -0.01 1.23 -0.68 0.00 0.00 178.15 178.90 1rae h GLY 26 N 3.78 0.79 1.82 5.37 0.00 -1.87 0.60 103.07 113.56 1rae h GLY 26 Ca -0.05 0.12 -0.20 0.00 0.00 0.00 0.00 47.33 47.19 1rae h GLY 26 CO 0.03 -0.27 -0.92 -2.75 0.00 0.00 0.00 176.54 172.62 1rae h PHE 27 N 0.10 0.25 -0.41 5.60 3.57 -1.95 -3.11 116.94 120.99 1rae h PHE 27 Ca 0.39 -0.14 0.04 0.00 3.53 0.00 0.00 57.97 61.79 1rae h PHE 27 Cb 0.68 -0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.36 1rae h PHE 27 CO -0.43 0.99 0.18 0.87 -2.23 0.00 0.00 178.31 177.70 1rae h LYS 28 N 0.08 0.37 -0.64 1.11 1.57 -1.20 -1.87 116.57 115.99 1rae h LYS 28 Ca -0.05 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1rae h LYS 28 Cb 1.58 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 33.77 1rae h LYS 28 CO 0.14 0.24 0.41 -0.07 -0.57 0.00 0.00 179.45 179.60 1rae h LEU 29 N 0.38 0.75 -0.42 2.94 3.38 -0.95 0.33 115.31 121.72 1rae h LEU 29 Ca 0.18 -0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.95 1rae h LEU 29 Cb 0.12 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 1rae h LEU 29 CO -0.15 0.56 -0.50 -0.07 0.09 0.00 0.00 178.44 178.38 1rae h LEU 30 N 0.88 0.85 0.04 1.67 3.38 -1.29 -2.40 115.31 118.44 1rae h LEU 30 Ca 0.23 -0.43 -0.00 0.00 0.09 0.00 0.00 57.88 57.77 1rae h LEU 30 Cb -0.07 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.44 1rae h LEU 30 CO -0.05 1.19 -0.02 0.28 0.09 0.00 0.00 178.44 179.93 1rae h SER 31 N 0.61 -0.05 -0.77 -0.43 0.02 -0.80 -2.52 113.55 109.61 1rae h SER 31 Ca 0.03 0.00 0.17 0.00 -0.84 0.00 0.00 61.79 61.15 1rae h SER 31 Cb 1.07 0.01 -0.14 0.00 0.14 0.00 0.00 62.40 63.49 1rae h SER 31 CO 0.11 0.02 -0.05 -0.07 -1.14 0.00 0.00 176.83 175.69 1rae h LEU 32 N -0.17 -0.46 -2.45 5.07 3.38 -0.48 0.12 115.31 120.31 1rae h LEU 32 Ca -0.01 0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.17 1rae h LEU 32 Cb 0.05 0.39 0.00 0.00 0.09 0.00 0.00 40.66 41.19 1rae h LEU 32 CO 0.01 -0.21 0.00 0.49 0.09 0.00 0.00 178.44 178.82 1rae n PHE 33 N -5.40 0.88 -3.88 1.13 3.72 -0.90 -4.91 117.46 108.10 1rae n PHE 33 Ca 0.13 -0.44 -0.38 0.00 -0.05 0.00 0.00 57.45 56.72 1rae n PHE 33 Cb 0.47 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 39.03 1rae n PHE 33 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 1rae n LYS 34 N 1.45 -0.76 0.16 -1.08 5.02 0.43 -4.91 118.16 118.47 1rae n LYS 34 Ca 0.22 0.34 0.12 0.00 -2.02 0.00 0.00 58.31 56.97 1rae n LYS 34 Cb 0.56 -3.12 0.09 0.00 -0.02 0.00 0.00 35.03 32.54 1rae n LYS 34 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1rae h LEU 35 N -1.99 0.00 -0.28 -0.35 3.38 -1.70 -3.32 115.31 111.05 1rae h LEU 35 Ca -0.67 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.30 1rae h LEU 35 Cb 1.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.13 1rae h LEU 35 CO 0.48 0.00 -0.09 0.35 0.09 0.00 0.00 178.44 179.27 1rae n THR 36 N -2.85 0.00 -1.91 0.22 -2.24 -1.26 -4.42 114.28 101.82 1rae n THR 36 Ca 0.02 -0.07 -0.42 0.00 -2.27 0.00 0.00 64.05 61.31 1rae n THR 36 Cb 0.54 -0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.69 1rae n THR 36 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1rae n GLU 37 N -0.85 3.10 -3.54 -0.78 1.02 -1.25 -4.71 120.64 113.63 1rae n GLU 37 Ca 0.16 -2.88 -0.10 0.00 -0.02 0.00 0.00 57.16 54.31 1rae n GLU 37 Cb 0.27 -3.17 -0.02 0.00 -0.02 0.00 0.00 31.44 28.50 1rae n GLU 37 CO 0.00 0.00 0.00 -0.08 1.18 0.00 0.00 177.13 178.23 1rae s THR 38 N 2.31 0.00 -2.42 2.62 -1.32 -1.26 -5.05 115.64 110.52 1rae s THR 38 Ca 0.45 -0.25 0.22 0.00 -1.21 0.00 0.00 61.69 60.90 1rae s THR 38 Cb 0.13 -1.26 0.09 0.00 -1.51 0.00 0.00 72.50 69.94 1rae s THR 38 CO -0.06 0.00 1.14 0.47 -2.21 0.00 0.00 174.62 173.96 1rae n ASP 39 N -0.39 2.45 -4.90 8.08 8.00 -1.26 -4.99 116.55 123.54 1rae n ASP 39 Ca -0.13 -1.73 -0.28 0.00 0.71 0.00 0.00 54.79 53.36 1rae n ASP 39 Cb 0.63 0.23 0.00 0.00 -0.02 0.00 0.00 41.12 41.96 1rae n ASP 39 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 1rae s GLN 40 N -2.13 3.56 0.01 -1.24 1.11 -1.26 -5.01 119.66 114.69 1rae s GLN 40 Ca 0.22 0.33 -0.30 0.00 0.01 0.00 0.00 55.36 55.62 1rae s GLN 40 Cb 0.18 -2.31 -0.09 0.00 -1.01 0.00 0.00 33.01 29.79 1rae s GLN 40 CO 0.41 -0.29 1.99 1.03 0.01 0.00 0.00 175.29 178.44 1rae s ARG 41 N -4.84 4.05 0.08 2.91 0.52 -1.26 -4.85 118.95 115.56 1rae s ARG 41 Ca 0.49 2.56 0.07 0.00 -0.52 0.00 0.00 55.73 58.33 1rae s ARG 41 Cb -0.10 -4.18 -0.04 0.00 0.52 0.00 0.00 34.95 31.14 1rae s ARG 41 CO 0.47 -1.06 -0.11 0.42 0.02 0.00 0.00 175.30 175.04 1rae s ILE 42 N 4.81 3.29 -0.06 1.52 1.01 -1.26 -1.39 121.20 129.12 1rae s ILE 42 Ca 0.90 -1.22 0.00 0.00 0.00 0.00 0.00 60.65 60.33 1rae s ILE 42 Cb -0.42 -2.50 0.02 0.00 0.01 0.00 0.00 42.46 39.57 1rae s ILE 42 CO 0.41 0.17 -0.03 0.42 0.00 0.00 0.00 174.94 175.92 1rae s THR 43 N -1.15 0.48 -0.01 2.92 -4.23 -0.59 -4.98 115.64 108.08 1rae s THR 43 Ca 0.20 -0.03 0.07 0.00 -1.18 0.00 0.00 61.69 60.74 1rae s THR 43 Cb -0.11 -0.56 -0.03 0.00 1.34 0.00 0.00 72.50 73.15 1rae s THR 43 CO 0.12 0.24 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.60 1rae s ILE 44 N 1.34 2.51 -0.10 2.99 1.01 -1.26 -0.32 121.20 127.37 1rae s ILE 44 Ca -0.04 -1.06 0.02 0.00 0.00 0.00 0.00 60.65 59.57 1rae s ILE 44 Cb -0.13 -1.96 0.02 0.00 0.01 0.00 0.00 42.46 40.39 1rae s ILE 44 CO -0.02 0.50 -0.14 -0.83 0.00 0.00 0.00 174.94 174.45 1rae s GLY 45 N -0.91 0.97 -0.03 6.18 0.00 -0.67 -5.02 107.32 107.84 1rae s GLY 45 Ca 0.12 -0.66 0.07 0.00 0.00 0.00 0.00 44.72 44.25 1rae s GLY 45 CO 0.01 0.28 -0.23 1.08 0.00 0.00 0.00 173.10 174.24 1rae s LEU 46 N 1.01 2.04 -1.23 0.66 1.02 -1.26 -1.92 118.68 118.99 1rae s LEU 46 Ca -0.07 -0.44 -0.06 0.00 0.02 0.00 0.00 54.13 53.59 1rae s LEU 46 Cb -0.15 -1.23 0.01 0.00 0.02 0.00 0.00 46.19 44.84 1rae s LEU 46 CO -0.01 0.26 1.06 0.59 0.02 0.00 0.00 176.35 178.27 1rae n ASN 47 N 2.70 -4.72 -4.75 2.29 3.02 -0.65 -4.92 115.26 108.23 1rae n ASN 47 Ca -0.16 -0.54 -0.41 0.00 -0.03 0.00 0.00 54.58 53.44 1rae n ASN 47 Cb 0.52 -4.83 -0.03 0.00 -0.61 0.00 0.00 39.78 34.84 1rae n ASN 47 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1rae s LEU 48 N -6.68 4.41 -0.21 3.41 1.43 0.24 -4.71 118.68 116.57 1rae s LEU 48 Ca 0.36 2.53 -0.42 0.00 -1.03 0.00 0.00 54.13 55.57 1rae s LEU 48 Cb -0.16 -3.62 -0.19 0.00 0.03 0.00 0.00 46.19 42.25 1rae s LEU 48 CO 0.69 -0.57 1.41 -2.65 0.23 0.00 0.00 176.35 175.46 1rae n PRO 49 N 2.16 0.37 -2.83 1.29 -0.02 -1.26 -0.52 135.00 134.19 1rae n PRO 49 Ca 0.05 0.13 -0.11 0.00 -2.02 0.00 0.00 63.50 61.55 1rae n PRO 49 Cb 0.42 -1.69 0.05 0.00 -0.02 0.00 0.00 33.50 32.26 1rae n PRO 49 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1rae n SER 50 N 3.16 -2.02 -0.32 2.55 3.41 -1.23 -4.86 113.62 114.31 1rae n SER 50 Ca 0.25 -3.39 0.28 0.00 -0.26 0.00 0.00 58.87 55.75 1rae n SER 50 Cb 0.06 1.40 0.52 0.00 -0.26 0.00 0.00 64.21 65.93 1rae n SER 50 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1rae h GLY 51 N 3.49 2.09 2.00 5.00 0.00 -1.90 0.25 103.07 114.00 1rae h GLY 51 Ca -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.11 1rae h GLY 51 CO 0.28 -0.69 0.00 -1.84 0.00 0.00 0.00 176.54 174.29 1rae n GLU 52 N -5.23 0.01 -1.52 4.80 0.28 -1.26 -2.60 120.64 115.12 1rae n GLU 52 Ca 0.34 0.44 -0.04 0.00 -0.16 0.00 0.00 57.16 57.75 1rae n GLU 52 Cb 1.14 -1.53 -0.01 0.00 1.43 0.00 0.00 31.44 32.47 1rae n GLU 52 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1rae n MET 53 N -1.55 0.38 0.00 3.44 2.81 0.63 -5.11 117.12 117.73 1rae n MET 53 Ca 0.01 -1.33 0.00 0.00 -1.81 0.00 0.00 57.70 54.57 1rae n MET 53 Cb 0.05 0.30 0.00 0.00 -0.71 0.00 0.00 33.22 32.85 1rae n MET 53 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1rae n GLY 54 N -0.28 2.23 3.14 3.03 0.00 0.24 -4.71 105.19 108.84 1rae n GLY 54 Ca -0.19 -0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.67 1rae n GLY 54 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1rae s ARG 55 N 0.00 0.51 0.38 1.61 3.52 -1.26 -3.56 118.95 120.15 1rae s ARG 55 Ca 0.00 -0.27 -0.09 0.00 -0.13 0.00 0.00 55.73 55.24 1rae s ARG 55 Cb 0.00 0.22 0.03 0.00 -1.56 0.00 0.00 34.95 33.64 1rae s ARG 55 CO 0.00 -0.12 0.66 -1.59 -0.81 0.00 0.00 175.30 173.44 1rae s LYS 56 N -1.22 2.14 0.40 5.12 -2.85 0.32 -4.18 119.74 119.48 1rae s LYS 56 Ca -0.13 -1.62 0.05 0.00 -1.00 0.00 0.00 55.97 53.27 1rae s LYS 56 Cb -0.06 0.55 -0.06 0.00 -2.06 0.00 0.00 37.83 36.19 1rae s LYS 56 CO 0.02 -0.96 0.03 -0.51 0.10 0.00 0.00 175.35 174.03 1rae s ASP 57 N -3.16 3.39 -0.29 0.03 1.01 0.11 0.80 116.67 118.56 1rae s ASP 57 Ca 0.22 -1.44 -0.14 0.00 0.71 0.00 0.00 52.55 51.91 1rae s ASP 57 Cb -0.03 -0.10 0.14 0.00 1.01 0.00 0.00 42.92 43.93 1rae s ASP 57 CO 0.16 -0.59 0.84 -0.22 0.21 0.00 0.00 175.17 175.57 1rae s LEU 58 N -3.66 -0.79 -0.06 1.23 0.20 -0.81 -2.21 118.68 112.58 1rae s LEU 58 Ca 0.30 1.13 0.03 0.00 0.69 0.00 0.00 54.13 56.29 1rae s LEU 58 Cb 0.08 1.97 -0.03 0.00 -0.43 0.00 0.00 46.19 47.79 1rae s LEU 58 CO 0.15 -0.17 -0.13 -0.63 -0.29 0.00 0.00 176.35 175.29 1rae s ILE 59 N 2.24 3.19 -0.16 6.68 1.01 -0.61 -1.68 121.20 131.88 1rae s ILE 59 Ca -0.06 -0.67 0.01 0.00 0.00 0.00 0.00 60.65 59.93 1rae s ILE 59 Cb -0.07 -2.27 0.02 0.00 0.01 0.00 0.00 42.46 40.15 1rae s ILE 59 CO -0.18 0.59 -0.17 -0.54 0.00 0.00 0.00 174.94 174.64 1rae s LYS 60 N -0.68 2.62 -0.16 2.79 1.02 0.56 -0.28 119.74 125.61 1rae s LYS 60 Ca 0.10 -0.69 0.02 0.00 0.02 0.00 0.00 55.97 55.42 1rae s LYS 60 Cb -0.11 -2.29 0.02 0.00 -0.52 0.00 0.00 37.83 34.92 1rae s LYS 60 CO 0.01 -0.19 -0.20 0.42 -0.92 0.00 0.00 175.35 174.47 1rae s ILE 61 N 1.30 1.99 0.09 2.17 1.09 -0.19 -1.55 121.20 126.11 1rae s ILE 61 Ca 0.03 -0.92 -0.27 0.00 -1.10 0.00 0.00 60.65 58.39 1rae s ILE 61 Cb -0.13 -1.79 -0.06 0.00 -1.06 0.00 0.00 42.46 39.42 1rae s ILE 61 CO -0.10 0.53 0.83 -0.70 -0.10 0.00 0.00 174.94 175.40 1rae s GLU 62 N 1.07 4.58 -1.38 2.79 2.12 -0.49 -1.08 118.70 126.31 1rae s GLU 62 Ca -0.01 1.20 -0.07 0.00 0.36 0.00 0.00 54.97 56.45 1rae s GLU 62 Cb -0.14 -3.35 0.01 0.00 0.26 0.00 0.00 34.13 30.91 1rae s GLU 62 CO -0.07 0.32 0.97 0.09 -0.54 0.00 0.00 175.26 176.03 1rae n ASN 63 N 2.54 -6.19 -3.80 -1.70 3.02 -0.11 -4.60 115.26 104.42 1rae n ASN 63 Ca -0.02 -0.44 -0.15 0.00 -0.03 0.00 0.00 54.58 53.94 1rae n ASN 63 Cb 0.50 -4.88 -0.16 0.00 -0.61 0.00 0.00 39.78 34.63 1rae n ASN 63 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1rae s THR 64 N -3.26 -0.01 -0.64 3.41 2.01 -1.25 -4.96 115.64 110.94 1rae s THR 64 Ca 0.48 0.15 0.05 0.00 0.31 0.00 0.00 61.69 62.68 1rae s THR 64 Cb -0.21 -0.09 0.17 0.00 0.01 0.00 0.00 72.50 72.37 1rae s THR 64 CO 0.60 0.08 0.45 -0.36 -0.69 0.00 0.00 174.62 174.70 1rae s PHE 65 N 0.84 3.03 -0.05 4.92 0.08 -1.26 -2.30 117.98 123.24 1rae s PHE 65 Ca -0.07 -3.11 -0.30 0.00 0.12 0.00 0.00 56.93 53.57 1rae s PHE 65 Cb -0.10 -2.33 -0.07 0.00 -0.57 0.00 0.00 43.02 39.95 1rae s PHE 65 CO -0.02 -0.61 1.91 -1.17 -0.10 0.00 0.00 175.22 175.22 1rae s LEU 66 N -1.09 4.21 0.19 -0.37 2.96 -1.26 -4.96 118.68 118.37 1rae s LEU 66 Ca 0.26 2.36 -0.13 0.00 -0.22 0.00 0.00 54.13 56.40 1rae s LEU 66 Cb -0.04 -3.53 0.00 0.00 0.50 0.00 0.00 46.19 43.13 1rae s LEU 66 CO -0.17 -1.19 0.41 -0.44 -1.32 0.00 0.00 176.35 173.65 1rae s SER 67 N 4.78 -0.09 0.00 3.68 0.01 -1.26 -4.71 113.70 116.11 1rae s SER 67 Ca 0.85 -0.75 0.00 0.00 1.31 0.00 0.00 55.95 57.36 1rae s SER 67 Cb -0.37 0.52 0.00 0.00 0.21 0.00 0.00 66.02 66.38 1rae s SER 67 CO 0.37 -1.01 0.00 -0.62 0.41 0.00 0.00 173.24 172.39 1rae n GLU 68 N -0.30 0.00 -0.04 12.44 1.02 -1.26 -1.19 120.64 131.31 1rae n GLU 68 Ca -0.07 0.00 -0.11 0.00 -0.02 0.00 0.00 57.16 56.96 1rae n GLU 68 Cb 0.63 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.99 1rae n GLU 68 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 1rae h ASP 69 N 0.00 0.23 -0.81 1.62 2.03 -1.99 -1.93 116.42 115.57 1rae h ASP 69 Ca 0.00 -0.22 0.08 0.00 -0.73 0.00 0.00 57.03 56.16 1rae h ASP 69 Cb 0.00 -0.06 -0.05 0.00 -0.83 0.00 0.00 39.33 38.38 1rae h ASP 69 CO 0.00 0.39 0.53 1.56 -1.03 0.00 0.00 179.24 180.69 1rae h GLN 70 N 0.06 0.79 -0.13 4.15 4.20 -1.51 -0.92 115.11 121.75 1rae h GLN 70 Ca 0.05 -0.05 -0.13 0.00 0.06 0.00 0.00 58.65 58.58 1rae h GLN 70 Cb 0.25 -0.18 0.00 0.00 0.30 0.00 0.00 27.48 27.86 1rae h GLN 70 CO -0.00 0.52 -0.43 0.28 -0.67 0.00 0.00 178.83 178.53 1rae h VAL 71 N 0.81 1.36 0.00 -0.54 2.07 -1.65 -3.18 116.25 115.11 1rae h VAL 71 Ca 0.36 -1.73 -0.01 0.00 0.82 0.00 0.00 66.70 66.15 1rae h VAL 71 Cb 0.36 2.08 -0.00 0.00 -1.52 0.00 0.00 31.29 32.21 1rae h VAL 71 CO -0.14 0.52 -0.04 0.44 0.02 0.00 0.00 177.57 178.37 1rae h ASP 72 N 0.15 0.00 -0.87 0.57 5.19 -0.40 -2.84 116.42 118.22 1rae h ASP 72 Ca -0.02 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.37 1rae h ASP 72 Cb 1.06 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 40.53 1rae h ASP 72 CO 0.09 0.04 0.47 -0.61 -3.12 0.00 0.00 179.24 176.11 1rae h GLN 73 N 0.00 1.22 0.00 3.56 5.75 -1.33 -2.46 115.11 121.85 1rae h GLN 73 Ca -0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 58.65 58.35 1rae h GLN 73 Cb 0.13 -0.24 0.00 0.00 1.07 0.00 0.00 27.48 28.44 1rae h GLN 73 CO 0.01 0.90 0.00 1.28 -2.65 0.00 0.00 178.83 178.36 1rae n LEU 74 N -4.33 0.55 -0.16 -2.39 4.77 -1.07 -2.95 117.00 111.42 1rae n LEU 74 Ca 0.09 0.66 0.22 0.00 -0.03 0.00 0.00 56.01 56.95 1rae n LEU 74 Cb 0.11 -0.61 0.63 0.00 -2.33 0.00 0.00 43.42 41.21 1rae n LEU 74 CO 0.39 -0.59 1.23 0.00 -1.33 0.00 0.00 177.39 177.09 1rae h ALA 75 N 2.24 2.49 0.00 -1.18 0.00 -1.58 0.13 119.26 121.36 1rae h ALA 75 Ca 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1rae h ALA 75 Cb 0.28 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1rae h ALA 75 CO 0.00 -0.73 -0.16 1.25 0.00 0.00 0.00 179.25 179.62 1rae h LEU 76 N 0.17 0.00 0.00 0.00 5.85 -1.77 -3.30 115.31 116.26 1rae h LEU 76 Ca 0.40 0.00 -0.30 0.00 0.84 0.00 0.00 57.88 58.82 1rae h LEU 76 Cb 1.30 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.28 1rae h LEU 76 CO -0.07 0.16 -2.04 -1.22 -0.34 0.00 0.00 178.44 174.92 1rae n TYR 77 N -3.27 0.00 -3.12 1.25 4.01 -0.11 -4.79 117.16 111.12 1rae n TYR 77 Ca 0.01 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.51 1rae n TYR 77 Cb 0.42 -0.69 -0.05 0.00 -0.31 0.00 0.00 39.34 38.72 1rae n TYR 77 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1rae n ALA 78 N -3.44 3.47 0.33 -0.72 0.00 -0.34 -4.91 120.51 114.90 1rae n ALA 78 Ca -0.35 -4.14 0.21 0.00 0.00 0.00 0.00 53.44 49.16 1rae n ALA 78 Cb 0.80 -0.83 1.13 0.00 0.00 0.00 0.00 19.45 20.55 1rae n ALA 78 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1rae h PRO 79 N 3.28 0.00 -3.53 0.00 0.13 -1.74 -2.79 132.00 127.34 1rae h PRO 79 Ca 0.12 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.61 1rae h PRO 79 Cb 0.72 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.44 1rae h PRO 79 CO 0.68 0.00 -0.66 1.14 -0.23 0.00 0.00 178.00 178.93 1rae s GLN 80 N -4.23 1.80 -0.00 0.86 -2.07 -1.26 -4.63 119.66 110.13 1rae s GLN 80 Ca -0.05 -2.42 0.00 0.00 -1.82 0.00 0.00 55.36 51.08 1rae s GLN 80 Cb 0.13 -3.17 0.00 0.00 -1.09 0.00 0.00 33.01 28.89 1rae s GLN 80 CO 0.42 -1.09 0.00 0.00 -1.32 0.00 0.00 175.29 173.31 1rae s ALA 81 N -0.01 0.01 -0.18 2.60 0.00 -1.06 -4.63 121.76 118.50 1rae s ALA 81 Ca 0.16 0.03 -0.03 0.00 0.00 0.00 0.00 51.96 52.12 1rae s ALA 81 Cb -0.25 -0.03 -0.01 0.00 0.00 0.00 0.00 23.12 22.84 1rae s ALA 81 CO -0.02 -0.01 -0.07 0.95 0.00 0.00 0.00 175.76 176.61 1rae s THR 82 N 0.11 3.32 0.14 0.00 -4.23 -0.67 -4.12 115.64 110.18 1rae s THR 82 Ca -0.01 -0.54 -0.07 0.00 -1.18 0.00 0.00 61.69 59.89 1rae s THR 82 Cb -0.01 -2.46 -0.06 0.00 1.34 0.00 0.00 72.50 71.30 1rae s THR 82 CO -0.00 0.47 0.42 -0.69 -0.54 0.00 0.00 174.62 174.27 1rae s VAL 83 N 0.94 5.09 -0.11 2.29 1.01 0.25 -2.51 120.40 127.36 1rae s VAL 83 Ca -0.01 0.27 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 1rae s VAL 83 Cb -0.15 -3.63 0.03 0.00 0.00 0.00 0.00 36.38 32.63 1rae s VAL 83 CO 0.00 0.10 -0.05 0.20 0.00 0.00 0.00 175.10 175.35 1rae s ASN 84 N -2.18 2.18 0.62 3.32 0.01 -0.76 0.14 114.94 118.27 1rae s ASN 84 Ca 0.39 -0.33 -0.08 0.00 -0.71 0.00 0.00 52.86 52.14 1rae s ASN 84 Cb -0.13 -0.76 0.00 0.00 0.41 0.00 0.00 41.25 40.77 1rae s ASN 84 CO 0.22 -0.15 0.96 0.00 -1.51 0.00 0.00 177.10 176.62 1rae s ARG 85 N 1.76 3.04 -0.17 -0.60 3.03 0.41 -1.49 118.95 124.92 1rae s ARG 85 Ca 0.04 0.24 -0.09 0.00 2.03 0.00 0.00 55.73 57.95 1rae s ARG 85 Cb -0.13 -2.19 0.06 0.00 -1.03 0.00 0.00 34.95 31.66 1rae s ARG 85 CO -0.08 -0.73 0.40 0.42 -1.13 0.00 0.00 175.30 174.18 1rae s ILE 86 N -3.09 -0.10 -0.06 4.99 1.01 -0.35 -1.91 121.20 121.69 1rae s ILE 86 Ca 0.55 0.11 0.05 0.00 0.00 0.00 0.00 60.65 61.36 1rae s ILE 86 Cb -0.11 -0.60 -0.08 0.00 0.01 0.00 0.00 42.46 41.68 1rae s ILE 86 CO 0.48 0.04 0.14 -0.90 0.00 0.00 0.00 174.94 174.70 1rae n ASP 87 N 4.40 3.02 -2.96 3.58 5.75 -1.25 -0.72 116.55 128.37 1rae n ASP 87 Ca -0.22 -0.13 0.03 0.00 -0.01 0.00 0.00 54.79 54.46 1rae n ASP 87 Cb 0.54 1.19 0.00 0.00 -1.03 0.00 0.00 41.12 41.83 1rae n ASP 87 CO 0.00 0.00 0.00 0.21 -0.11 0.00 0.00 177.20 177.30 1rae s ASN 88 N -2.38 -0.63 -0.00 -1.12 3.84 -0.69 -4.66 114.94 109.29 1rae s ASN 88 Ca -0.01 -0.19 0.00 0.00 0.21 0.00 0.00 52.86 52.87 1rae s ASN 88 Cb 0.04 0.99 0.00 0.00 -0.55 0.00 0.00 41.25 41.72 1rae s ASN 88 CO 0.22 -0.08 0.00 -1.22 -2.79 0.00 0.00 177.10 173.23 1rae n TYR 89 N 4.28 -0.01 -3.53 0.43 4.01 -0.20 -4.78 117.16 117.36 1rae n TYR 89 Ca 0.07 0.00 -0.09 0.00 -0.16 0.00 0.00 57.90 57.72 1rae n TYR 89 Cb 0.60 -0.58 -0.02 0.00 -0.31 0.00 0.00 39.34 39.04 1rae n TYR 89 CO 0.00 0.00 0.00 -2.00 -0.46 0.00 0.00 176.86 174.40 1rae s GLU 90 N -0.11 1.13 -0.41 -0.72 2.56 -1.26 -4.99 118.70 114.90 1rae s GLU 90 Ca 0.00 -0.47 -0.39 0.00 0.00 0.00 0.00 54.97 54.11 1rae s GLU 90 Cb 0.00 0.49 -0.17 0.00 2.00 0.00 0.00 34.13 36.45 1rae s GLU 90 CO 0.00 -0.50 1.32 0.28 -0.56 0.00 0.00 175.26 175.80 1rae n VAL 91 N -0.34 0.00 -3.11 3.70 0.31 -1.26 -3.84 118.33 113.79 1rae n VAL 91 Ca -0.11 0.00 -0.20 0.00 -0.01 0.00 0.00 64.34 64.01 1rae n VAL 91 Cb 0.63 -0.41 -0.03 0.00 -0.91 0.00 0.00 33.84 33.11 1rae n VAL 91 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 1rae n VAL 92 N 3.31 0.71 0.00 2.52 3.14 -0.80 -4.97 118.33 122.23 1rae n VAL 92 Ca 0.26 -4.81 0.00 0.00 -2.96 0.00 0.00 64.34 56.83 1rae n VAL 92 Cb -0.05 -0.53 0.00 0.00 -1.06 0.00 0.00 33.84 32.20 1rae n VAL 92 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1rae n GLY 93 N 0.13 3.84 2.97 7.55 0.00 -1.26 -4.52 105.19 113.90 1rae n GLY 93 Ca 0.26 -1.17 -0.24 0.00 0.00 0.00 0.00 46.02 44.87 1rae n GLY 93 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rae s LYS 94 N -5.46 1.51 -0.02 1.61 2.20 -1.26 -0.45 119.74 117.88 1rae s LYS 94 Ca 0.00 -0.32 0.04 0.00 -0.36 0.00 0.00 55.97 55.33 1rae s LYS 94 Cb 0.00 -1.36 -0.01 0.00 -1.51 0.00 0.00 37.83 34.95 1rae s LYS 94 CO 0.00 -0.07 -0.14 -1.12 -0.36 0.00 0.00 175.35 173.66 1rae s SER 95 N 1.00 1.62 0.15 1.43 0.01 0.12 -4.94 113.70 113.09 1rae s SER 95 Ca -0.09 -0.25 0.03 0.00 1.31 0.00 0.00 55.95 56.95 1rae s SER 95 Cb -0.15 -0.24 -0.04 0.00 0.21 0.00 0.00 66.02 65.81 1rae s SER 95 CO -0.00 0.15 0.26 -0.60 0.41 0.00 0.00 173.24 173.47 1rae s ARG 96 N -0.22 3.37 0.12 12.44 6.06 -1.26 -0.59 118.95 138.87 1rae s ARG 96 Ca 0.03 -0.63 -0.30 0.00 -2.50 0.00 0.00 55.73 52.33 1rae s ARG 96 Cb -0.06 -2.93 -0.07 0.00 0.06 0.00 0.00 34.95 31.95 1rae s ARG 96 CO -0.00 0.52 1.20 -2.14 -2.50 0.00 0.00 175.30 172.38 1rae s PRO 97 N -3.20 4.46 -0.03 5.12 0.02 -1.26 -4.89 135.00 135.23 1rae s PRO 97 Ca 0.34 1.81 0.01 0.00 0.02 0.00 0.00 61.00 63.18 1rae s PRO 97 Cb -0.11 -3.30 -0.03 0.00 0.02 0.00 0.00 34.50 31.08 1rae s PRO 97 CO 0.28 -0.18 -0.00 -1.12 -0.33 0.00 0.00 177.00 175.65 1rae s SER 98 N 0.63 5.11 0.12 2.53 0.01 -1.26 -4.90 113.70 115.94 1rae s SER 98 Ca 0.56 0.03 -0.31 0.00 1.31 0.00 0.00 55.95 57.53 1rae s SER 98 Cb -0.31 -1.35 -0.11 0.00 0.21 0.00 0.00 66.02 64.46 1rae s SER 98 CO 0.32 0.31 1.84 -0.11 0.41 0.00 0.00 173.24 176.01 1rae n LEU 99 N 1.62 4.06 0.00 2.44 7.94 -1.26 -4.52 117.00 127.28 1rae n LEU 99 Ca -0.16 0.99 -0.07 0.00 -1.11 0.00 0.00 56.01 55.66 1rae n LEU 99 Cb 0.53 -1.55 0.04 0.00 0.53 0.00 0.00 43.42 42.98 1rae n LEU 99 CO 0.32 0.18 0.19 -0.81 -1.11 0.00 0.00 177.39 176.16 1rae n PRO 100 N 5.66 -0.16 0.09 1.96 -0.04 -1.26 -5.00 135.00 136.26 1rae n PRO 100 Ca 0.18 -0.50 -0.13 0.00 -0.04 0.00 0.00 63.50 63.00 1rae n PRO 100 Cb 0.37 -0.29 -0.13 0.00 -0.04 0.00 0.00 33.50 33.42 1rae n PRO 100 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1rae h GLU 101 N 0.00 0.20 -3.21 0.54 4.57 -1.93 -3.44 114.58 111.31 1rae h GLU 101 Ca -0.10 -0.33 -0.09 0.00 -1.18 0.00 0.00 59.36 57.66 1rae h GLU 101 Cb 0.28 0.12 -0.17 0.00 -0.16 0.00 0.00 28.75 28.82 1rae h GLU 101 CO 0.07 1.15 -0.21 0.50 -1.18 0.00 0.00 179.01 179.34 1rae s ARG 102 N -2.70 0.83 -0.17 1.92 3.52 -1.26 -3.02 118.95 118.07 1rae s ARG 102 Ca -0.03 -0.45 0.00 0.00 -0.13 0.00 0.00 55.73 55.12 1rae s ARG 102 Cb 0.08 0.36 0.04 0.00 -1.56 0.00 0.00 34.95 33.87 1rae s ARG 102 CO 0.86 -0.27 -0.09 0.42 -0.81 0.00 0.00 175.30 175.41 1rae s ILE 103 N -2.48 1.40 0.26 4.11 1.01 -0.73 -4.96 121.20 119.82 1rae s ILE 103 Ca -0.05 -0.76 0.07 0.00 0.00 0.00 0.00 60.65 59.91 1rae s ILE 103 Cb -0.01 -1.48 -0.03 0.00 0.01 0.00 0.00 42.46 40.95 1rae s ILE 103 CO -0.03 0.23 0.26 -1.81 0.00 0.00 0.00 174.94 173.59 1rae s ASP 104 N 1.52 5.72 0.00 3.58 1.01 -1.26 -1.50 116.67 125.74 1rae s ASP 104 Ca 0.01 -0.19 0.00 0.00 0.71 0.00 0.00 52.55 53.08 1rae s ASP 104 Cb -0.15 -1.47 0.00 0.00 1.01 0.00 0.00 42.92 42.32 1rae s ASP 104 CO -0.08 -0.10 0.00 0.59 0.21 0.00 0.00 175.17 175.79 1rae n ASN 105 N -1.28 0.00 -4.71 0.27 3.02 0.14 -4.75 115.26 107.95 1rae n ASN 105 Ca -0.07 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.09 1rae n ASN 105 Cb 0.58 0.00 -0.06 0.00 -0.61 0.00 0.00 39.78 39.69 1rae n ASN 105 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1rae s VAL 106 N 0.00 5.13 0.00 2.41 1.01 -1.26 -4.44 120.40 123.25 1rae s VAL 106 Ca 0.00 1.08 0.00 0.00 0.00 0.00 0.00 61.98 63.06 1rae s VAL 106 Cb 0.00 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.50 1rae s VAL 106 CO 0.00 0.27 0.00 0.18 0.00 0.00 0.00 175.10 175.55 1rae n LEU 107 N 3.98 0.00 -3.91 3.92 4.77 -1.26 -4.93 117.00 119.56 1rae n LEU 107 Ca -0.05 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.80 1rae n LEU 107 Cb 0.51 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.46 1rae n LEU 107 CO 0.44 0.00 -0.37 -0.69 -1.33 0.00 0.00 177.39 175.44 1rae s VAL 108 N -2.44 0.14 -0.15 4.08 1.01 -1.26 -4.77 120.40 117.01 1rae s VAL 108 Ca 0.00 -0.18 -0.29 0.00 0.00 0.00 0.00 61.98 61.50 1rae s VAL 108 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 36.38 36.21 1rae s VAL 108 CO 0.00 -0.03 1.51 0.00 0.00 0.00 0.00 175.10 176.58 1rae h PRO 110 N 9.47 0.00 -6.34 0.00 0.11 -1.90 -3.41 132.00 129.92 1rae h PRO 110 Ca -0.33 0.00 -0.55 0.00 0.11 0.00 0.00 66.00 65.23 1rae h PRO 110 Cb 1.14 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.21 1rae h PRO 110 CO 0.98 0.00 1.17 1.21 -0.21 0.00 0.00 178.00 181.14 1rae s ASN 111 N -5.02 5.99 0.49 -2.05 2.47 -1.26 -4.88 114.94 110.68 1rae s ASN 111 Ca -0.04 0.62 0.25 0.00 0.42 0.00 0.00 52.86 54.10 1rae s ASN 111 Cb 0.18 -2.54 1.26 0.00 -1.45 0.00 0.00 41.25 38.71 1rae s ASN 111 CO 0.64 -1.75 1.99 0.77 -3.72 0.00 0.00 177.10 175.03 1rae h SER 112 N 11.96 0.00 -0.05 -4.21 4.64 -2.04 -1.62 113.55 122.23 1rae h SER 112 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 1rae h SER 112 Cb 1.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1rae h SER 112 CO 1.13 0.17 0.00 -3.20 -0.87 0.00 0.00 176.83 174.06 1rae n ASN 113 N -3.63 0.82 -4.74 4.97 5.15 -1.26 -4.87 115.26 111.70 1rae n ASN 113 Ca -0.01 -1.44 -0.41 0.00 -0.60 0.00 0.00 54.58 52.11 1rae n ASN 113 Cb 0.30 -0.03 -0.03 0.00 -0.53 0.00 0.00 39.78 39.48 1rae n ASN 113 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1rae h ILE 115 N 3.63 0.30 0.00 0.00 6.09 -1.89 -3.14 117.51 122.50 1rae h ILE 115 Ca -0.45 -0.37 0.00 0.00 -1.37 0.00 0.00 64.86 62.67 1rae h ILE 115 Cb 1.21 1.28 0.00 0.00 0.47 0.00 0.00 36.82 39.78 1rae h ILE 115 CO 0.74 0.06 0.19 -1.54 -3.07 0.00 0.00 178.15 174.52 1rae n SER 116 N -3.39 0.44 0.09 2.19 3.41 -1.26 -2.68 113.62 112.41 1rae n SER 116 Ca -0.02 0.64 -0.18 0.00 -0.26 0.00 0.00 58.87 59.06 1rae n SER 116 Cb 0.20 -0.64 -0.10 0.00 -0.26 0.00 0.00 64.21 63.41 1rae n SER 116 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 175.04 175.33 1rae h HIS 117 N 0.00 0.76 -0.01 7.33 3.86 -1.90 -3.35 115.15 121.84 1rae h HIS 117 Ca 0.00 -0.47 0.00 0.00 -1.16 0.00 0.00 60.37 58.74 1rae h HIS 117 Cb 0.38 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 28.78 1rae h HIS 117 CO 0.00 1.32 -0.58 0.00 0.86 0.00 0.00 177.93 179.53 1rae n ALA 118 N -2.60 3.78 -2.52 2.45 0.00 -1.09 -5.00 120.51 115.53 1rae n ALA 118 Ca -0.10 -0.50 -0.27 0.00 0.00 0.00 0.00 53.44 52.56 1rae n ALA 118 Cb 0.95 -0.95 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1rae n ALA 118 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1rae s GLU 119 N -2.76 1.88 -0.59 0.00 0.41 -1.24 -5.03 118.70 111.37 1rae s GLU 119 Ca 0.15 -1.31 -0.05 0.00 -0.41 0.00 0.00 54.97 53.35 1rae s GLU 119 Cb 0.18 -2.08 -0.04 0.00 -1.78 0.00 0.00 34.13 30.40 1rae s GLU 119 CO 0.67 0.44 1.73 -0.35 -0.49 0.00 0.00 175.26 177.26 1rae n PRO 120 N 0.24 1.34 -4.26 0.39 -0.04 -1.26 -4.81 135.00 126.60 1rae n PRO 120 Ca -0.12 -1.15 -0.22 0.00 -0.04 0.00 0.00 63.50 61.97 1rae n PRO 120 Cb 0.55 -2.32 -0.12 0.00 -0.04 0.00 0.00 33.50 31.57 1rae n PRO 120 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1rae s VAL 121 N 4.06 1.54 -0.17 0.52 0.11 -1.26 -5.10 120.40 120.10 1rae s VAL 121 Ca 0.28 -1.55 -0.14 0.00 -2.93 0.00 0.00 61.98 57.64 1rae s VAL 121 Cb 0.07 -1.47 -0.04 0.00 -1.53 0.00 0.00 36.38 33.41 1rae s VAL 121 CO -0.01 -0.17 0.31 -0.44 -3.33 0.00 0.00 175.10 171.47 1rae s SER 122 N -2.01 6.42 0.76 3.54 0.01 -1.26 -5.04 113.70 116.12 1rae s SER 122 Ca 0.06 0.49 -0.13 0.00 1.31 0.00 0.00 55.95 57.67 1rae s SER 122 Cb -0.09 -2.19 0.06 0.00 0.21 0.00 0.00 66.02 64.01 1rae s SER 122 CO 0.04 0.05 1.17 -0.94 0.41 0.00 0.00 173.24 173.97 1rae s SER 123 N 0.66 4.08 -0.19 2.44 1.04 -1.26 -4.74 113.70 115.73 1rae s SER 123 Ca 0.17 2.21 -0.15 0.00 0.48 0.00 0.00 55.95 58.66 1rae s SER 123 Cb -0.13 -2.57 0.05 0.00 0.10 0.00 0.00 66.02 63.47 1rae s SER 123 CO 0.05 -2.33 0.49 -0.55 0.98 0.00 0.00 173.24 171.88 1rae s SER 124 N -2.41 -0.56 -0.00 7.02 0.15 -1.26 -0.68 113.70 115.96 1rae s SER 124 Ca 0.70 1.02 0.02 0.00 0.70 0.00 0.00 55.95 58.39 1rae s SER 124 Cb -0.25 0.98 -0.01 0.00 -1.71 0.00 0.00 66.02 65.03 1rae s SER 124 CO 0.49 -0.18 -0.06 -0.36 1.20 0.00 0.00 173.24 174.32 1rae s PHE 125 N 0.74 0.52 -0.07 3.44 0.40 -0.56 -1.81 117.98 120.63 1rae s PHE 125 Ca -0.04 -0.11 -0.18 0.00 -0.60 0.00 0.00 56.93 56.00 1rae s PHE 125 Cb -0.05 -0.33 -0.05 0.00 0.51 0.00 0.00 43.02 43.10 1rae s PHE 125 CO -0.05 -0.01 0.48 0.00 0.70 0.00 0.00 175.22 176.33 1rae s ALA 126 N -0.19 3.52 -0.17 5.36 0.00 0.00 -1.77 121.76 128.52 1rae s ALA 126 Ca 0.02 -0.16 -0.10 0.00 0.00 0.00 0.00 51.96 51.71 1rae s ALA 126 Cb -0.03 -2.61 -0.05 0.00 0.00 0.00 0.00 23.12 20.44 1rae s ALA 126 CO -0.00 0.13 0.17 0.08 0.00 0.00 0.00 175.76 176.13 1rae s VAL 127 N 0.13 5.41 -0.25 0.00 1.01 -1.17 -0.81 120.40 124.71 1rae s VAL 127 Ca 0.26 0.27 -0.05 0.00 0.00 0.00 0.00 61.98 62.46 1rae s VAL 127 Cb -0.16 -3.49 0.13 0.00 0.00 0.00 0.00 36.38 32.87 1rae s VAL 127 CO 0.12 0.48 0.49 -0.60 0.00 0.00 0.00 175.10 175.59 1rae s ARG 128 N -0.02 0.43 -0.70 2.72 3.52 -0.30 -4.92 118.95 119.67 1rae s ARG 128 Ca 0.12 0.98 -0.27 0.00 -0.13 0.00 0.00 55.73 56.43 1rae s ARG 128 Cb -0.12 0.27 0.03 0.00 -1.56 0.00 0.00 34.95 33.58 1rae s ARG 128 CO 0.01 -0.43 1.22 0.21 -0.81 0.00 0.00 175.30 175.51 1rae s LYS 129 N 2.70 3.24 -0.78 5.12 2.20 -1.26 0.07 119.74 131.02 1rae s LYS 129 Ca 0.06 -0.22 -0.16 0.00 -0.36 0.00 0.00 55.97 55.29 1rae s LYS 129 Cb -0.14 -4.15 0.17 0.00 -1.51 0.00 0.00 37.83 32.20 1rae s LYS 129 CO -0.17 -2.02 0.82 0.50 -0.36 0.00 0.00 175.35 174.13 1rae s ARG 130 N 5.38 3.45 -0.49 4.03 6.06 0.22 -4.89 118.95 132.71 1rae s ARG 130 Ca 0.35 -2.02 -0.24 0.00 -2.50 0.00 0.00 55.73 51.31 1rae s ARG 130 Cb -0.09 -4.51 -0.13 0.00 0.06 0.00 0.00 34.95 30.28 1rae s ARG 130 CO 0.16 -1.46 1.57 0.00 -2.50 0.00 0.00 175.30 173.08 1rae n ALA 131 N 5.13 0.17 0.00 6.12 0.00 -1.26 -0.13 120.51 130.53 1rae n ALA 131 Ca 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1rae n ALA 131 Cb 0.46 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.50 1rae n ALA 131 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1rae n ASN 132 N 5.86 0.00 -3.72 0.00 4.05 -1.26 -5.09 115.26 115.09 1rae n ASN 132 Ca 0.39 0.00 -0.19 0.00 0.45 0.00 0.00 54.58 55.24 1rae n ASN 132 Cb -0.00 0.00 -0.02 0.00 1.23 0.00 0.00 39.78 40.98 1rae n ASN 132 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 177.26 173.31 1rae n ASP 133 N 0.00 2.56 -3.96 1.20 5.75 0.81 -5.13 116.55 117.79 1rae n ASP 133 Ca 0.00 -2.31 -0.29 0.00 -0.01 0.00 0.00 54.79 52.18 1rae n ASP 133 Cb 0.00 0.12 -0.17 0.00 -1.03 0.00 0.00 41.12 40.04 1rae n ASP 133 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1rae s ILE 134 N -1.97 1.30 0.11 2.12 1.01 -1.26 0.72 121.20 123.23 1rae s ILE 134 Ca 0.08 -0.52 -0.10 0.00 0.00 0.00 0.00 60.65 60.11 1rae s ILE 134 Cb -0.01 -1.30 -0.06 0.00 0.01 0.00 0.00 42.46 41.11 1rae s ILE 134 CO 0.05 0.36 0.44 0.00 0.00 0.00 0.00 174.94 175.79 1rae s ALA 135 N 1.59 3.69 -0.12 9.38 0.00 0.11 -0.04 121.76 136.37 1rae s ALA 135 Ca 0.04 -0.34 -0.00 0.00 0.00 0.00 0.00 51.96 51.66 1rae s ALA 135 Cb -0.13 -2.32 0.02 0.00 0.00 0.00 0.00 23.12 20.69 1rae s ALA 135 CO -0.09 0.55 -0.10 -0.51 0.00 0.00 0.00 175.76 175.61 1rae s LEU 136 N -2.06 1.34 -0.19 0.00 1.43 -0.51 -1.15 118.68 117.52 1rae s LEU 136 Ca 0.36 -0.36 -0.07 0.00 -1.03 0.00 0.00 54.13 53.03 1rae s LEU 136 Cb -0.14 -0.94 -0.04 0.00 0.03 0.00 0.00 46.19 45.11 1rae s LEU 136 CO 0.19 -0.10 0.06 -0.75 0.23 0.00 0.00 176.35 175.98 1rae s LYS 137 N 1.62 3.89 0.31 1.70 2.20 0.01 -1.19 119.74 128.28 1rae s LYS 137 Ca 0.05 -0.38 -0.29 0.00 -0.36 0.00 0.00 55.97 54.98 1rae s LYS 137 Cb -0.13 -3.21 -0.10 0.00 -1.51 0.00 0.00 37.83 32.88 1rae s LYS 137 CO -0.09 0.18 1.24 0.00 -0.36 0.00 0.00 175.35 176.32 1rae h LYS 139 N 3.59 1.02 0.00 0.00 3.64 -1.71 -1.79 116.57 121.31 1rae h LYS 139 Ca -0.48 -0.19 -0.01 0.00 -1.27 0.00 0.00 60.65 58.70 1rae h LYS 139 Cb 1.22 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.88 1rae h LYS 139 CO 0.66 0.86 -0.48 1.88 -2.27 0.00 0.00 179.45 180.10 1rae h TYR 140 N 0.99 0.00 0.00 1.91 0.05 -1.92 -3.39 116.97 114.61 1rae h TYR 140 Ca 0.22 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.00 1rae h TYR 140 Cb 0.25 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.99 1rae h TYR 140 CO 0.02 0.06 -0.17 0.00 -1.05 0.00 0.00 178.16 177.01 1rae n GLU 142 N -1.76 -1.55 -3.48 0.00 1.02 -0.67 -4.98 120.64 109.20 1rae n GLU 142 Ca 0.06 1.14 -0.35 0.00 -0.02 0.00 0.00 57.16 57.99 1rae n GLU 142 Cb 0.37 -5.64 -0.06 0.00 -0.02 0.00 0.00 31.44 26.09 1rae n GLU 142 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1rae s LYS 143 N -4.30 3.84 -0.20 3.49 3.01 -1.26 -4.77 119.74 119.55 1rae s LYS 143 Ca 0.00 0.30 -0.05 0.00 -1.01 0.00 0.00 55.97 55.21 1rae s LYS 143 Cb 0.00 -2.94 -0.02 0.00 -1.01 0.00 0.00 37.83 33.85 1rae s LYS 143 CO 0.00 0.51 0.00 -2.00 0.51 0.00 0.00 175.35 174.37 1rae s GLU 144 N -2.01 3.63 0.11 1.68 2.12 -1.26 -1.39 118.70 121.58 1rae s GLU 144 Ca 0.36 -0.51 0.04 0.00 0.36 0.00 0.00 54.97 55.22 1rae s GLU 144 Cb -0.14 -3.08 -0.04 0.00 0.26 0.00 0.00 34.13 31.13 1rae s GLU 144 CO 0.19 0.02 -0.10 -0.06 -0.54 0.00 0.00 175.26 174.77 1rae s PHE 145 N 0.97 1.12 0.34 5.30 0.08 -0.33 -4.91 117.98 120.55 1rae s PHE 145 Ca 0.02 -0.68 -0.29 0.00 0.12 0.00 0.00 56.93 56.10 1rae s PHE 145 Cb -0.14 -0.60 -0.11 0.00 -0.57 0.00 0.00 43.02 41.60 1rae s PHE 145 CO 0.02 0.02 1.38 0.45 -0.10 0.00 0.00 175.22 176.99 1rae s SER 146 N -2.62 6.62 0.60 1.36 0.15 -1.26 -1.43 113.70 117.11 1rae s SER 146 Ca 0.08 2.81 0.32 0.00 0.70 0.00 0.00 55.95 59.86 1rae s SER 146 Cb -0.02 -2.65 1.90 0.00 -1.71 0.00 0.00 66.02 63.54 1rae s SER 146 CO 0.00 -0.66 2.27 1.12 1.20 0.00 0.00 173.24 177.17 1rae h HIS 147 N 3.44 0.00 -0.62 3.44 2.07 -0.80 0.24 115.15 122.92 1rae h HIS 147 Ca -0.49 0.00 -0.08 0.00 -2.85 0.00 0.00 60.37 56.95 1rae h HIS 147 Cb 1.23 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 31.18 1rae h HIS 147 CO 0.55 0.00 0.07 -0.91 -3.07 0.00 0.00 177.93 174.57 1rae h ASN 148 N 0.00 0.99 -0.14 3.10 2.35 -1.89 0.69 115.58 120.68 1rae h ASN 148 Ca -0.00 -0.25 -0.06 0.00 -0.55 0.00 0.00 56.30 55.45 1rae h ASN 148 Cb 0.01 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.10 1rae h ASN 148 CO 0.00 1.01 -0.08 0.58 -1.65 0.00 0.00 177.43 177.29 1rae h VAL 149 N 0.96 1.21 0.12 2.81 2.07 -0.87 -2.26 116.25 120.29 1rae h VAL 149 Ca 0.19 -0.88 -0.24 0.00 0.82 0.00 0.00 66.70 66.59 1rae h VAL 149 Cb 0.46 1.08 0.02 0.00 -1.52 0.00 0.00 31.29 31.34 1rae h VAL 149 CO 0.02 0.29 -1.00 0.58 0.02 0.00 0.00 177.57 177.47 1rae h VAL 150 N 0.43 1.38 0.00 2.57 2.07 -1.01 -1.65 116.25 120.05 1rae h VAL 150 Ca 0.09 -2.43 0.00 0.00 0.82 0.00 0.00 66.70 65.18 1rae h VAL 150 Cb 0.41 2.88 0.00 0.00 -1.52 0.00 0.00 31.29 33.05 1rae h VAL 150 CO 0.02 0.72 0.00 0.18 0.02 0.00 0.00 177.57 178.51 1rae n LEU 151 N -3.98 0.00 -0.00 2.57 4.77 0.13 -2.43 117.00 118.05 1rae n LEU 151 Ca -0.13 0.48 -0.00 0.00 -0.03 0.00 0.00 56.01 56.32 1rae n LEU 151 Cb 0.88 -0.48 -0.00 0.00 -2.33 0.00 0.00 43.42 41.50 1rae n LEU 151 CO 0.53 -0.21 -0.00 0.00 -1.33 0.00 0.00 177.39 176.38 1rae h ALA 152 N 2.58 0.00 0.00 -1.18 0.00 -1.37 -3.50 119.26 115.80 1rae h ALA 152 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1rae h ALA 152 Cb 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1rae h ALA 152 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 179.25 177.54