#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 0.00 -0.03 3.17 -1.32 -1.26 -5.08 115.64 111.12 1rae s THR 2 Ca 0.00 0.00 -0.00 0.00 -1.21 0.00 0.00 61.69 60.48 1rae s THR 2 Cb 0.00 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 69.98 1rae s THR 2 CO 0.00 0.00 0.44 0.00 -2.21 0.00 0.00 174.62 172.85 1rae n HIS 3 N 2.51 0.00 0.00 9.09 -0.00 -1.26 -4.54 115.22 121.02 1rae n HIS 3 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.58 1rae n HIS 3 Cb 0.57 -0.20 0.00 0.00 -0.00 0.00 0.00 29.99 30.35 1rae n HIS 3 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 1rae n ASP 4 N 1.84 0.00 -0.44 4.39 9.92 -1.26 -4.61 116.55 126.39 1rae n ASP 4 Ca 0.02 0.33 0.06 0.00 -0.53 0.00 0.00 54.79 54.67 1rae n ASP 4 Cb 0.19 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 40.65 1rae n ASP 4 CO 0.00 0.00 0.00 -0.46 0.13 0.00 0.00 177.20 176.87 1rae n ASN 5 N -0.57 -2.64 0.00 -2.24 0.23 -1.26 -2.40 115.26 106.38 1rae n ASN 5 Ca 0.00 0.32 0.00 0.00 -0.53 0.00 0.00 54.58 54.37 1rae n ASN 5 Cb 0.00 -1.42 0.00 0.00 -2.08 0.00 0.00 39.78 36.28 1rae n ASN 5 CO 0.00 0.00 0.00 2.29 -0.93 0.00 0.00 177.26 178.62 1rae n LYS 6 N -3.05 0.92 -0.21 -3.83 2.85 -1.26 -3.75 118.16 109.84 1rae n LYS 6 Ca -0.01 0.00 0.19 0.00 -1.05 0.00 0.00 58.31 57.44 1rae n LYS 6 Cb 0.20 -0.93 0.54 0.00 -0.65 0.00 0.00 35.03 34.20 1rae n LYS 6 CO 0.00 0.00 0.00 1.37 -0.05 0.00 0.00 177.40 178.72 1rae h LEU 7 N 0.00 0.35 -5.95 -5.58 -0.00 -1.99 -3.16 115.31 98.98 1rae h LEU 7 Ca 0.00 0.03 -0.25 0.00 -0.00 0.00 0.00 57.88 57.66 1rae h LEU 7 Cb 0.00 -0.03 -0.25 0.00 -0.00 0.00 0.00 40.66 40.38 1rae h LEU 7 CO 0.00 0.15 -0.60 0.00 -0.00 0.00 0.00 178.44 177.98 1rae s GLN 8 N -5.36 0.82 0.72 0.17 1.03 -1.26 -4.09 119.66 111.69 1rae s GLN 8 Ca -0.08 -0.87 -0.16 0.00 0.04 0.00 0.00 55.36 54.29 1rae s GLN 8 Cb 0.22 -0.40 0.00 0.00 0.03 0.00 0.00 33.01 32.86 1rae s GLN 8 CO 0.78 -1.25 0.93 0.28 -2.54 0.00 0.00 175.29 173.49 1rae n VAL 9 N 3.84 2.74 -4.31 3.63 0.31 -1.20 -4.78 118.33 118.56 1rae n VAL 9 Ca 0.15 -0.38 -0.23 0.00 -0.01 0.00 0.00 64.34 63.87 1rae n VAL 9 Cb 0.51 -1.07 -0.08 0.00 -0.91 0.00 0.00 33.84 32.30 1rae n VAL 9 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 1rae s GLU 10 N -3.27 2.17 0.00 5.55 2.02 -1.01 -4.96 118.70 119.20 1rae s GLU 10 Ca 0.73 -1.54 0.00 0.00 0.02 0.00 0.00 54.97 54.18 1rae s GLU 10 Cb -0.35 -2.06 0.00 0.00 0.10 0.00 0.00 34.13 31.82 1rae s GLU 10 CO 0.51 0.30 0.00 0.00 0.02 0.00 0.00 175.26 176.09 1rae n ALA 11 N -0.88 -0.13 -2.61 5.21 0.00 -1.26 -4.60 120.51 116.23 1rae n ALA 11 Ca -0.06 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.12 1rae n ALA 11 Cb 0.60 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.02 1rae n ALA 11 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1rae s ILE 12 N 0.00 5.08 -0.42 0.00 -4.36 -1.26 -4.31 121.20 115.93 1rae s ILE 12 Ca 0.00 -0.20 -0.17 0.00 -0.26 0.00 0.00 60.65 60.02 1rae s ILE 12 Cb 0.00 -3.78 0.02 0.00 1.25 0.00 0.00 42.46 39.95 1rae s ILE 12 CO 0.00 -0.39 0.43 -0.75 0.24 0.00 0.00 174.94 174.47 1rae s LYS 13 N -3.80 3.09 0.32 0.37 2.20 -1.26 -4.30 119.74 116.36 1rae s LYS 13 Ca 0.42 -0.77 0.00 0.00 -0.36 0.00 0.00 55.97 55.26 1rae s LYS 13 Cb -0.10 -3.97 0.00 0.00 -1.51 0.00 0.00 37.83 32.25 1rae s LYS 13 CO 0.32 -0.85 0.00 -2.13 -0.36 0.00 0.00 175.35 172.33 1rae n ARG 14 N 5.59 -3.77 -1.83 4.03 0.63 -1.26 -4.45 116.66 115.60 1rae n ARG 14 Ca -0.07 2.74 0.00 0.00 -0.92 0.00 0.00 57.85 59.60 1rae n ARG 14 Cb 0.47 -3.19 0.00 0.00 0.45 0.00 0.00 32.46 30.20 1rae n ARG 14 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1rae n GLY 15 N 0.14 0.00 3.51 5.14 0.00 -0.82 -0.72 105.19 112.44 1rae n GLY 15 Ca 0.00 -1.58 -0.31 0.00 0.00 0.00 0.00 46.02 44.13 1rae n GLY 15 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1rae s THR 16 N -2.59 3.08 -0.14 2.61 2.01 0.50 -1.78 115.64 119.33 1rae s THR 16 Ca 0.00 -1.09 -0.01 0.00 0.31 0.00 0.00 61.69 60.90 1rae s THR 16 Cb 0.00 -2.33 0.03 0.00 0.01 0.00 0.00 72.50 70.21 1rae s THR 16 CO 0.00 0.32 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.50 1rae s VAL 17 N -0.98 1.04 -0.35 3.82 1.01 -0.27 -0.36 120.40 124.31 1rae s VAL 17 Ca 0.16 -0.43 -0.12 0.00 0.00 0.00 0.00 61.98 61.59 1rae s VAL 17 Cb -0.11 -1.14 -0.00 0.00 0.00 0.00 0.00 36.38 35.13 1rae s VAL 17 CO 0.07 0.25 0.22 -0.63 0.00 0.00 0.00 175.10 175.01 1rae s ILE 18 N 1.68 4.98 0.29 2.22 1.01 -0.66 -0.47 121.20 130.25 1rae s ILE 18 Ca 0.03 -0.45 0.11 0.00 0.00 0.00 0.00 60.65 60.34 1rae s ILE 18 Cb -0.14 -3.62 -0.05 0.00 0.01 0.00 0.00 42.46 38.66 1rae s ILE 18 CO -0.08 -0.07 -0.16 -0.62 0.00 0.00 0.00 174.94 174.01 1rae s ASP 19 N 1.66 3.48 -1.06 3.58 2.15 -0.76 -1.99 116.67 123.72 1rae s ASP 19 Ca 0.05 -1.08 -0.01 0.00 0.43 0.00 0.00 52.55 51.94 1rae s ASP 19 Cb -0.18 -0.29 0.00 0.00 -0.30 0.00 0.00 42.92 42.15 1rae s ASP 19 CO 0.09 -0.06 0.89 1.41 -0.17 0.00 0.00 175.17 177.32 1rae n HIS 20 N -0.64 -1.98 -2.88 -5.34 8.25 -1.23 -0.96 115.22 110.44 1rae n HIS 20 Ca -0.05 0.83 -0.41 0.00 -0.26 0.00 0.00 57.72 57.83 1rae n HIS 20 Cb 0.61 -4.67 -0.04 0.00 1.12 0.00 0.00 29.99 27.01 1rae n HIS 20 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1rae s ILE 21 N -3.31 4.92 0.00 1.59 1.01 -1.12 -2.90 121.20 121.39 1rae s ILE 21 Ca 0.07 1.76 0.00 0.00 0.00 0.00 0.00 60.65 62.48 1rae s ILE 21 Cb -0.03 -4.18 0.00 0.00 0.01 0.00 0.00 42.46 38.26 1rae s ILE 21 CO 0.63 0.22 0.23 -2.65 0.00 0.00 0.00 174.94 173.38 1rae n PRO 22 N 3.71 0.00 0.00 2.79 -0.01 -1.26 -1.20 135.00 139.03 1rae n PRO 22 Ca 0.02 0.23 0.00 0.00 -0.01 0.00 0.00 63.50 63.74 1rae n PRO 22 Cb 0.51 -0.49 0.00 0.00 -0.01 0.00 0.00 33.50 33.51 1rae n PRO 22 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1rae n ALA 23 N -0.86 0.00 -0.54 3.55 0.00 -1.26 -4.27 120.51 117.13 1rae n ALA 23 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1rae n ALA 23 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 -0.15 0.00 0.11 0.00 1.13 -1.26 -4.76 117.38 112.44 1rae n GLN 24 Ca 0.00 0.00 0.10 0.00 -1.94 0.00 0.00 57.00 55.16 1rae n GLN 24 Cb 0.00 -4.18 0.00 0.00 0.11 0.00 0.00 30.24 26.17 1rae n GLN 24 CO 0.00 0.00 0.00 0.82 -1.44 0.00 0.00 177.06 176.44 1rae h ILE 25 N 0.00 0.05 0.67 5.09 5.03 -1.91 -3.36 117.51 123.07 1rae h ILE 25 Ca 0.00 -1.10 -0.03 0.00 -0.12 0.00 0.00 64.86 63.61 1rae h ILE 25 Cb 0.00 1.58 -0.01 0.00 -3.03 0.00 0.00 36.82 35.37 1rae h ILE 25 CO 0.00 0.03 -0.42 1.23 -0.68 0.00 0.00 178.15 178.31 1rae h GLY 26 N 3.97 -1.13 1.25 5.37 0.00 -1.91 0.24 103.07 110.86 1rae h GLY 26 Ca -0.01 0.47 0.02 0.00 0.00 0.00 0.00 47.33 47.81 1rae h GLY 26 CO 0.00 -0.39 0.45 -2.75 0.00 0.00 0.00 176.54 173.86 1rae h PHE 27 N -1.03 0.82 -0.61 5.60 3.57 -1.99 -0.61 116.94 122.69 1rae h PHE 27 Ca -0.08 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.51 1rae h PHE 27 Cb 0.83 -0.28 -0.06 0.00 2.79 0.00 0.00 35.95 39.23 1rae h PHE 27 CO -0.11 0.49 0.28 -0.22 -2.23 0.00 0.00 178.31 176.53 1rae h LYS 28 N 0.86 0.50 -0.37 1.11 1.63 -1.48 -0.42 116.57 118.40 1rae h LYS 28 Ca 0.27 -0.03 -0.05 0.00 -0.85 0.00 0.00 60.65 59.99 1rae h LYS 28 Cb 0.00 -0.11 -0.01 0.00 -0.60 0.00 0.00 32.23 31.51 1rae h LYS 28 CO -0.07 0.33 0.03 -0.07 -3.45 0.00 0.00 179.45 176.22 1rae h LEU 29 N 0.52 0.62 -0.67 5.20 3.38 0.27 -0.03 115.31 124.60 1rae h LEU 29 Ca 0.29 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.99 1rae h LEU 29 Cb 0.27 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.82 1rae h LEU 29 CO -0.24 0.75 0.44 -0.07 0.09 0.00 0.00 178.44 179.41 1rae h LEU 30 N 0.46 0.75 0.61 1.67 -0.00 -0.61 -1.93 115.31 116.26 1rae h LEU 30 Ca 0.11 -0.01 -0.03 0.00 -0.00 0.00 0.00 57.88 57.94 1rae h LEU 30 Cb 0.41 -0.18 0.01 0.00 -0.00 0.00 0.00 40.66 40.90 1rae h LEU 30 CO 0.01 0.54 -0.29 0.28 -0.00 0.00 0.00 178.44 178.98 1rae h SER 31 N 0.89 -0.69 -0.82 -0.43 0.02 -0.78 -3.04 113.55 108.71 1rae h SER 31 Ca 0.25 0.02 0.07 0.00 -0.84 0.00 0.00 61.79 61.29 1rae h SER 31 Cb -0.07 0.18 -0.06 0.00 0.14 0.00 0.00 62.40 62.58 1rae h SER 31 CO -0.07 -0.48 0.49 -0.07 -1.14 0.00 0.00 176.83 175.56 1rae h LEU 32 N -0.84 0.75 -3.50 5.07 4.07 -0.95 -2.94 115.31 116.98 1rae h LEU 32 Ca -0.08 0.02 -0.06 0.00 0.08 0.00 0.00 57.88 57.84 1rae h LEU 32 Cb 0.62 -0.13 -0.04 0.00 1.08 0.00 0.00 40.66 42.20 1rae h LEU 32 CO 0.14 0.47 0.06 0.49 -1.08 0.00 0.00 178.44 178.52 1rae n PHE 33 N -4.67 1.76 -3.80 1.13 3.72 -0.73 -4.94 117.46 109.92 1rae n PHE 33 Ca 0.12 -0.94 -0.23 0.00 -0.05 0.00 0.00 57.45 56.34 1rae n PHE 33 Cb 0.19 -0.49 -0.07 0.00 -0.94 0.00 0.00 39.48 38.17 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 -0.03 -0.94 0.00 -1.08 4.76 -1.11 -4.79 118.16 114.96 1rae n LYS 34 Ca 0.29 0.07 0.08 0.00 -2.87 0.00 0.00 58.31 55.88 1rae n LYS 34 Cb 1.14 -2.66 0.38 0.00 -1.84 0.00 0.00 35.03 32.05 1rae n LYS 34 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1rae n LEU 35 N -3.54 0.00 0.12 -0.35 4.77 -1.17 -3.04 117.00 113.79 1rae n LEU 35 Ca -0.21 0.40 0.12 0.00 -0.03 0.00 0.00 56.01 56.29 1rae n LEU 35 Cb 0.49 -0.40 0.06 0.00 -2.33 0.00 0.00 43.42 41.24 1rae n LEU 35 CO 0.62 -0.18 0.24 0.71 -1.33 0.00 0.00 177.39 177.45 1rae h THR 36 N 0.00 0.00 -0.71 -5.08 1.35 -1.87 -3.40 112.91 103.20 1rae h THR 36 Ca 0.00 -0.91 -0.72 0.00 -0.55 0.00 0.00 66.41 64.23 1rae h THR 36 Cb 0.22 1.52 -0.07 0.00 -1.73 0.00 0.00 68.15 68.10 1rae h THR 36 CO 0.00 0.00 2.93 -0.62 -0.25 0.00 0.00 175.52 177.58 1rae n GLU 37 N -2.66 4.13 -4.09 4.72 4.71 -1.17 -4.83 120.64 121.45 1rae n GLU 37 Ca 0.01 -2.99 -0.10 0.00 -0.01 0.00 0.00 57.16 54.08 1rae n GLU 37 Cb 0.53 -2.74 -0.11 0.00 -1.01 0.00 0.00 31.44 28.11 1rae n GLU 37 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1rae s THR 38 N 0.33 0.41 -2.57 2.62 2.01 -1.26 -5.01 115.64 112.18 1rae s THR 38 Ca 0.58 -1.51 0.25 0.00 0.31 0.00 0.00 61.69 61.33 1rae s THR 38 Cb 0.17 -1.12 0.44 0.00 0.01 0.00 0.00 72.50 72.01 1rae s THR 38 CO -0.07 -0.72 1.57 0.47 -0.69 0.00 0.00 174.62 175.17 1rae n ASP 39 N 0.66 2.02 -4.77 3.53 8.00 -1.26 -4.97 116.55 119.76 1rae n ASP 39 Ca -0.17 -1.69 -0.32 0.00 0.71 0.00 0.00 54.79 53.32 1rae n ASP 39 Cb 0.58 -0.04 0.07 0.00 -0.02 0.00 0.00 41.12 41.72 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 -1.92 2.49 0.03 -1.24 1.11 -1.26 -4.96 119.66 113.91 1rae s GLN 40 Ca 0.35 1.23 -0.30 0.00 0.01 0.00 0.00 55.36 56.64 1rae s GLN 40 Cb 0.20 -1.92 -0.05 0.00 -1.01 0.00 0.00 33.01 30.23 1rae s GLN 40 CO 0.31 -1.47 1.25 1.03 0.01 0.00 0.00 175.29 176.42 1rae s ARG 41 N -4.63 4.38 -0.07 2.91 0.52 -1.26 -4.93 118.95 115.86 1rae s ARG 41 Ca 0.63 1.80 0.03 0.00 -0.52 0.00 0.00 55.73 57.68 1rae s ARG 41 Cb -0.18 -3.43 -0.02 0.00 0.52 0.00 0.00 34.95 31.84 1rae s ARG 41 CO 0.51 -0.37 -0.16 0.42 0.02 0.00 0.00 175.30 175.71 1rae s ILE 42 N 1.58 2.88 -0.02 1.52 1.01 -1.26 -2.33 121.20 124.57 1rae s ILE 42 Ca 0.59 -0.78 0.08 0.00 0.00 0.00 0.00 60.65 60.55 1rae s ILE 42 Cb -0.29 -2.13 -0.02 0.00 0.01 0.00 0.00 42.46 40.03 1rae s ILE 42 CO 0.27 0.57 -0.26 -0.89 0.00 0.00 0.00 174.94 174.63 1rae s THR 43 N -0.41 2.06 -0.03 2.92 2.01 -0.11 -4.98 115.64 117.09 1rae s THR 43 Ca 0.04 -1.10 0.02 0.00 0.31 0.00 0.00 61.69 60.96 1rae s THR 43 Cb -0.12 -1.71 0.01 0.00 0.01 0.00 0.00 72.50 70.69 1rae s THR 43 CO 0.02 0.58 -0.06 -0.63 -0.69 0.00 0.00 174.62 173.84 1rae s ILE 44 N -0.58 0.61 -0.15 1.82 1.01 -1.26 0.06 121.20 122.70 1rae s ILE 44 Ca 0.09 -0.22 -0.03 0.00 0.00 0.00 0.00 60.65 60.49 1rae s ILE 44 Cb -0.10 -0.58 -0.03 0.00 0.01 0.00 0.00 42.46 41.76 1rae s ILE 44 CO -0.01 0.22 -0.04 -0.83 0.00 0.00 0.00 174.94 174.28 1rae s GLY 45 N 0.52 1.71 0.11 6.18 0.00 -0.60 -5.00 107.32 110.23 1rae s GLY 45 Ca -0.07 -0.82 0.10 0.00 0.00 0.00 0.00 44.72 43.93 1rae s GLY 45 CO 0.00 -0.09 -0.26 1.08 0.00 0.00 0.00 173.10 173.83 1rae s LEU 46 N 0.33 2.29 -0.65 0.66 1.02 -1.26 -2.19 118.68 118.88 1rae s LEU 46 Ca -0.04 -0.70 -0.18 0.00 0.02 0.00 0.00 54.13 53.22 1rae s LEU 46 Cb -0.14 -1.17 0.03 0.00 0.02 0.00 0.00 46.19 44.93 1rae s LEU 46 CO 0.03 0.17 0.63 0.59 0.02 0.00 0.00 176.35 177.80 1rae n ASN 47 N 1.12 -5.31 -4.84 2.29 3.02 -1.24 -4.99 115.26 105.31 1rae n ASN 47 Ca -0.18 -0.54 -0.26 0.00 -0.03 0.00 0.00 54.58 53.57 1rae n ASN 47 Cb 0.53 -1.88 -0.05 0.00 -0.61 0.00 0.00 39.78 37.77 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 -3.75 3.94 -1.29 3.41 1.43 0.53 -4.82 118.68 118.13 1rae s LEU 48 Ca 0.18 -0.05 -0.07 0.00 -1.03 0.00 0.00 54.13 53.16 1rae s LEU 48 Cb -0.02 -2.54 0.15 0.00 0.03 0.00 0.00 46.19 43.81 1rae s LEU 48 CO 0.88 0.06 2.14 -0.81 0.23 0.00 0.00 176.35 178.85 1rae n PRO 49 N -0.40 4.27 0.00 1.29 -0.04 -1.26 -1.61 135.00 137.25 1rae n PRO 49 Ca -0.08 -3.58 0.00 0.00 -0.04 0.00 0.00 63.50 59.80 1rae n PRO 49 Cb 0.55 -2.73 0.00 0.00 -0.04 0.00 0.00 33.50 31.28 1rae n PRO 49 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1rae n SER 50 N 2.41 0.00 -4.35 3.54 7.64 0.16 -4.97 113.62 118.05 1rae n SER 50 Ca 0.52 0.00 -0.38 0.00 1.01 0.00 0.00 58.87 60.02 1rae n SER 50 Cb 0.29 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.53 1rae n SER 50 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1rae n GLY 51 N 0.00 -2.38 3.55 0.23 0.00 -1.26 -3.79 105.19 101.55 1rae n GLY 51 Ca 0.00 -0.25 -0.40 0.00 0.00 0.00 0.00 46.02 45.37 1rae n GLY 51 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1rae s GLU 52 N -1.78 3.16 0.00 1.61 0.41 -1.26 -1.52 118.70 119.32 1rae s GLU 52 Ca 0.62 -0.33 0.00 0.00 -0.41 0.00 0.00 54.97 54.84 1rae s GLU 52 Cb -0.43 -4.56 0.00 0.00 -1.78 0.00 0.00 34.13 27.36 1rae s GLU 52 CO 0.61 -2.33 0.00 -1.33 -0.49 0.00 0.00 175.26 171.72 1rae n MET 53 N 9.20 0.00 0.00 1.61 2.81 -1.26 -5.10 117.12 124.37 1rae n MET 53 Ca 0.15 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.04 1rae n MET 53 Cb 0.50 -0.11 0.00 0.00 -0.71 0.00 0.00 33.22 32.89 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 -0.77 2.44 3.93 3.03 0.00 -0.57 -4.93 105.19 108.32 1rae n GLY 54 Ca 0.00 -0.71 -0.26 0.00 0.00 0.00 0.00 46.02 45.05 1rae n GLY 54 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1rae s ARG 55 N 0.00 3.53 0.25 1.61 0.52 -1.25 0.37 118.95 123.97 1rae s ARG 55 Ca 0.00 -0.30 -0.18 0.00 -0.52 0.00 0.00 55.73 54.73 1rae s ARG 55 Cb 0.00 -2.75 0.02 0.00 0.52 0.00 0.00 34.95 32.74 1rae s ARG 55 CO 0.00 0.28 0.60 -1.59 0.02 0.00 0.00 175.30 174.62 1rae s LYS 56 N -3.74 1.60 0.40 3.54 0.00 -0.64 -4.83 119.74 116.07 1rae s LYS 56 Ca 0.40 -1.00 0.08 0.00 0.00 0.00 0.00 55.97 55.44 1rae s LYS 56 Cb -0.10 0.55 -0.05 0.00 0.00 0.00 0.00 37.83 38.23 1rae s LYS 56 CO 0.31 -0.71 0.15 -0.51 0.00 0.00 0.00 175.35 174.60 1rae s ASP 57 N -2.93 4.40 -0.22 0.03 1.01 -0.34 -0.35 116.67 118.28 1rae s ASP 57 Ca 0.13 -1.05 -0.22 0.00 0.71 0.00 0.00 52.55 52.13 1rae s ASP 57 Cb -0.03 -0.51 0.06 0.00 1.01 0.00 0.00 42.92 43.45 1rae s ASP 57 CO 0.04 -0.47 0.61 -0.22 0.21 0.00 0.00 175.17 175.34 1rae s LEU 58 N -3.87 -0.35 -0.02 1.23 0.20 -0.93 -2.79 118.68 112.16 1rae s LEU 58 Ca 0.40 1.18 0.03 0.00 0.69 0.00 0.00 54.13 56.43 1rae s LEU 58 Cb 0.03 2.12 0.00 0.00 -0.43 0.00 0.00 46.19 47.91 1rae s LEU 58 CO 0.22 -0.24 -0.10 -0.63 -0.29 0.00 0.00 176.35 175.31 1rae s ILE 59 N 0.20 0.82 -0.12 6.68 1.01 -0.84 -1.56 121.20 127.39 1rae s ILE 59 Ca -0.01 -0.39 0.00 0.00 0.00 0.00 0.00 60.65 60.25 1rae s ILE 59 Cb -0.04 -0.72 0.02 0.00 0.01 0.00 0.00 42.46 41.73 1rae s ILE 59 CO 0.01 0.25 -0.10 -0.54 0.00 0.00 0.00 174.94 174.56 1rae s LYS 60 N 0.11 1.76 -0.31 2.79 1.02 0.11 -1.65 119.74 123.57 1rae s LYS 60 Ca -0.02 -0.36 0.02 0.00 0.02 0.00 0.00 55.97 55.63 1rae s LYS 60 Cb -0.08 -1.70 0.08 0.00 -0.52 0.00 0.00 37.83 35.61 1rae s LYS 60 CO 0.00 -0.22 0.00 0.42 -0.92 0.00 0.00 175.35 174.64 1rae s ILE 61 N 1.50 2.48 0.56 2.17 1.01 0.51 -0.94 121.20 128.50 1rae s ILE 61 Ca 0.02 -1.91 -0.18 0.00 0.00 0.00 0.00 60.65 58.58 1rae s ILE 61 Cb -0.13 -2.62 -0.05 0.00 0.01 0.00 0.00 42.46 39.67 1rae s ILE 61 CO -0.07 -0.33 1.10 -1.61 0.00 0.00 0.00 174.94 174.03 1rae s GLU 62 N 1.06 3.33 -0.63 2.79 2.02 -0.98 -0.37 118.70 125.91 1rae s GLU 62 Ca 0.01 1.48 0.00 0.00 0.02 0.00 0.00 54.97 56.48 1rae s GLU 62 Cb -0.20 -2.01 0.00 0.00 0.10 0.00 0.00 34.13 32.02 1rae s GLU 62 CO -0.05 -0.84 0.00 0.09 0.02 0.00 0.00 175.26 174.47 1rae n ASN 63 N -1.53 -5.05 -4.21 -0.19 5.03 0.10 -4.64 115.26 104.77 1rae n ASN 63 Ca 0.11 0.15 -0.29 0.00 0.87 0.00 0.00 54.58 55.41 1rae n ASN 63 Cb 0.52 -3.48 -0.16 0.00 -1.02 0.00 0.00 39.78 35.63 1rae n ASN 63 CO 0.00 0.00 0.00 -0.89 -1.83 0.00 0.00 177.26 174.54 1rae s THR 64 N -1.41 1.77 -0.19 3.41 2.01 -1.25 -4.98 115.64 115.00 1rae s THR 64 Ca 0.00 -0.91 0.01 0.00 0.31 0.00 0.00 61.69 61.10 1rae s THR 64 Cb 0.00 -1.51 0.02 0.00 0.01 0.00 0.00 72.50 71.02 1rae s THR 64 CO 0.00 0.50 -0.18 -0.36 -0.69 0.00 0.00 174.62 173.89 1rae s PHE 65 N -0.08 2.82 -0.05 4.92 0.08 -1.26 -3.13 117.98 121.28 1rae s PHE 65 Ca -0.03 -1.63 0.01 0.00 0.12 0.00 0.00 56.93 55.39 1rae s PHE 65 Cb -0.13 -1.93 -0.03 0.00 -0.57 0.00 0.00 43.02 40.36 1rae s PHE 65 CO 0.03 -0.79 -0.04 -0.48 -0.10 0.00 0.00 175.22 173.84 1rae s LEU 66 N 1.30 3.34 0.19 -0.37 0.05 -1.26 -5.10 118.68 116.83 1rae s LEU 66 Ca 0.04 0.00 -0.22 0.00 0.05 0.00 0.00 54.13 54.00 1rae s LEU 66 Cb -0.13 -1.81 0.07 0.00 -2.05 0.00 0.00 46.19 42.27 1rae s LEU 66 CO -0.12 0.34 1.00 -0.44 -0.55 0.00 0.00 176.35 176.57 1rae s SER 67 N -1.08 -0.04 0.00 1.48 0.01 -1.26 -4.79 113.70 108.02 1rae s SER 67 Ca 0.15 -0.65 0.00 0.00 1.31 0.00 0.00 55.95 56.76 1rae s SER 67 Cb -0.11 0.53 0.00 0.00 0.21 0.00 0.00 66.02 66.65 1rae s SER 67 CO 0.04 -1.03 0.00 -0.62 0.41 0.00 0.00 173.24 172.04 1rae n GLU 68 N -0.62 0.00 0.10 12.44 4.71 -1.26 -1.90 120.64 134.10 1rae n GLU 68 Ca -0.04 0.00 -0.15 0.00 -0.01 0.00 0.00 57.16 56.96 1rae n GLU 68 Cb 0.60 0.00 -0.12 0.00 -1.01 0.00 0.00 31.44 30.91 1rae n GLU 68 CO 0.00 0.00 0.00 -0.44 0.09 0.00 0.00 177.13 176.78 1rae h ASP 69 N 0.00 0.42 -0.45 1.62 5.19 -1.99 -3.06 116.42 118.15 1rae h ASP 69 Ca 0.00 -0.43 -0.03 0.00 -0.62 0.00 0.00 57.03 55.95 1rae h ASP 69 Cb 0.00 -0.14 -0.02 0.00 0.18 0.00 0.00 39.33 39.36 1rae h ASP 69 CO 0.00 1.31 0.15 1.56 -3.12 0.00 0.00 179.24 179.14 1rae h GLN 70 N 0.10 0.69 -0.41 3.56 4.20 -1.75 -2.24 115.11 119.25 1rae h GLN 70 Ca -0.12 -0.14 0.03 0.00 0.06 0.00 0.00 58.65 58.48 1rae h GLN 70 Cb 1.89 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 29.54 1rae h GLN 70 CO 0.19 0.65 0.28 0.28 -0.67 0.00 0.00 178.83 179.56 1rae h VAL 71 N 0.58 1.04 0.00 -0.54 2.07 -1.76 -2.45 116.25 115.19 1rae h VAL 71 Ca 0.14 -0.16 -0.08 0.00 0.82 0.00 0.00 66.70 67.43 1rae h VAL 71 Cb 0.25 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1rae h VAL 71 CO -0.01 0.08 -0.39 0.44 0.02 0.00 0.00 177.57 177.72 1rae h ASP 72 N 0.46 0.00 0.86 0.57 5.19 -1.31 -2.68 116.42 119.50 1rae h ASP 72 Ca 0.17 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.58 1rae h ASP 72 Cb 0.10 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.61 1rae h ASP 72 CO -0.04 0.39 -0.00 1.56 -3.12 0.00 0.00 179.24 178.02 1rae h GLN 73 N 0.00 0.00 0.00 3.56 1.08 -0.96 -2.51 115.11 116.29 1rae h GLN 73 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1rae h GLN 73 Cb 1.20 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.63 1rae h GLN 73 CO 0.05 0.00 0.00 1.28 -0.95 0.00 0.00 178.83 179.21 1rae n LEU 74 N -3.09 0.68 0.18 1.46 4.77 -1.01 -4.16 117.00 115.82 1rae n LEU 74 Ca -0.00 0.62 0.05 0.00 -0.03 0.00 0.00 56.01 56.65 1rae n LEU 74 Cb 0.27 -0.48 0.50 0.00 -2.33 0.00 0.00 43.42 41.37 1rae n LEU 74 CO 0.26 -0.40 0.96 0.00 -1.33 0.00 0.00 177.39 176.88 1rae h ALA 75 N 2.38 1.72 0.00 -1.18 0.00 -1.57 0.76 119.26 121.37 1rae h ALA 75 Ca 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 1rae h ALA 75 Cb 0.49 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1rae h ALA 75 CO 0.00 0.21 -0.19 -0.07 0.00 0.00 0.00 179.25 179.20 1rae h LEU 76 N 0.12 0.00 0.00 0.00 3.38 -1.82 -3.30 115.31 113.69 1rae h LEU 76 Ca 0.03 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.79 1rae h LEU 76 Cb 0.22 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 1rae h LEU 76 CO 0.01 0.19 -1.78 -1.22 0.09 0.00 0.00 178.44 175.73 1rae n TYR 77 N -3.29 0.00 -3.23 1.13 4.01 -1.01 -4.86 117.16 109.91 1rae n TYR 77 Ca 0.01 0.00 -0.22 0.00 -0.16 0.00 0.00 57.90 57.52 1rae n TYR 77 Cb 0.45 -0.55 -0.07 0.00 -0.31 0.00 0.00 39.34 38.85 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 -2.57 1.96 0.58 -0.72 0.00 0.23 -4.77 120.51 115.22 1rae n ALA 78 Ca -0.20 -2.84 0.12 0.00 0.00 0.00 0.00 53.44 50.52 1rae n ALA 78 Cb 0.84 -0.89 0.25 0.00 0.00 0.00 0.00 19.45 19.66 1rae n ALA 78 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1rae n PRO 79 N 2.42 0.29 0.06 0.00 -0.04 -1.24 -3.38 135.00 133.10 1rae n PRO 79 Ca 0.25 0.14 0.12 0.00 -0.04 0.00 0.00 63.50 63.97 1rae n PRO 79 Cb 0.51 -1.74 0.12 0.00 -0.04 0.00 0.00 33.50 32.36 1rae n PRO 79 CO 0.00 0.00 0.00 0.37 -0.04 0.00 0.00 175.50 175.83 1rae h GLN 80 N 0.00 0.00 -7.27 0.54 5.75 -1.91 -3.40 115.11 108.82 1rae h GLN 80 Ca 0.00 0.00 -0.50 0.00 -0.15 0.00 0.00 58.65 58.00 1rae h GLN 80 Cb 0.75 0.00 0.18 0.00 1.07 0.00 0.00 27.48 29.48 1rae h GLN 80 CO 0.00 0.00 0.20 0.00 -2.65 0.00 0.00 178.83 176.38 1rae s ALA 81 N -3.19 1.24 0.04 3.38 0.00 -1.14 -4.87 121.76 117.21 1rae s ALA 81 Ca 0.05 0.27 0.08 0.00 0.00 0.00 0.00 51.96 52.35 1rae s ALA 81 Cb 0.13 -3.33 -0.03 0.00 0.00 0.00 0.00 23.12 19.90 1rae s ALA 81 CO 0.75 -2.73 -0.22 0.99 0.00 0.00 0.00 175.76 174.55 1rae s THR 82 N -2.71 1.78 -0.33 0.00 2.01 -0.13 -4.22 115.64 112.03 1rae s THR 82 Ca 0.65 -1.22 0.03 0.00 0.31 0.00 0.00 61.69 61.46 1rae s THR 82 Cb -0.21 -1.53 0.10 0.00 0.01 0.00 0.00 72.50 70.86 1rae s THR 82 CO 0.59 0.27 0.06 -0.69 -0.69 0.00 0.00 174.62 174.15 1rae s VAL 83 N -0.78 1.87 0.17 3.82 1.01 0.11 -1.83 120.40 124.78 1rae s VAL 83 Ca 0.08 -2.06 -0.23 0.00 0.00 0.00 0.00 61.98 59.77 1rae s VAL 83 Cb -0.09 -2.39 -0.08 0.00 0.00 0.00 0.00 36.38 33.82 1rae s VAL 83 CO 0.02 -0.61 0.75 0.20 0.00 0.00 0.00 175.10 175.46 1rae s ASN 84 N 1.11 7.28 -0.09 3.32 0.01 0.38 -1.45 114.94 125.50 1rae s ASN 84 Ca 0.10 1.56 0.03 0.00 -0.71 0.00 0.00 52.86 53.84 1rae s ASN 84 Cb -0.19 -2.47 0.01 0.00 0.41 0.00 0.00 41.25 39.01 1rae s ASN 84 CO -0.13 0.17 -0.19 -0.60 -1.51 0.00 0.00 177.10 174.84 1rae s ARG 85 N -1.35 2.55 -0.04 -0.60 3.52 0.21 -1.11 118.95 122.13 1rae s ARG 85 Ca 0.37 -0.70 0.03 0.00 -0.13 0.00 0.00 55.73 55.30 1rae s ARG 85 Cb -0.21 -2.00 0.00 0.00 -1.56 0.00 0.00 34.95 31.18 1rae s ARG 85 CO 0.24 0.09 -0.13 0.42 -0.81 0.00 0.00 175.30 175.11 1rae s ILE 86 N 0.55 1.11 -0.03 4.11 1.09 -0.73 -0.90 121.20 126.40 1rae s ILE 86 Ca -0.15 -0.52 0.01 0.00 -1.10 0.00 0.00 60.65 58.89 1rae s ILE 86 Cb -0.17 -0.98 0.01 0.00 -1.06 0.00 0.00 42.46 40.26 1rae s ILE 86 CO 0.05 0.34 -0.04 -0.62 -0.10 0.00 0.00 174.94 174.57 1rae s ASP 87 N 0.26 0.77 -1.15 3.58 2.15 0.29 -1.93 116.67 120.64 1rae s ASP 87 Ca -0.06 -0.11 -0.22 0.00 0.43 0.00 0.00 52.55 52.60 1rae s ASP 87 Cb -0.12 -0.30 -0.00 0.00 -0.30 0.00 0.00 42.92 42.21 1rae s ASP 87 CO 0.02 -0.02 0.77 -3.20 -0.17 0.00 0.00 175.17 172.57 1rae n ASN 88 N 3.69 -5.04 -0.00 -0.34 4.05 -1.26 -0.63 115.26 115.74 1rae n ASN 88 Ca -0.22 -1.04 -0.00 0.00 0.45 0.00 0.00 54.58 53.77 1rae n ASN 88 Cb 0.53 -3.21 -0.00 0.00 1.23 0.00 0.00 39.78 38.32 1rae n ASN 88 CO 0.00 0.00 0.00 -1.22 -3.05 0.00 0.00 177.26 172.99 1rae n TYR 89 N -4.28 -0.00 -4.69 1.20 4.01 -1.26 -4.95 117.16 107.19 1rae n TYR 89 Ca -0.10 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.40 1rae n TYR 89 Cb 0.59 -1.74 -0.16 0.00 -0.31 0.00 0.00 39.34 37.72 1rae n TYR 89 CO 0.00 0.00 0.00 -1.21 -0.46 0.00 0.00 176.86 175.19 1rae s GLU 90 N -1.66 1.42 -1.11 -0.72 0.41 0.20 -5.04 118.70 112.20 1rae s GLU 90 Ca 0.00 -0.52 -0.26 0.00 -0.41 0.00 0.00 54.97 53.78 1rae s GLU 90 Cb 0.00 -1.29 -0.20 0.00 -1.78 0.00 0.00 34.13 30.86 1rae s GLU 90 CO 0.00 0.24 2.08 0.08 -0.49 0.00 0.00 175.26 177.17 1rae s VAL 91 N -0.05 3.13 -1.03 2.63 1.01 -1.26 -0.54 120.40 124.28 1rae s VAL 91 Ca -0.00 -0.22 0.21 0.00 0.00 0.00 0.00 61.98 61.96 1rae s VAL 91 Cb -0.09 -4.14 0.19 0.00 0.00 0.00 0.00 36.38 32.34 1rae s VAL 91 CO 0.01 -0.23 1.67 0.55 0.00 0.00 0.00 175.10 177.10 1rae n VAL 92 N 8.82 0.54 -3.73 2.92 3.14 -0.08 -4.83 118.33 125.12 1rae n VAL 92 Ca 0.42 0.14 -0.13 0.00 -2.96 0.00 0.00 64.34 61.80 1rae n VAL 92 Cb 0.47 -0.78 -0.10 0.00 -1.06 0.00 0.00 33.84 32.37 1rae n VAL 92 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 1rae s GLY 93 N -2.97 -0.32 -0.23 7.55 0.00 -0.55 -4.97 107.32 105.83 1rae s GLY 93 Ca 0.11 1.22 -0.03 0.00 0.00 0.00 0.00 44.72 46.02 1rae s GLY 93 CO 0.38 1.06 0.22 1.25 0.00 0.00 0.00 173.10 176.01 1rae s LYS 94 N 0.25 0.21 0.35 2.90 2.20 -1.26 0.67 119.74 125.07 1rae s LYS 94 Ca -0.00 0.04 0.09 0.00 -0.36 0.00 0.00 55.97 55.74 1rae s LYS 94 Cb -0.03 -1.12 -0.06 0.00 -1.51 0.00 0.00 37.83 35.11 1rae s LYS 94 CO 0.00 -0.77 -0.02 0.45 -0.36 0.00 0.00 175.35 174.65 1rae s SER 95 N 2.30 3.99 0.08 1.43 0.15 -0.53 -4.92 113.70 116.20 1rae s SER 95 Ca 0.07 -1.11 0.02 0.00 0.70 0.00 0.00 55.95 55.64 1rae s SER 95 Cb -0.15 -0.45 -0.03 0.00 -1.71 0.00 0.00 66.02 63.67 1rae s SER 95 CO -0.19 -0.26 -0.08 -0.13 1.20 0.00 0.00 173.24 173.78 1rae s ARG 96 N -3.68 0.74 0.44 5.44 0.52 -1.26 0.08 118.95 121.23 1rae s ARG 96 Ca 0.34 -1.09 -0.22 0.00 -0.52 0.00 0.00 55.73 54.25 1rae s ARG 96 Cb 0.02 -0.33 -0.09 0.00 0.52 0.00 0.00 34.95 35.07 1rae s ARG 96 CO 0.18 0.03 1.00 -2.14 0.02 0.00 0.00 175.30 174.40 1rae s PRO 97 N -2.78 4.06 0.05 3.54 0.02 -1.26 -4.88 135.00 133.75 1rae s PRO 97 Ca 0.03 1.30 0.03 0.00 0.02 0.00 0.00 61.00 62.38 1rae s PRO 97 Cb -0.02 -2.24 -0.03 0.00 0.02 0.00 0.00 34.50 32.23 1rae s PRO 97 CO -0.02 -0.20 -0.09 0.45 -0.33 0.00 0.00 177.00 176.82 1rae s SER 98 N -1.95 1.01 0.13 2.53 0.15 -1.26 -4.92 113.70 109.38 1rae s SER 98 Ca 0.63 -0.60 -0.31 0.00 0.70 0.00 0.00 55.95 56.37 1rae s SER 98 Cb -0.15 0.03 -0.10 0.00 -1.71 0.00 0.00 66.02 64.08 1rae s SER 98 CO 0.19 -0.21 1.83 -0.76 1.20 0.00 0.00 173.24 175.49 1rae s LEU 99 N -1.74 4.40 0.97 3.45 2.01 -1.26 -4.71 118.68 121.80 1rae s LEU 99 Ca -0.07 2.76 -0.15 0.00 0.01 0.00 0.00 54.13 56.68 1rae s LEU 99 Cb -0.09 -3.57 0.18 0.00 0.01 0.00 0.00 46.19 42.73 1rae s LEU 99 CO 0.00 -1.00 1.22 -2.16 1.01 0.00 0.00 176.35 175.42 1rae s PRO 100 N 2.69 0.60 0.04 1.29 0.04 -1.26 -5.01 135.00 133.39 1rae s PRO 100 Ca 0.81 -0.11 0.18 0.00 0.04 0.00 0.00 61.00 61.92 1rae s PRO 100 Cb -0.46 -1.81 -0.15 0.00 0.04 0.00 0.00 34.50 32.11 1rae s PRO 100 CO 0.36 -2.49 0.73 -0.85 0.04 0.00 0.00 177.00 174.80 1rae n GLU 101 N -3.89 0.63 -4.30 4.56 0.28 -1.26 -4.66 120.64 112.00 1rae n GLU 101 Ca 0.12 0.14 -0.19 0.00 -0.16 0.00 0.00 57.16 57.07 1rae n GLU 101 Cb 0.60 -1.75 -0.13 0.00 1.43 0.00 0.00 31.44 31.58 1rae n GLU 101 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 177.13 177.47 1rae s ARG 102 N -3.00 0.82 -0.26 3.44 3.52 -1.26 -0.92 118.95 121.29 1rae s ARG 102 Ca -0.04 -0.67 0.01 0.00 -0.13 0.00 0.00 55.73 54.90 1rae s ARG 102 Cb 0.09 -0.78 0.07 0.00 -1.56 0.00 0.00 34.95 32.77 1rae s ARG 102 CO 0.82 0.19 -0.02 0.42 -0.81 0.00 0.00 175.30 175.90 1rae s ILE 103 N -0.81 1.59 0.27 4.11 1.01 -1.11 -4.95 121.20 121.32 1rae s ILE 103 Ca 0.00 -1.41 0.01 0.00 0.00 0.00 0.00 60.65 59.25 1rae s ILE 103 Cb -0.07 -1.93 -0.04 0.00 0.01 0.00 0.00 42.46 40.44 1rae s ILE 103 CO 0.01 -0.23 0.45 -1.81 0.00 0.00 0.00 174.94 173.36 1rae s ASP 104 N 1.34 6.33 0.00 3.58 1.11 -1.26 -2.71 116.67 125.06 1rae s ASP 104 Ca -0.02 0.33 0.00 0.00 0.18 0.00 0.00 52.55 53.04 1rae s ASP 104 Cb -0.19 -1.98 0.00 0.00 1.07 0.00 0.00 42.92 41.82 1rae s ASP 104 CO -0.08 -0.16 0.00 0.59 1.18 0.00 0.00 175.17 176.70 1rae n ASN 105 N -1.34 0.00 0.13 0.27 3.02 0.48 -4.65 115.26 113.17 1rae n ASN 105 Ca -0.06 0.00 0.05 0.00 -0.03 0.00 0.00 54.58 54.54 1rae n ASN 105 Cb 0.56 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.75 1rae n ASN 105 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 1rae h VAL 106 N 0.00 0.53 -1.61 2.41 2.07 -1.84 -3.41 116.25 114.40 1rae h VAL 106 Ca 0.00 -1.81 -0.44 0.00 0.82 0.00 0.00 66.70 65.27 1rae h VAL 106 Cb 0.00 2.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.94 1rae h VAL 106 CO 0.00 0.30 -0.32 -0.76 0.02 0.00 0.00 177.57 176.82 1rae s LEU 107 N -6.15 3.74 -0.06 2.57 1.43 -1.26 -5.11 118.68 113.83 1rae s LEU 107 Ca 0.03 -0.38 0.02 0.00 -1.03 0.00 0.00 54.13 52.76 1rae s LEU 107 Cb 0.08 -2.59 0.02 0.00 0.03 0.00 0.00 46.19 43.72 1rae s LEU 107 CO 0.75 -0.60 -0.10 -0.69 0.23 0.00 0.00 176.35 175.94 1rae s VAL 108 N -2.30 0.97 0.13 -1.59 1.01 -1.26 -4.72 120.40 112.65 1rae s VAL 108 Ca 0.50 -0.37 -0.31 0.00 0.00 0.00 0.00 61.98 61.80 1rae s VAL 108 Cb -0.09 -0.92 -0.09 0.00 0.00 0.00 0.00 36.38 35.28 1rae s VAL 108 CO 0.31 0.32 1.57 0.00 0.00 0.00 0.00 175.10 177.30 1rae n PRO 110 N 4.43 0.03 -2.68 0.00 -0.04 -1.26 -4.69 135.00 130.78 1rae n PRO 110 Ca 0.14 0.11 -0.43 0.00 -0.04 0.00 0.00 63.50 63.28 1rae n PRO 110 Cb 0.40 -1.54 -0.03 0.00 -0.04 0.00 0.00 33.50 32.29 1rae n PRO 110 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 1rae s ASN 111 N -3.16 6.56 0.16 3.54 2.47 -1.26 -4.92 114.94 118.33 1rae s ASN 111 Ca 0.11 0.29 0.20 0.00 0.42 0.00 0.00 52.86 53.88 1rae s ASN 111 Cb 0.15 -2.51 0.84 0.00 -1.45 0.00 0.00 41.25 38.27 1rae s ASN 111 CO 0.45 -1.21 1.61 -1.54 -3.72 0.00 0.00 177.10 172.69 1rae n SER 112 N 7.68 0.41 -0.34 -4.21 3.41 -1.26 -1.31 113.62 117.98 1rae n SER 112 Ca 0.10 0.60 0.14 0.00 -0.26 0.00 0.00 58.87 59.44 1rae n SER 112 Cb 0.49 -0.69 0.53 0.00 -0.26 0.00 0.00 64.21 64.28 1rae n SER 112 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1rae n ASN 113 N -1.95 1.16 -4.78 4.04 5.15 -1.26 -4.88 115.26 112.74 1rae n ASN 113 Ca 0.03 -1.21 -0.41 0.00 -0.60 0.00 0.00 54.58 52.39 1rae n ASN 113 Cb 0.21 0.03 0.00 0.00 -0.53 0.00 0.00 39.78 39.49 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 2.80 0.08 0.00 0.00 6.09 -1.90 -3.22 117.51 121.37 1rae h ILE 115 Ca -0.51 -0.88 0.00 0.00 -1.37 0.00 0.00 64.86 62.11 1rae h ILE 115 Cb 1.24 1.81 0.00 0.00 0.47 0.00 0.00 36.82 40.35 1rae h ILE 115 CO 0.63 0.04 0.00 0.77 -3.07 0.00 0.00 178.15 176.52 1rae h SER 116 N 0.00 0.00 0.15 2.19 4.64 -1.94 -2.89 113.55 115.70 1rae h SER 116 Ca -0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1rae h SER 116 Cb 0.81 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.90 1rae h SER 116 CO 0.01 0.00 -0.07 0.45 -0.87 0.00 0.00 176.83 176.34 1rae h HIS 117 N 0.00 -0.19 0.00 4.77 3.86 -1.94 -3.30 115.15 118.34 1rae h HIS 117 Ca 0.00 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 1rae h HIS 117 Cb 0.15 0.06 0.00 0.00 1.06 0.00 0.00 27.41 28.68 1rae h HIS 117 CO 0.00 0.24 0.00 0.00 0.86 0.00 0.00 177.93 179.03 1rae n ALA 118 N -2.49 2.45 -2.18 2.45 0.00 -1.09 -4.97 120.51 114.68 1rae n ALA 118 Ca -0.08 -0.15 -0.11 0.00 0.00 0.00 0.00 53.44 53.10 1rae n ALA 118 Cb 0.26 -1.39 -0.10 0.00 0.00 0.00 0.00 19.45 18.23 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 -2.00 0.84 0.00 0.00 0.41 -1.25 -5.02 118.70 111.68 1rae s GLU 119 Ca 0.36 -1.33 -0.03 0.00 -0.41 0.00 0.00 54.97 53.55 1rae s GLU 119 Cb 0.16 -0.22 -0.14 0.00 -1.78 0.00 0.00 34.13 32.15 1rae s GLU 119 CO 0.27 -0.01 2.12 -0.35 -0.49 0.00 0.00 175.26 176.80 1rae n PRO 120 N -0.03 1.04 -4.37 0.39 -0.04 -1.26 -4.71 135.00 126.01 1rae n PRO 120 Ca -0.12 -0.51 -0.26 0.00 -0.04 0.00 0.00 63.50 62.56 1rae n PRO 120 Cb 0.61 -1.75 -0.12 0.00 -0.04 0.00 0.00 33.50 32.19 1rae n PRO 120 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1rae s VAL 121 N 1.94 2.13 0.24 0.52 -7.23 -1.26 -5.14 120.40 111.59 1rae s VAL 121 Ca 0.34 -1.83 -0.21 0.00 -1.81 0.00 0.00 61.98 58.48 1rae s VAL 121 Cb 0.16 -1.94 -0.09 0.00 0.56 0.00 0.00 36.38 35.08 1rae s VAL 121 CO 0.00 -0.06 0.76 -0.44 -0.31 0.00 0.00 175.10 175.06 1rae s SER 122 N -2.31 7.12 0.71 4.85 0.01 -1.26 -5.02 113.70 117.79 1rae s SER 122 Ca 0.15 1.50 -0.15 0.00 1.31 0.00 0.00 55.95 58.76 1rae s SER 122 Cb -0.09 -2.45 0.03 0.00 0.21 0.00 0.00 66.02 63.72 1rae s SER 122 CO 0.07 0.02 1.16 -0.94 0.41 0.00 0.00 173.24 173.96 1rae s SER 123 N -1.63 4.52 -0.20 2.44 1.04 -1.26 -4.80 113.70 113.81 1rae s SER 123 Ca 0.44 2.20 -0.14 0.00 0.48 0.00 0.00 55.95 58.93 1rae s SER 123 Cb -0.17 -2.57 0.06 0.00 0.10 0.00 0.00 66.02 63.44 1rae s SER 123 CO 0.22 -2.03 0.51 -0.55 0.98 0.00 0.00 173.24 172.36 1rae s SER 124 N -2.29 -0.61 -0.09 7.02 0.15 -1.26 -0.38 113.70 116.23 1rae s SER 124 Ca 0.71 1.08 0.01 0.00 0.70 0.00 0.00 55.95 58.45 1rae s SER 124 Cb -0.25 1.02 0.02 0.00 -1.71 0.00 0.00 66.02 65.09 1rae s SER 124 CO 0.44 -0.20 -0.11 -0.36 1.20 0.00 0.00 173.24 174.21 1rae s PHE 125 N 0.94 1.59 0.19 3.44 0.40 -1.10 -1.69 117.98 121.75 1rae s PHE 125 Ca -0.05 -0.70 -0.30 0.00 -0.60 0.00 0.00 56.93 55.27 1rae s PHE 125 Cb -0.06 -1.20 -0.09 0.00 0.51 0.00 0.00 43.02 42.18 1rae s PHE 125 CO -0.08 -0.40 1.39 0.00 0.70 0.00 0.00 175.22 176.83 1rae s ALA 126 N 1.08 3.59 0.08 5.36 0.00 -0.25 -2.74 121.76 128.88 1rae s ALA 126 Ca -0.06 1.19 0.00 0.00 0.00 0.00 0.00 51.96 53.09 1rae s ALA 126 Cb -0.14 -3.53 -0.04 0.00 0.00 0.00 0.00 23.12 19.41 1rae s ALA 126 CO -0.02 -0.63 0.24 0.08 0.00 0.00 0.00 175.76 175.43 1rae s VAL 127 N 0.44 5.36 0.05 0.00 1.01 -0.10 -1.46 120.40 125.71 1rae s VAL 127 Ca 0.61 -0.42 -0.27 0.00 0.00 0.00 0.00 61.98 61.90 1rae s VAL 127 Cb -0.39 -3.65 0.08 0.00 0.00 0.00 0.00 36.38 32.42 1rae s VAL 127 CO 0.37 0.09 0.68 0.00 0.00 0.00 0.00 175.10 176.24 1rae s ARG 128 N -2.66 1.11 -0.25 2.72 1.70 -0.76 -4.89 118.95 115.92 1rae s ARG 128 Ca 0.35 -0.17 -0.07 0.00 -0.47 0.00 0.00 55.73 55.37 1rae s ARG 128 Cb -0.13 0.52 0.01 0.00 -0.57 0.00 0.00 34.95 34.78 1rae s ARG 128 CO 0.28 -0.44 0.33 1.17 -1.08 0.00 0.00 175.30 175.56 1rae n LYS 129 N 0.13 -1.20 -1.60 3.89 4.81 -1.26 -2.22 118.16 120.70 1rae n LYS 129 Ca -0.16 1.33 -0.50 0.00 -0.87 0.00 0.00 58.31 58.11 1rae n LYS 129 Cb 0.62 -3.74 -0.05 0.00 0.02 0.00 0.00 35.03 31.88 1rae n LYS 129 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1rae n ARG 130 N -0.52 1.31 0.00 1.64 5.12 -1.26 -2.56 116.66 120.40 1rae n ARG 130 Ca 0.06 0.47 0.00 0.00 -1.93 0.00 0.00 57.85 56.45 1rae n ARG 130 Cb 0.28 -2.08 0.00 0.00 -1.16 0.00 0.00 32.46 29.50 1rae n ARG 130 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1rae n ALA 131 N 2.24 0.00 0.18 7.54 0.00 -1.26 -4.47 120.51 124.74 1rae n ALA 131 Ca 0.17 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.72 1rae n ALA 131 Cb 0.23 -0.04 0.11 0.00 0.00 0.00 0.00 19.45 19.75 1rae n ALA 131 CO 0.00 0.00 0.00 -2.95 0.00 0.00 0.00 177.50 174.55 1rae h ASN 132 N 0.00 0.00 0.00 0.00 7.08 -2.00 -3.47 115.58 117.19 1rae h ASN 132 Ca 0.00 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 53.22 1rae h ASN 132 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.24 1rae h ASN 132 CO 0.00 0.04 0.00 0.47 -2.08 0.00 0.00 177.43 175.86 1rae n ASP 133 N -2.99 0.00 0.00 6.14 8.00 -1.24 -5.15 116.55 121.30 1rae n ASP 133 Ca 0.03 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.53 1rae n ASP 133 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.65 1rae n ASP 133 CO 0.00 0.00 0.00 -0.38 -0.39 0.00 0.00 177.20 176.43 1rae n ILE 134 N 0.00 0.00 -4.73 0.53 2.08 -1.06 -4.76 119.36 111.42 1rae n ILE 134 Ca 0.00 0.00 -0.33 0.00 0.56 0.00 0.00 62.75 62.98 1rae n ILE 134 Cb 0.00 0.00 -0.12 0.00 -0.75 0.00 0.00 39.64 38.77 1rae n ILE 134 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1rae s ALA 135 N 0.00 2.83 -0.11 -1.39 0.00 -0.94 -1.20 121.76 120.96 1rae s ALA 135 Ca 0.00 -0.95 0.03 0.00 0.00 0.00 0.00 51.96 51.04 1rae s ALA 135 Cb 0.00 -1.09 0.01 0.00 0.00 0.00 0.00 23.12 22.03 1rae s ALA 135 CO 0.00 0.57 -0.19 -0.51 0.00 0.00 0.00 175.76 175.63 1rae s LEU 136 N -0.83 1.92 -0.19 0.00 1.43 -0.67 -1.83 118.68 118.50 1rae s LEU 136 Ca 0.12 -0.49 -0.04 0.00 -1.03 0.00 0.00 54.13 52.69 1rae s LEU 136 Cb -0.11 -1.23 -0.02 0.00 0.03 0.00 0.00 46.19 44.86 1rae s LEU 136 CO 0.02 0.08 -0.02 -0.75 0.23 0.00 0.00 176.35 175.91 1rae s LYS 137 N 0.69 3.59 0.27 1.70 2.20 -0.54 -1.20 119.74 126.45 1rae s LYS 137 Ca -0.12 -0.54 -0.29 0.00 -0.36 0.00 0.00 55.97 54.66 1rae s LYS 137 Cb -0.16 -3.02 -0.10 0.00 -1.51 0.00 0.00 37.83 33.04 1rae s LYS 137 CO 0.03 0.03 1.27 0.00 -0.36 0.00 0.00 175.35 176.31 1rae h LYS 139 N 4.16 1.20 0.00 0.00 3.64 -1.69 -2.53 116.57 121.35 1rae h LYS 139 Ca -0.47 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 58.84 1rae h LYS 139 Cb 1.22 -0.27 0.00 0.00 -0.41 0.00 0.00 32.23 32.77 1rae h LYS 139 CO 0.70 0.79 -0.13 1.88 -2.27 0.00 0.00 179.45 180.43 1rae h TYR 140 N 1.24 0.00 0.00 1.91 0.05 -1.90 -3.40 116.97 114.86 1rae h TYR 140 Ca 0.39 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.17 1rae h TYR 140 Cb 0.01 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.75 1rae h TYR 140 CO -0.00 0.00 -0.03 0.00 -1.05 0.00 0.00 178.16 177.08 1rae n GLU 142 N -1.66 -4.08 -3.65 0.00 1.02 -0.95 -4.99 120.64 106.33 1rae n GLU 142 Ca 0.07 0.67 -0.37 0.00 -0.02 0.00 0.00 57.16 57.51 1rae n GLU 142 Cb 0.36 -5.45 -0.07 0.00 -0.02 0.00 0.00 31.44 26.27 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 -5.86 3.93 -0.22 3.49 -0.14 -1.26 -4.80 119.74 114.88 1rae s LYS 143 Ca 0.35 0.07 -0.10 0.00 -1.36 0.00 0.00 55.97 54.93 1rae s LYS 143 Cb -0.17 -3.31 -0.05 0.00 -1.68 0.00 0.00 37.83 32.62 1rae s LYS 143 CO 0.43 0.51 0.14 -2.00 -0.76 0.00 0.00 175.35 173.67 1rae s GLU 144 N -0.34 4.13 0.40 1.68 2.12 -1.26 -1.99 118.70 123.44 1rae s GLU 144 Ca 0.17 -0.24 0.04 0.00 0.36 0.00 0.00 54.97 55.29 1rae s GLU 144 Cb -0.13 -3.46 -0.04 0.00 0.26 0.00 0.00 34.13 30.75 1rae s GLU 144 CO 0.06 0.20 0.06 -0.06 -0.54 0.00 0.00 175.26 174.98 1rae s PHE 145 N 0.65 1.96 -0.04 5.30 0.08 -0.34 -4.96 117.98 120.64 1rae s PHE 145 Ca 0.08 -1.02 -0.17 0.00 0.12 0.00 0.00 56.93 55.93 1rae s PHE 145 Cb -0.12 -1.38 -0.05 0.00 -0.57 0.00 0.00 43.02 40.90 1rae s PHE 145 CO 0.01 0.02 0.47 0.45 -0.10 0.00 0.00 175.22 176.06 1rae s SER 146 N -3.64 6.80 0.26 1.36 0.15 -1.26 -1.67 113.70 115.70 1rae s SER 146 Ca 0.26 0.95 -0.01 0.00 0.70 0.00 0.00 55.95 57.85 1rae s SER 146 Cb 0.05 -2.29 0.53 0.00 -1.71 0.00 0.00 66.02 62.61 1rae s SER 146 CO 0.13 0.17 1.76 1.12 1.20 0.00 0.00 173.24 177.62 1rae h HIS 147 N 5.58 0.73 -0.56 3.44 2.07 -1.45 0.36 115.15 125.33 1rae h HIS 147 Ca -0.46 0.03 -0.02 0.00 -2.85 0.00 0.00 60.37 57.07 1rae h HIS 147 Cb 1.20 -0.20 -0.03 0.00 2.57 0.00 0.00 27.41 30.95 1rae h HIS 147 CO 0.66 0.16 0.28 -2.95 -3.07 0.00 0.00 177.93 173.02 1rae h ASN 148 N 0.59 0.69 -0.22 3.10 -1.07 -1.93 0.15 115.58 116.89 1rae h ASN 148 Ca 0.46 -0.06 -0.03 0.00 0.07 0.00 0.00 56.30 56.75 1rae h ASN 148 Cb 0.67 -0.18 -0.01 0.00 -2.07 0.00 0.00 38.32 36.73 1rae h ASN 148 CO -0.37 0.58 0.03 0.58 0.07 0.00 0.00 177.43 178.32 1rae h VAL 149 N 0.78 1.23 -0.03 6.14 2.07 -0.70 -1.24 116.25 124.50 1rae h VAL 149 Ca 0.20 -0.75 -0.12 0.00 0.82 0.00 0.00 66.70 66.85 1rae h VAL 149 Cb 0.06 1.31 -0.01 0.00 -1.52 0.00 0.00 31.29 31.12 1rae h VAL 149 CO -0.03 0.23 -0.53 0.58 0.02 0.00 0.00 177.57 177.85 1rae h VAL 150 N 0.16 1.37 0.00 2.57 2.07 -0.40 -2.25 116.25 119.77 1rae h VAL 150 Ca 0.07 -1.81 0.00 0.00 0.82 0.00 0.00 66.70 65.77 1rae h VAL 150 Cb 0.32 1.95 0.00 0.00 -1.52 0.00 0.00 31.29 32.04 1rae h VAL 150 CO 0.00 0.52 0.00 -0.07 0.02 0.00 0.00 177.57 178.05 1rae h LEU 151 N 0.06 0.00 -0.01 2.57 4.07 -0.70 -3.17 115.31 118.12 1rae h LEU 151 Ca -0.00 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 57.90 1rae h LEU 151 Cb 0.95 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.70 1rae h LEU 151 CO 0.07 0.00 -0.21 0.00 -1.08 0.00 0.00 178.44 177.22 1rae h ALA 152 N 2.18 0.04 0.00 1.53 0.00 -0.59 -3.50 119.26 118.92 1rae h ALA 152 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1rae h ALA 152 Cb 0.65 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1rae h ALA 152 CO 0.00 0.05 0.00 -1.71 0.00 0.00 0.00 179.25 177.59