#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dfu s ALA 3 N 0.00 0.26 0.33 1.69 0.00 -1.26 -4.94 121.76 117.84 3dfu s ALA 3 Ca 0.00 -0.37 -0.29 0.00 0.00 0.00 0.00 51.96 51.30 3dfu s ALA 3 Cb 0.00 -3.13 -0.11 0.00 0.00 0.00 0.00 23.12 19.88 3dfu s ALA 3 CO 0.00 -3.38 1.46 -2.14 0.00 0.00 0.00 175.76 171.69 3dfu s PRO 4 N -4.82 4.20 0.74 0.00 0.02 -1.26 -5.00 135.00 128.88 3dfu s PRO 4 Ca 0.67 2.44 -0.11 0.00 0.02 0.00 0.00 61.00 64.03 3dfu s PRO 4 Cb -0.20 -3.03 0.04 0.00 0.02 0.00 0.00 34.50 31.33 3dfu s PRO 4 CO 0.60 -0.45 1.08 1.03 -0.33 0.00 0.00 177.00 178.92 3dfu s ARG 5 N -1.39 2.55 0.12 5.54 1.81 -1.26 -5.06 118.95 121.26 3dfu s ARG 5 Ca 0.55 1.04 0.08 0.00 -1.72 0.00 0.00 55.73 55.68 3dfu s ARG 5 Cb -0.44 -1.94 -0.04 0.00 -0.45 0.00 0.00 34.95 32.08 3dfu s ARG 5 CO 0.54 -1.40 -0.20 -0.51 -0.68 0.00 0.00 175.30 173.05 3dfu s LEU 6 N -5.75 2.34 -0.46 2.53 1.43 -1.26 -4.98 118.68 112.53 3dfu s LEU 6 Ca 0.60 -0.73 -0.24 0.00 -1.03 0.00 0.00 54.13 52.72 3dfu s LEU 6 Cb -0.16 -0.86 0.03 0.00 0.03 0.00 0.00 46.19 45.24 3dfu s LEU 6 CO 0.56 0.03 0.84 -0.13 0.23 0.00 0.00 176.35 177.87 3dfu s ARG 7 N -2.16 3.44 -0.18 1.70 0.52 -1.26 -0.89 118.95 120.12 3dfu s ARG 7 Ca 0.09 -0.03 -0.04 0.00 -0.52 0.00 0.00 55.73 55.22 3dfu s ARG 7 Cb -0.09 -3.94 -0.02 0.00 0.52 0.00 0.00 34.95 31.42 3dfu s ARG 7 CO 0.05 -1.17 -0.02 0.08 0.02 0.00 0.00 175.30 174.25 3dfu s VAL 8 N 3.47 3.82 -0.18 3.52 1.01 0.14 -1.00 120.40 131.17 3dfu s VAL 8 Ca 0.32 -0.37 -0.05 0.00 0.00 0.00 0.00 61.98 61.88 3dfu s VAL 8 Cb -0.11 -2.70 -0.03 0.00 0.00 0.00 0.00 36.38 33.53 3dfu s VAL 8 CO 0.24 0.45 0.01 -0.83 0.00 0.00 0.00 175.10 174.97 3dfu s GLY 9 N 0.81 1.77 -0.07 4.51 0.00 -0.25 -0.94 107.32 113.14 3dfu s GLY 9 Ca -0.01 -0.88 0.04 0.00 0.00 0.00 0.00 44.72 43.88 3dfu s GLY 9 CO 0.02 0.10 -0.20 -0.42 0.00 0.00 0.00 173.10 172.60 3dfu s ILE 10 N 0.66 1.70 -0.24 0.90 1.01 -0.18 -0.60 121.20 124.45 3dfu s ILE 10 Ca 0.00 -0.84 -0.09 0.00 0.00 0.00 0.00 60.65 59.72 3dfu s ILE 10 Cb -0.14 -1.47 -0.04 0.00 0.01 0.00 0.00 42.46 40.82 3dfu s ILE 10 CO 0.02 0.48 0.13 -0.36 0.00 0.00 0.00 174.94 175.21 3dfu s PHE 11 N 0.19 3.22 -0.14 3.97 0.08 0.13 -0.33 117.98 125.10 3dfu s PHE 11 Ca -0.10 0.02 -0.04 0.00 0.12 0.00 0.00 56.93 56.93 3dfu s PHE 11 Cb -0.15 -2.25 0.06 0.00 -0.57 0.00 0.00 43.02 40.11 3dfu s PHE 11 CO 0.05 -0.07 0.16 0.34 -0.10 0.00 0.00 175.22 175.59 3dfu s ASP 12 N 1.23 1.33 -0.18 1.36 -1.08 -1.26 -0.95 116.67 117.11 3dfu s ASP 12 Ca 0.06 -0.06 0.16 0.00 -0.52 0.00 0.00 52.55 52.19 3dfu s ASP 12 Cb -0.14 0.16 0.53 0.00 -1.46 0.00 0.00 42.92 42.01 3dfu s ASP 12 CO 0.05 -0.29 1.43 -0.90 0.52 0.00 0.00 175.17 175.97 3dfu n ASP 13 N 5.31 3.83 0.00 -0.34 5.68 -1.26 -4.96 116.55 124.82 3dfu n ASP 13 Ca -0.05 -3.05 0.00 0.00 -0.50 0.00 0.00 54.79 51.19 3dfu n ASP 13 Cb 0.50 -0.55 0.00 0.00 -1.14 0.00 0.00 41.12 39.93 3dfu n ASP 13 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3dfu n GLY 14 N -0.54 1.24 0.17 6.12 0.00 -1.26 -4.90 105.19 106.02 3dfu n GLY 14 Ca 0.22 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.30 3dfu n GLY 14 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3dfu h SER 15 N 0.00 0.00 -3.21 1.61 4.64 -1.93 -3.45 113.55 111.21 3dfu h SER 15 Ca 0.00 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.66 3dfu h SER 15 Cb 0.00 0.00 -0.11 0.00 -0.31 0.00 0.00 62.40 61.98 3dfu h SER 15 CO 0.00 0.34 -0.60 -0.55 -0.87 0.00 0.00 176.83 175.14 3dfu s SER 16 N -6.35 5.44 -0.01 4.97 0.15 -1.26 -4.70 113.70 111.94 3dfu s SER 16 Ca 0.04 0.08 0.17 0.00 0.70 0.00 0.00 55.95 56.94 3dfu s SER 16 Cb 0.08 -1.50 0.51 0.00 -1.71 0.00 0.00 66.02 63.39 3dfu s SER 16 CO 0.71 0.28 1.43 0.35 1.20 0.00 0.00 173.24 177.20 3dfu n THR 17 N 1.28 1.08 0.16 6.45 -2.24 -1.26 -4.61 114.28 115.14 3dfu n THR 17 Ca -0.14 -1.03 0.02 0.00 -2.27 0.00 0.00 64.05 60.63 3dfu n THR 17 Cb 0.53 0.46 0.35 0.00 -2.10 0.00 0.00 70.33 69.56 3dfu n THR 17 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 3dfu h VAL 18 N 3.31 1.25 -4.04 2.28 2.07 -1.95 -3.53 116.25 115.64 3dfu h VAL 18 Ca 0.00 -1.19 0.00 0.00 0.82 0.00 0.00 66.70 66.33 3dfu h VAL 18 Cb 0.93 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 32.27 3dfu h VAL 18 CO 0.02 0.35 -0.71 0.59 0.02 0.00 0.00 177.57 177.83 3dfu n ASN 19 N -4.13 -6.71 0.00 0.57 3.02 -1.26 -4.87 115.26 101.88 3dfu n ASN 19 Ca -0.02 1.31 0.00 0.00 -0.03 0.00 0.00 54.58 55.84 3dfu n ASN 19 Cb 0.38 -4.20 0.00 0.00 -0.61 0.00 0.00 39.78 35.36 3dfu n ASN 19 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3dfu n ALA 21 N 1.60 0.00 -0.07 5.41 0.00 -1.26 -1.54 120.51 124.65 3dfu n ALA 21 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 3dfu n ALA 21 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 3dfu n ALA 21 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3dfu h GLU 22 N 0.00 0.31 0.24 0.00 4.81 -1.98 -0.67 114.58 117.29 3dfu h GLU 22 Ca 0.00 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.21 3dfu h GLU 22 Cb 0.00 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.30 3dfu h GLU 22 CO 0.00 0.20 -0.18 0.87 -0.73 0.00 0.00 179.01 179.18 3dfu h LYS 23 N 0.32 -0.41 -0.61 1.92 1.57 -1.62 0.17 116.57 117.91 3dfu h LYS 23 Ca 0.10 0.03 -0.08 0.00 -1.87 0.00 0.00 60.65 58.83 3dfu h LYS 23 Cb 0.00 0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 3dfu h LYS 23 CO -0.05 -0.27 0.05 -0.07 -0.57 0.00 0.00 179.45 178.54 3dfu h LEU 24 N -0.42 1.00 -1.30 2.94 3.38 -1.82 -2.33 115.31 116.75 3dfu h LEU 24 Ca -0.02 -0.25 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 3dfu h LEU 24 Cb 0.37 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 3dfu h LEU 24 CO 0.00 1.02 0.32 -0.78 0.09 0.00 0.00 178.44 179.09 3dfu h ASP 25 N 0.96 0.71 0.38 -0.43 1.82 -0.99 -2.83 116.42 116.04 3dfu h ASP 25 Ca 0.18 -0.05 -0.01 0.00 -0.39 0.00 0.00 57.03 56.76 3dfu h ASP 25 Cb 0.48 -0.18 -0.00 0.00 0.68 0.00 0.00 39.33 40.31 3dfu h ASP 25 CO 0.02 0.57 -0.06 0.77 -1.61 0.00 0.00 179.24 178.93 3dfu h SER 26 N 0.80 0.00 -0.57 2.28 4.64 -0.38 -2.50 113.55 117.82 3dfu h SER 26 Ca 0.21 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.53 3dfu h SER 26 Cb 0.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.11 3dfu h SER 26 CO -0.03 0.06 0.00 1.33 -0.87 0.00 0.00 176.83 177.32 3dfu n VAL 27 N -3.41 1.63 -0.32 0.95 0.24 -1.11 -4.98 118.33 111.34 3dfu n VAL 27 Ca -0.02 -1.21 0.00 0.00 -2.04 0.00 0.00 64.34 61.07 3dfu n VAL 27 Cb 0.20 0.20 0.00 0.00 -1.47 0.00 0.00 33.84 32.77 3dfu n VAL 27 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3dfu n GLY 28 N 0.93 0.73 3.78 7.63 0.00 -0.94 -5.07 105.19 112.24 3dfu n GLY 28 Ca 0.23 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.93 3dfu n GLY 28 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dfu s HIS 29 N -2.40 2.75 -0.62 1.61 3.76 -1.08 -4.80 115.29 114.51 3dfu s HIS 29 Ca 0.00 1.52 -0.18 0.00 -0.15 0.00 0.00 55.06 56.25 3dfu s HIS 29 Cb 0.00 -3.03 0.12 0.00 1.11 0.00 0.00 32.58 30.78 3dfu s HIS 29 CO 0.00 -1.58 0.70 0.71 -0.85 0.00 0.00 174.74 173.72 3dfu s TYR 30 N -2.79 3.09 -0.18 1.40 2.02 -0.07 -4.49 117.35 116.33 3dfu s TYR 30 Ca 0.62 -1.10 -0.05 0.00 -0.37 0.00 0.00 57.07 56.16 3dfu s TYR 30 Cb -0.17 -3.99 -0.03 0.00 -0.40 0.00 0.00 41.96 37.38 3dfu s TYR 30 CO 0.51 -1.25 0.01 0.08 -1.57 0.00 0.00 175.55 173.33 3dfu s VAL 31 N 2.35 4.17 -0.08 0.71 1.01 -1.26 0.27 120.40 127.57 3dfu s VAL 31 Ca 0.12 -0.25 0.02 0.00 0.00 0.00 0.00 61.98 61.87 3dfu s VAL 31 Cb -0.23 -2.87 0.01 0.00 0.00 0.00 0.00 36.38 33.29 3dfu s VAL 31 CO 0.04 0.45 -0.12 -0.89 0.00 0.00 0.00 175.10 174.58 3dfu s THR 32 N 0.66 1.20 0.04 3.92 2.01 -0.12 -4.99 115.64 118.36 3dfu s THR 32 Ca 0.00 -0.49 -0.30 0.00 0.31 0.00 0.00 61.69 61.21 3dfu s THR 32 Cb -0.14 -1.11 -0.04 0.00 0.01 0.00 0.00 72.50 71.22 3dfu s THR 32 CO 0.02 0.38 1.04 -0.69 -0.69 0.00 0.00 174.62 174.68 3dfu s VAL 33 N 0.87 4.55 0.12 3.82 1.01 -1.26 -1.01 120.40 128.49 3dfu s VAL 33 Ca -0.10 1.87 0.04 0.00 0.00 0.00 0.00 61.98 63.78 3dfu s VAL 33 Cb -0.15 -4.20 -0.04 0.00 0.00 0.00 0.00 36.38 31.99 3dfu s VAL 33 CO 0.01 0.17 0.11 -0.76 0.00 0.00 0.00 175.10 174.63 3dfu s LEU 34 N 0.84 3.83 -0.00 3.92 1.43 0.54 -4.85 118.68 124.40 3dfu s LEU 34 Ca 0.53 -0.04 0.02 0.00 -1.03 0.00 0.00 54.13 53.61 3dfu s LEU 34 Cb -0.24 -2.48 -0.03 0.00 0.03 0.00 0.00 46.19 43.47 3dfu s LEU 34 CO 0.29 0.13 0.05 1.41 0.23 0.00 0.00 176.35 178.46 3dfu n HIS 35 N 0.10 0.00 -4.45 0.29 8.25 -1.26 -4.66 115.22 113.49 3dfu n HIS 35 Ca -0.08 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.18 3dfu n HIS 35 Cb 0.53 -0.04 -0.15 0.00 1.12 0.00 0.00 29.99 31.45 3dfu n HIS 35 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3dfu s ALA 36 N -2.02 0.88 0.30 -1.41 0.00 -1.26 -5.06 121.76 113.19 3dfu s ALA 36 Ca -0.01 -0.44 0.05 0.00 0.00 0.00 0.00 51.96 51.57 3dfu s ALA 36 Cb 0.01 -0.24 0.73 0.00 0.00 0.00 0.00 23.12 23.63 3dfu s ALA 36 CO 0.09 0.20 1.76 -1.35 0.00 0.00 0.00 175.76 176.46 3dfu h PRO 37 N 5.96 0.66 0.00 0.00 0.11 -1.96 -1.32 132.00 135.45 3dfu h PRO 37 Ca -0.32 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.75 3dfu h PRO 37 Cb 1.17 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.13 3dfu h PRO 37 CO 0.49 0.44 0.00 1.05 -0.21 0.00 0.00 178.00 179.77 3dfu h GLU 38 N 0.68 0.00 0.00 1.05 9.09 -1.97 -3.04 114.58 120.38 3dfu h GLU 38 Ca 0.57 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.98 3dfu h GLU 38 Cb 0.93 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.03 3dfu h GLU 38 CO -0.41 0.00 0.00 -0.25 0.05 0.00 0.00 179.01 178.40 3dfu n ASP 39 N -3.01 0.00 0.14 3.06 8.00 -0.50 -3.31 116.55 120.94 3dfu n ASP 39 Ca -0.01 -0.06 0.12 0.00 0.71 0.00 0.00 54.79 55.54 3dfu n ASP 39 Cb 0.16 -0.23 0.52 0.00 -0.02 0.00 0.00 41.12 41.54 3dfu n ASP 39 CO 0.00 0.00 0.00 0.16 -0.39 0.00 0.00 177.20 176.97 3dfu h ILE 40 N 0.00 0.00 -0.99 0.53 3.07 -1.72 -3.37 117.51 115.03 3dfu h ILE 40 Ca 0.00 -0.22 0.15 0.00 1.55 0.00 0.00 64.86 66.34 3dfu h ILE 40 Cb 0.13 0.94 -0.16 0.00 -0.27 0.00 0.00 36.82 37.46 3dfu h ILE 40 CO 0.00 0.00 -0.40 0.54 -1.05 0.00 0.00 178.15 177.24 3dfu n ARG 41 N -2.30 -0.25 0.21 0.16 5.12 -1.21 -1.13 116.66 117.27 3dfu n ARG 41 Ca 0.02 1.52 0.15 0.00 -1.93 0.00 0.00 57.85 57.60 3dfu n ARG 41 Cb 0.21 -2.26 0.52 0.00 -1.16 0.00 0.00 32.46 29.77 3dfu n ARG 41 CO 0.00 0.00 0.00 0.38 -1.93 0.00 0.00 177.63 176.08 3dfu h ASP 42 N 0.00 0.00 -3.54 0.55 -0.00 -1.90 -3.47 116.42 108.06 3dfu h ASP 42 Ca 0.33 0.00 -0.52 0.00 -0.00 0.00 0.00 57.03 56.84 3dfu h ASP 42 Cb 0.58 0.00 -0.03 0.00 -0.00 0.00 0.00 39.33 39.88 3dfu h ASP 42 CO -0.98 0.00 0.09 -0.36 -0.00 0.00 0.00 179.24 177.98 3dfu s PHE 43 N -3.43 3.64 -0.10 4.15 0.08 -0.28 -4.99 117.98 117.04 3dfu s PHE 43 Ca 0.04 1.35 -0.00 0.00 0.12 0.00 0.00 56.93 58.43 3dfu s PHE 43 Cb 0.09 -2.59 -0.25 0.00 -0.57 0.00 0.00 43.02 39.70 3dfu s PHE 43 CO 0.53 0.35 0.43 0.39 -0.10 0.00 0.00 175.22 176.81 3dfu n GLU 44 N 0.73 0.72 -4.64 0.44 1.02 -0.17 -4.85 120.64 113.90 3dfu n GLU 44 Ca -0.03 0.26 -0.27 0.00 -0.02 0.00 0.00 57.16 57.10 3dfu n GLU 44 Cb 0.51 -1.72 -0.17 0.00 -0.02 0.00 0.00 31.44 30.04 3dfu n GLU 44 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 3dfu s LEU 45 N -6.73 1.74 -0.19 -4.62 2.96 -0.93 -4.64 118.68 106.28 3dfu s LEU 45 Ca -0.17 -0.39 -0.02 0.00 -0.22 0.00 0.00 54.13 53.32 3dfu s LEU 45 Cb 0.07 -1.03 -0.01 0.00 0.50 0.00 0.00 46.19 45.72 3dfu s LEU 45 CO 0.78 0.05 -0.08 -0.69 -1.32 0.00 0.00 176.35 175.08 3dfu s VAL 46 N 0.75 3.18 -0.19 1.68 1.01 -1.26 -1.10 120.40 124.48 3dfu s VAL 46 Ca -0.12 -0.58 -0.05 0.00 0.00 0.00 0.00 61.98 61.24 3dfu s VAL 46 Cb -0.16 -2.41 -0.02 0.00 0.00 0.00 0.00 36.38 33.79 3dfu s VAL 46 CO 0.02 0.47 -0.01 -0.69 0.00 0.00 0.00 175.10 174.89 3dfu s VAL 47 N 1.09 3.91 -0.90 2.92 1.01 0.23 -1.19 120.40 127.46 3dfu s VAL 47 Ca 0.01 -0.34 -0.15 0.00 0.00 0.00 0.00 61.98 61.50 3dfu s VAL 47 Cb -0.15 -2.75 0.19 0.00 0.00 0.00 0.00 36.38 33.68 3dfu s VAL 47 CO -0.02 0.45 0.94 -0.63 0.00 0.00 0.00 175.10 175.84 3dfu s ILE 48 N 0.82 5.34 -1.14 2.22 1.01 0.60 -0.69 121.20 129.37 3dfu s ILE 48 Ca 0.00 -2.27 -0.07 0.00 0.00 0.00 0.00 60.65 58.30 3dfu s ILE 48 Cb -0.14 -4.60 0.26 0.00 0.01 0.00 0.00 42.46 37.99 3dfu s ILE 48 CO 0.02 -1.22 1.46 -0.67 0.00 0.00 0.00 174.94 174.53 3dfu n ASP 49 N 4.75 5.81 -3.53 3.58 2.03 -0.13 -2.14 116.55 126.93 3dfu n ASP 49 Ca 0.19 -3.21 -0.09 0.00 0.52 0.00 0.00 54.79 52.20 3dfu n ASP 49 Cb 0.47 -1.37 -0.02 0.00 -0.72 0.00 0.00 41.12 39.48 3dfu n ASP 49 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3dfu s ALA 50 N -1.32 -1.71 0.03 -1.67 0.00 -1.26 -4.22 121.76 111.61 3dfu s ALA 50 Ca 0.34 0.69 -0.17 0.00 0.00 0.00 0.00 51.96 52.82 3dfu s ALA 50 Cb 0.01 0.60 -0.32 0.00 0.00 0.00 0.00 23.12 23.41 3dfu s ALA 50 CO 0.03 -0.77 1.03 1.25 0.00 0.00 0.00 175.76 177.29 3dfu h HIS 51 N 2.00 0.92 0.00 0.00 2.76 -1.91 -3.39 115.15 115.53 3dfu h HIS 51 Ca -0.26 -0.63 -0.54 0.00 -2.20 0.00 0.00 60.37 56.74 3dfu h HIS 51 Cb 1.26 -0.06 0.02 0.00 1.55 0.00 0.00 27.41 30.18 3dfu h HIS 51 CO 0.27 1.48 2.99 0.41 -1.30 0.00 0.00 177.93 181.78 3dfu n GLY 52 N 1.55 3.51 0.09 5.26 0.00 -1.26 -4.70 105.19 109.64 3dfu n GLY 52 Ca -0.15 -1.19 -0.11 0.00 0.00 0.00 0.00 46.02 44.57 3dfu n GLY 52 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3dfu h VAL 53 N 3.54 1.17 -1.00 1.61 2.07 -1.97 -2.88 116.25 118.80 3dfu h VAL 53 Ca 0.60 -0.53 0.13 0.00 0.82 0.00 0.00 66.70 67.72 3dfu h VAL 53 Cb 0.33 1.29 -0.09 0.00 -1.52 0.00 0.00 31.29 31.30 3dfu h VAL 53 CO 1.68 0.16 0.63 1.05 0.02 0.00 0.00 177.57 181.10 3dfu h GLU 54 N 0.03 0.93 -0.53 1.57 9.09 -1.89 0.93 114.58 124.72 3dfu h GLU 54 Ca 0.04 -0.06 -0.01 0.00 0.05 0.00 0.00 59.36 59.38 3dfu h GLU 54 Cb 0.21 -0.21 -0.02 0.00 -1.65 0.00 0.00 28.75 27.07 3dfu h GLU 54 CO -0.00 0.62 0.28 0.78 0.05 0.00 0.00 179.01 180.73 3dfu h GLY 55 N 0.96 0.79 1.03 1.06 0.00 -1.91 -1.27 103.07 103.74 3dfu h GLY 55 Ca 0.51 -0.37 -0.09 0.00 0.00 0.00 0.00 47.33 47.38 3dfu h GLY 55 CO -0.28 0.35 -0.05 -0.97 0.00 0.00 0.00 176.54 175.59 3dfu h TYR 56 N 0.70 1.01 -0.89 5.60 0.05 -1.00 -2.58 116.97 119.87 3dfu h TYR 56 Ca 0.18 -0.20 0.01 0.00 0.05 0.00 0.00 58.73 58.78 3dfu h TYR 56 Cb 0.07 -0.26 -0.04 0.00 1.01 0.00 0.00 36.73 37.51 3dfu h TYR 56 CO -0.01 0.96 0.59 0.28 -1.05 0.00 0.00 178.16 178.93 3dfu h VAL 57 N 0.78 1.22 -0.12 -2.88 2.07 -0.68 0.51 116.25 117.15 3dfu h VAL 57 Ca 0.13 -0.41 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 3dfu h VAL 57 Cb 0.59 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.28 3dfu h VAL 57 CO 0.04 0.22 0.06 -0.08 0.02 0.00 0.00 177.57 177.83 3dfu h GLU 58 N 1.20 0.16 -0.60 1.57 4.22 -1.14 -0.47 114.58 119.52 3dfu h GLU 58 Ca 0.33 -0.02 -0.08 0.00 0.08 0.00 0.00 59.36 59.66 3dfu h GLU 58 Cb -0.13 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.07 3dfu h GLU 58 CO -0.07 0.19 0.05 0.87 -2.18 0.00 0.00 179.01 177.87 3dfu h LYS 59 N 0.09 1.03 0.00 1.92 1.57 -1.18 -3.20 116.57 116.80 3dfu h LYS 59 Ca 0.04 -0.30 -0.13 0.00 -1.87 0.00 0.00 60.65 58.39 3dfu h LYS 59 Cb 0.08 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 3dfu h LYS 59 CO -0.01 0.99 -0.63 -0.07 -0.57 0.00 0.00 179.45 179.16 3dfu h LEU 60 N 0.93 0.00 -0.87 2.94 3.38 -0.85 -3.38 115.31 117.45 3dfu h LEU 60 Ca 0.18 0.00 0.20 0.00 0.09 0.00 0.00 57.88 58.35 3dfu h LEU 60 Cb 0.49 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 41.08 3dfu h LEU 60 CO 0.02 0.63 -0.07 0.28 0.09 0.00 0.00 178.44 179.39 3dfu h SER 61 N 0.00 -0.56 0.06 -0.43 0.02 -1.07 -0.36 113.55 111.22 3dfu h SER 61 Ca -0.01 0.25 -0.05 0.00 -0.84 0.00 0.00 61.79 61.14 3dfu h SER 61 Cb 1.39 0.46 -0.01 0.00 0.14 0.00 0.00 62.40 64.38 3dfu h SER 61 CO 0.08 -0.27 -0.15 0.00 -1.14 0.00 0.00 176.83 175.35 3dfu h ALA 62 N 1.86 1.53 0.00 3.77 0.00 -1.76 -3.25 119.26 121.40 3dfu h ALA 62 Ca 0.47 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3dfu h ALA 62 Cb 0.85 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.57 3dfu h ALA 62 CO -0.83 0.34 -1.19 1.19 0.00 0.00 0.00 179.25 178.76 3dfu n PHE 63 N -4.27 0.16 -1.76 0.00 3.72 -0.23 -4.98 117.46 110.11 3dfu n PHE 63 Ca -0.01 0.05 -0.41 0.00 -0.05 0.00 0.00 57.45 57.02 3dfu n PHE 63 Cb 0.27 -0.35 -0.01 0.00 -0.94 0.00 0.00 39.48 38.45 3dfu n PHE 63 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3dfu n ALA 64 N -1.83 2.58 -2.51 4.37 0.00 -0.72 -4.83 120.51 117.57 3dfu n ALA 64 Ca 0.01 0.36 -0.25 0.00 0.00 0.00 0.00 53.44 53.57 3dfu n ALA 64 Cb 0.43 -2.46 -0.10 0.00 0.00 0.00 0.00 19.45 17.32 3dfu n ALA 64 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3dfu s ARG 65 N -0.89 1.74 -0.05 0.00 1.81 -1.26 -4.92 118.95 115.39 3dfu s ARG 65 Ca 0.61 -1.88 -0.36 0.00 -1.72 0.00 0.00 55.73 52.38 3dfu s ARG 65 Cb -0.48 -1.59 -0.14 0.00 -0.45 0.00 0.00 34.95 32.28 3dfu s ARG 65 CO 0.52 0.15 1.67 -2.13 -0.68 0.00 0.00 175.30 174.82 3dfu n ARG 66 N -0.72 1.69 -0.51 3.54 0.63 -1.25 -2.10 116.66 117.94 3dfu n ARG 66 Ca -0.05 0.62 0.00 0.00 -0.92 0.00 0.00 57.85 57.49 3dfu n ARG 66 Cb 0.63 -2.36 0.00 0.00 0.45 0.00 0.00 32.46 31.18 3dfu n ARG 66 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3dfu n GLY 67 N 3.73 1.76 0.00 5.14 0.00 0.89 -4.98 105.19 111.74 3dfu n GLY 67 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 3dfu n GLY 67 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3dfu n GLN 68 N -2.00 1.27 0.00 1.61 6.02 -0.89 -4.72 117.38 118.66 3dfu n GLN 68 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 3dfu n GLN 68 Cb 0.00 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.26 3dfu n GLN 68 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 177.06 177.24 3dfu n PHE 70 N -0.42 0.00 -4.20 1.08 3.72 -0.40 -1.02 117.46 116.22 3dfu n PHE 70 Ca 0.00 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 57.19 3dfu n PHE 70 Cb 0.00 0.00 -0.16 0.00 -0.94 0.00 0.00 39.48 38.38 3dfu n PHE 70 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 176.76 175.54 3dfu s LEU 71 N 0.00 1.34 0.13 4.37 0.20 -0.33 -4.23 118.68 120.15 3dfu s LEU 71 Ca 0.00 -0.15 0.05 0.00 0.69 0.00 0.00 54.13 54.72 3dfu s LEU 71 Cb 0.00 -0.51 -0.04 0.00 -0.43 0.00 0.00 46.19 45.21 3dfu s LEU 71 CO 0.00 -0.05 0.03 -1.38 -0.29 0.00 0.00 176.35 174.67 3dfu s HIS 72 N 0.94 3.00 -1.56 5.38 -3.43 -1.26 -0.29 115.29 118.07 3dfu s HIS 72 Ca -0.11 -0.05 0.16 0.00 -0.80 0.00 0.00 55.06 54.27 3dfu s HIS 72 Cb -0.14 -1.49 0.40 0.00 -1.43 0.00 0.00 32.58 29.91 3dfu s HIS 72 CO 0.00 0.50 1.32 0.25 -2.00 0.00 0.00 174.74 174.81 3dfu n THR 73 N 0.17 0.79 -2.33 -5.38 -2.24 -0.91 -1.80 114.28 102.59 3dfu n THR 73 Ca -0.10 -0.90 -0.42 0.00 -2.27 0.00 0.00 64.05 60.36 3dfu n THR 73 Cb 0.53 0.68 -0.03 0.00 -2.10 0.00 0.00 70.33 69.41 3dfu n THR 73 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 3dfu s SER 74 N -1.08 6.91 0.29 3.42 0.15 -1.26 -4.55 113.70 117.58 3dfu s SER 74 Ca 0.32 1.91 0.05 0.00 0.70 0.00 0.00 55.95 58.93 3dfu s SER 74 Cb 0.17 -2.55 0.45 0.00 -1.71 0.00 0.00 66.02 62.38 3dfu s SER 74 CO 0.23 -0.72 1.71 0.25 1.20 0.00 0.00 173.24 175.91 3dfu h LEU 75 N 8.99 0.32 -0.00 3.45 5.85 -1.94 -3.30 115.31 128.68 3dfu h LEU 75 Ca -0.33 -0.12 -0.18 0.00 0.84 0.00 0.00 57.88 58.09 3dfu h LEU 75 Cb 1.15 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 42.07 3dfu h LEU 75 CO 0.93 0.66 -0.84 0.71 -0.34 0.00 0.00 178.44 179.56 3dfu h THR 76 N 0.26 1.44 -3.58 1.05 1.35 -1.92 -3.44 112.91 108.07 3dfu h THR 76 Ca 0.03 -3.03 -0.52 0.00 -0.55 0.00 0.00 66.41 62.34 3dfu h THR 76 Cb 0.77 2.71 -0.02 0.00 -1.73 0.00 0.00 68.15 69.88 3dfu h THR 76 CO 0.06 0.82 0.30 -1.00 -0.25 0.00 0.00 175.52 175.45 3dfu s HIS 77 N -2.79 3.85 0.69 4.73 3.76 -1.24 -4.62 115.29 119.66 3dfu s HIS 77 Ca 0.02 1.75 -0.07 0.00 -0.15 0.00 0.00 55.06 56.61 3dfu s HIS 77 Cb 0.09 -2.96 0.05 0.00 1.11 0.00 0.00 32.58 30.87 3dfu s HIS 77 CO 0.80 0.31 1.01 0.20 -0.85 0.00 0.00 174.74 176.20 3dfu s GLY 78 N -0.41 1.67 0.47 -2.22 0.00 -1.26 -4.93 107.32 100.64 3dfu s GLY 78 Ca 0.43 -0.87 0.19 0.00 0.00 0.00 0.00 44.72 44.46 3dfu s GLY 78 CO 0.29 -0.48 2.02 1.19 0.00 0.00 0.00 173.10 176.11 3dfu h ILE 79 N -0.56 0.95 0.00 0.90 6.09 -1.96 -3.06 117.51 119.87 3dfu h ILE 79 Ca -0.45 -0.60 -0.00 0.00 -1.37 0.00 0.00 64.86 62.44 3dfu h ILE 79 Cb 1.31 1.34 -0.00 0.00 0.47 0.00 0.00 36.82 39.94 3dfu h ILE 79 CO 0.61 0.16 -0.00 0.71 -3.07 0.00 0.00 178.15 176.56 3dfu h THR 80 N 0.00 0.14 0.00 2.19 1.35 -1.98 -3.35 112.91 111.25 3dfu h THR 80 Ca -0.00 -0.01 0.00 0.00 -0.55 0.00 0.00 66.41 65.85 3dfu h THR 80 Cb 0.33 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 3dfu h THR 80 CO 0.02 0.00 0.00 0.55 -0.25 0.00 0.00 175.52 175.84 3dfu n VAL 81 N -3.28 0.00 0.00 6.82 3.14 -1.16 -4.67 118.33 119.18 3dfu n VAL 81 Ca -0.03 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.35 3dfu n VAL 81 Cb 0.08 -0.65 0.00 0.00 -1.06 0.00 0.00 33.84 32.21 3dfu n VAL 81 CO 0.00 0.00 0.00 0.47 -6.46 0.00 0.00 176.83 170.84 3dfu n ASP 83 N 1.39 0.00 -0.25 6.55 8.00 -1.26 -4.86 116.55 126.12 3dfu n ASP 83 Ca 0.00 0.00 0.21 0.00 0.71 0.00 0.00 54.79 55.71 3dfu n ASP 83 Cb 0.00 0.00 0.54 0.00 -0.02 0.00 0.00 41.12 41.64 3dfu n ASP 83 CO 0.00 0.00 0.00 -0.65 -0.39 0.00 0.00 177.20 176.16 3dfu h PRO 84 N 0.00 0.34 0.00 -0.24 0.11 -1.96 0.24 132.00 130.49 3dfu h PRO 84 Ca 0.00 -0.02 -0.25 0.00 0.11 0.00 0.00 66.00 65.84 3dfu h PRO 84 Cb 0.00 -0.08 0.01 0.00 0.11 0.00 0.00 31.00 31.05 3dfu h PRO 84 CO 0.00 0.22 -1.01 -0.07 -0.21 0.00 0.00 178.00 176.93 3dfu h LEU 85 N 0.35 0.75 -0.53 2.35 3.38 -1.90 -2.92 115.31 116.78 3dfu h LEU 85 Ca 0.49 -0.60 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 3dfu h LEU 85 Cb 1.32 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.82 3dfu h LEU 85 CO -0.17 1.40 0.30 -0.08 0.09 0.00 0.00 178.44 179.98 3dfu h GLU 86 N 0.32 0.74 -0.39 1.13 4.22 -1.54 -1.18 114.58 117.87 3dfu h GLU 86 Ca -0.11 -0.08 0.08 0.00 0.08 0.00 0.00 59.36 59.33 3dfu h GLU 86 Cb 1.65 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.74 3dfu h GLU 86 CO 0.19 0.56 0.27 1.15 -2.18 0.00 0.00 179.01 179.00 3dfu h THR 87 N 0.72 0.90 -0.05 0.32 2.02 -1.02 -0.99 112.91 114.80 3dfu h THR 87 Ca 0.19 -0.07 0.00 0.00 0.77 0.00 0.00 66.41 67.30 3dfu h THR 87 Cb 0.03 0.69 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 3dfu h THR 87 CO -0.03 0.04 0.00 -1.20 0.37 0.00 0.00 175.52 174.69 3dfu n SER 88 N -4.46 0.52 0.00 4.18 7.64 -0.94 -4.90 113.62 115.65 3dfu n SER 88 Ca 0.06 -1.52 0.00 0.00 1.01 0.00 0.00 58.87 58.42 3dfu n SER 88 Cb 0.33 -0.03 0.00 0.00 -1.01 0.00 0.00 64.21 63.49 3dfu n SER 88 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3dfu n GLY 89 N 0.89 0.82 3.92 0.23 0.00 -0.38 -3.94 105.19 106.73 3dfu n GLY 89 Ca 0.14 -0.19 -0.26 0.00 0.00 0.00 0.00 46.02 45.72 3dfu n GLY 89 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3dfu s GLY 90 N -2.17 1.50 -0.41 -0.02 0.00 -0.49 -0.08 107.32 105.66 3dfu s GLY 90 Ca 0.00 -0.68 -0.10 0.00 0.00 0.00 0.00 44.72 43.95 3dfu s GLY 90 CO 0.00 -0.51 0.25 -0.42 0.00 0.00 0.00 173.10 172.43 3dfu s ILE 91 N -2.70 4.30 0.25 0.90 1.01 -0.19 -4.34 121.20 120.43 3dfu s ILE 91 Ca 0.48 -1.31 0.03 0.00 0.00 0.00 0.00 60.65 59.85 3dfu s ILE 91 Cb -0.10 -3.60 -0.03 0.00 0.01 0.00 0.00 42.46 38.74 3dfu s ILE 91 CO 0.43 -0.47 0.40 0.68 0.00 0.00 0.00 174.94 175.98 3dfu s VAL 92 N 1.45 5.22 -0.14 2.92 -7.23 -1.26 -1.27 120.40 120.09 3dfu s VAL 92 Ca 0.03 -0.76 -0.26 0.00 -1.81 0.00 0.00 61.98 59.18 3dfu s VAL 92 Cb -0.22 -3.83 0.06 0.00 0.56 0.00 0.00 36.38 32.94 3dfu s VAL 92 CO 0.03 -0.34 0.64 -0.94 -0.31 0.00 0.00 175.10 174.18 3dfu s SER 94 N -3.83 -0.64 -0.16 4.85 1.04 -0.17 -3.88 113.70 110.91 3dfu s SER 94 Ca 0.36 0.95 -0.07 0.00 0.48 0.00 0.00 55.95 57.66 3dfu s SER 94 Cb -0.10 0.89 0.07 0.00 0.10 0.00 0.00 66.02 66.98 3dfu s SER 94 CO 0.31 -0.43 0.37 0.00 0.98 0.00 0.00 173.24 174.47 3dfu s ALA 95 N -0.51 -0.95 -0.05 5.32 0.00 -0.74 -1.55 121.76 123.28 3dfu s ALA 95 Ca -0.06 1.37 0.01 0.00 0.00 0.00 0.00 51.96 53.27 3dfu s ALA 95 Cb -0.03 -1.02 0.02 0.00 0.00 0.00 0.00 23.12 22.10 3dfu s ALA 95 CO 0.05 -0.45 -0.03 -1.58 0.00 0.00 0.00 175.76 173.75 3dfu s HIS 96 N 1.88 0.67 -0.03 0.00 2.46 -0.10 -4.18 115.29 115.99 3dfu s HIS 96 Ca -0.06 -0.17 -0.27 0.00 0.47 0.00 0.00 55.06 55.03 3dfu s HIS 96 Cb -0.10 -0.65 -0.03 0.00 -0.13 0.00 0.00 32.58 31.66 3dfu s HIS 96 CO -0.12 -0.21 0.86 -1.25 -2.47 0.00 0.00 174.74 171.56 3dfu s PRO 97 N 1.12 4.50 0.00 2.88 0.04 -1.26 -0.85 135.00 141.43 3dfu s PRO 97 Ca -0.08 1.19 0.19 0.00 0.04 0.00 0.00 61.00 62.33 3dfu s PRO 97 Cb -0.14 -3.46 0.14 0.00 0.04 0.00 0.00 34.50 31.08 3dfu s PRO 97 CO -0.01 -0.01 1.08 0.44 0.04 0.00 0.00 177.00 178.54 3dfu n ILE 98 N 3.87 0.00 0.00 0.56 -5.35 0.11 -4.98 119.36 113.56 3dfu n ILE 98 Ca 0.03 -0.49 0.00 0.00 -0.27 0.00 0.00 62.75 62.02 3dfu n ILE 98 Cb 0.51 1.37 0.00 0.00 -1.74 0.00 0.00 39.64 39.79 3dfu n ILE 98 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3dfu n GLY 99 N 1.06 3.17 2.96 3.28 0.00 -1.24 -4.96 105.19 109.46 3dfu n GLY 99 Ca 0.11 -1.90 -0.21 0.00 0.00 0.00 0.00 46.02 44.01 3dfu n GLY 99 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3dfu n GLN 100 N -0.66 -3.77 -2.10 1.61 1.13 -1.26 -1.69 117.38 110.64 3dfu n GLN 100 Ca 0.00 0.77 -0.21 0.00 -1.94 0.00 0.00 57.00 55.62 3dfu n GLN 100 Cb 0.00 -5.54 -0.04 0.00 0.11 0.00 0.00 30.24 24.77 3dfu n GLN 100 CO 0.00 0.00 0.00 -0.25 -1.44 0.00 0.00 177.06 175.37 3dfu n ASP 101 N -2.31 -5.73 -4.82 1.08 8.00 -1.26 -4.97 116.55 106.54 3dfu n ASP 101 Ca -0.11 0.18 -0.36 0.00 0.71 0.00 0.00 54.79 55.21 3dfu n ASP 101 Cb 0.61 -4.86 -0.07 0.00 -0.02 0.00 0.00 41.12 36.78 3dfu n ASP 101 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 3dfu s ARG 102 N -4.55 3.39 0.03 -1.24 1.81 -0.68 -1.43 118.95 116.27 3dfu s ARG 102 Ca 0.00 -0.20 0.04 0.00 -1.72 0.00 0.00 55.73 53.85 3dfu s ARG 102 Cb 0.00 -3.12 -0.02 0.00 -0.45 0.00 0.00 34.95 31.36 3dfu s ARG 102 CO 0.00 0.73 -0.13 -1.58 -0.68 0.00 0.00 175.30 173.64 3dfu s TRP 103 N -0.89 1.13 -0.25 -0.53 0.52 0.04 -0.71 118.94 118.25 3dfu s TRP 103 Ca 0.14 -0.33 -0.08 0.00 0.02 0.00 0.00 56.10 55.85 3dfu s TRP 103 Cb -0.12 -0.68 -0.03 0.00 -1.15 0.00 0.00 33.47 31.49 3dfu s TRP 103 CO 0.03 0.02 0.09 0.08 0.02 0.00 0.00 176.95 177.18 3dfu s VAL 104 N -0.76 4.49 0.09 4.03 1.01 -0.03 -0.75 120.40 128.48 3dfu s VAL 104 Ca 0.01 -0.11 0.04 0.00 0.00 0.00 0.00 61.98 61.92 3dfu s VAL 104 Cb -0.07 -3.10 -0.03 0.00 0.00 0.00 0.00 36.38 33.17 3dfu s VAL 104 CO 0.01 0.34 -0.11 0.00 0.00 0.00 0.00 175.10 175.34 3dfu s ALA 105 N 1.52 1.14 0.14 5.51 0.00 -1.26 -0.93 121.76 127.88 3dfu s ALA 105 Ca 0.06 -1.15 -0.14 0.00 0.00 0.00 0.00 51.96 50.73 3dfu s ALA 105 Cb -0.15 -0.00 0.02 0.00 0.00 0.00 0.00 23.12 22.99 3dfu s ALA 105 CO 0.05 0.01 0.37 -1.12 0.00 0.00 0.00 175.76 175.06 3dfu s SER 106 N -2.30 -0.12 0.27 0.00 0.01 -0.60 -4.96 113.70 106.00 3dfu s SER 106 Ca 0.04 -0.52 -0.20 0.00 1.31 0.00 0.00 55.95 56.59 3dfu s SER 106 Cb -0.04 0.46 0.02 0.00 0.21 0.00 0.00 66.02 66.67 3dfu s SER 106 CO 0.01 -0.88 0.67 0.00 0.41 0.00 0.00 173.24 173.45 3dfu s ALA 107 N -3.86 -1.06 -0.07 1.44 0.00 -1.26 -1.00 121.76 115.95 3dfu s ALA 107 Ca 0.07 -0.39 0.21 0.00 0.00 0.00 0.00 51.96 51.86 3dfu s ALA 107 Cb 0.02 0.89 -0.30 0.00 0.00 0.00 0.00 23.12 23.73 3dfu s ALA 107 CO -0.08 -1.00 0.48 1.28 0.00 0.00 0.00 175.76 176.44 3dfu n LEU 108 N -0.44 0.08 -4.27 0.00 4.77 -1.25 -4.93 117.00 110.96 3dfu n LEU 108 Ca -0.04 0.03 -0.14 0.00 -0.03 0.00 0.00 56.01 55.83 3dfu n LEU 108 Cb 0.60 0.05 -0.10 0.00 -2.33 0.00 0.00 43.42 41.64 3dfu n LEU 108 CO 0.16 0.05 -0.28 1.51 -1.33 0.00 0.00 177.39 177.50 3dfu s ASP 109 N -4.71 1.00 0.38 -1.43 1.47 -1.26 -5.06 116.67 107.04 3dfu s ASP 109 Ca -0.08 -1.31 0.05 0.00 1.18 0.00 0.00 52.55 52.40 3dfu s ASP 109 Cb 0.13 0.19 0.74 0.00 -0.34 0.00 0.00 42.92 43.64 3dfu s ASP 109 CO 0.89 -0.70 2.00 -0.08 0.68 0.00 0.00 175.17 177.97 3dfu h GLU 110 N 2.54 0.61 -0.14 2.11 4.81 -1.99 -0.97 114.58 121.55 3dfu h GLU 110 Ca -0.37 -0.06 -0.03 0.00 -0.13 0.00 0.00 59.36 58.77 3dfu h GLU 110 Cb 1.23 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 30.48 3dfu h GLU 110 CO 0.60 0.45 -0.03 1.25 -0.73 0.00 0.00 179.01 180.55 3dfu h LEU 111 N 0.62 0.27 -0.89 1.64 5.85 -1.99 -1.01 115.31 119.80 3dfu h LEU 111 Ca 0.16 -0.36 -0.03 0.00 0.84 0.00 0.00 57.88 58.48 3dfu h LEU 111 Cb 0.02 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 40.94 3dfu h LEU 111 CO -0.03 0.57 0.38 1.23 -0.34 0.00 0.00 178.44 180.25 3dfu h GLY 112 N -0.03 1.26 0.98 3.75 0.00 -1.83 -1.16 103.07 106.04 3dfu h GLY 112 Ca 0.04 -0.63 -0.00 0.00 0.00 0.00 0.00 47.33 46.73 3dfu h GLY 112 CO 0.01 0.60 0.17 0.83 0.00 0.00 0.00 176.54 178.16 3dfu h GLU 113 N 1.16 0.39 -0.22 4.80 5.08 -1.08 -1.13 114.58 123.59 3dfu h GLU 113 Ca 0.28 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.59 3dfu h GLU 113 Cb 0.13 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 3dfu h GLU 113 CO -0.03 0.30 0.08 1.15 -1.00 0.00 0.00 179.01 179.51 3dfu h THR 114 N 0.37 1.17 -0.21 1.13 2.02 -1.01 -2.45 112.91 113.93 3dfu h THR 114 Ca 0.10 -0.53 -0.00 0.00 0.77 0.00 0.00 66.41 66.75 3dfu h THR 114 Cb 0.01 1.11 -0.01 0.00 -1.74 0.00 0.00 68.15 67.52 3dfu h THR 114 CO -0.02 0.17 0.12 0.40 0.37 0.00 0.00 175.52 176.56 3dfu h ILE 115 N 0.20 1.10 -0.62 3.11 2.04 -1.13 -0.94 117.51 121.27 3dfu h ILE 115 Ca 0.07 -0.27 -0.07 0.00 1.00 0.00 0.00 64.86 65.60 3dfu h ILE 115 Cb 0.19 0.90 -0.03 0.00 -0.74 0.00 0.00 36.82 37.15 3dfu h ILE 115 CO -0.01 0.10 0.12 1.62 0.00 0.00 0.00 178.15 179.99 3dfu h VAL 116 N 0.24 1.25 -0.88 1.67 3.04 -1.23 0.18 116.25 120.52 3dfu h VAL 116 Ca 0.07 -0.95 -0.02 0.00 -1.01 0.00 0.00 66.70 64.80 3dfu h VAL 116 Cb 0.06 0.64 -0.04 0.00 -2.01 0.00 0.00 31.29 29.93 3dfu h VAL 116 CO -0.01 0.36 0.49 1.23 -1.01 0.00 0.00 177.57 178.62 3dfu h GLY 117 N 1.04 1.32 0.93 3.17 0.00 -1.28 0.19 103.07 108.43 3dfu h GLY 117 Ca 0.20 -0.59 -0.06 0.00 0.00 0.00 0.00 47.33 46.87 3dfu h GLY 117 CO 0.01 0.57 -0.02 1.41 0.00 0.00 0.00 176.54 178.50 3dfu h LEU 118 N 1.24 0.64 -0.09 3.11 3.38 -0.53 -1.11 115.31 121.95 3dfu h LEU 118 Ca 0.31 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 3dfu h LEU 118 Cb 0.02 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.60 3dfu h LEU 118 CO -0.05 0.81 0.04 -0.07 0.09 0.00 0.00 178.44 179.26 3dfu h LEU 119 N 0.46 0.11 -0.95 1.67 3.38 -0.78 -1.40 115.31 117.80 3dfu h LEU 119 Ca 0.10 -0.12 0.03 0.00 0.09 0.00 0.00 57.88 57.99 3dfu h LEU 119 Cb 0.49 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.16 3dfu h LEU 119 CO 0.02 0.20 0.62 0.58 0.09 0.00 0.00 178.44 179.95 3dfu h VAL 120 N 0.02 1.17 -0.65 1.22 2.07 -0.95 -2.47 116.25 116.66 3dfu h VAL 120 Ca 0.03 -0.41 -0.06 0.00 0.82 0.00 0.00 66.70 67.08 3dfu h VAL 120 Cb 0.11 -0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 29.71 3dfu h VAL 120 CO -0.00 0.22 0.17 1.23 0.02 0.00 0.00 177.57 179.21 3dfu h GLY 121 N 1.21 1.11 2.00 2.17 0.00 -0.96 -0.50 103.07 108.10 3dfu h GLY 121 Ca 0.38 -0.68 -0.03 0.00 0.00 0.00 0.00 47.33 47.00 3dfu h GLY 121 CO -0.12 0.64 -0.13 1.05 0.00 0.00 0.00 176.54 177.98 3dfu h GLU 122 N 0.96 0.00 -0.42 4.80 4.11 -1.02 -1.93 114.58 121.08 3dfu h GLU 122 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.64 3dfu h GLU 122 Cb 0.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.59 3dfu h GLU 122 CO -0.00 0.13 0.00 1.28 0.07 0.00 0.00 179.01 180.49 3dfu n LEU 123 N -3.25 0.93 -0.56 3.06 4.77 -0.95 -4.88 117.00 116.12 3dfu n LEU 123 Ca 0.01 -0.47 -0.07 0.00 -0.03 0.00 0.00 56.01 55.45 3dfu n LEU 123 Cb 0.39 -0.24 -0.03 0.00 -2.33 0.00 0.00 43.42 41.21 3dfu n LEU 123 CO 0.31 0.19 -0.07 0.61 -1.33 0.00 0.00 177.39 177.10 3dfu n GLY 124 N 0.43 0.93 3.99 -0.72 0.00 -0.72 -5.02 105.19 104.08 3dfu n GLY 124 Ca 0.03 -0.52 -0.19 0.00 0.00 0.00 0.00 46.02 45.34 3dfu n GLY 124 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3dfu s GLY 125 N -2.75 1.69 0.05 -0.02 0.00 -0.22 -4.89 107.32 101.18 3dfu s GLY 125 Ca 0.00 -1.52 0.04 0.00 0.00 0.00 0.00 44.72 43.24 3dfu s GLY 125 CO 0.00 -1.42 -0.13 -1.35 0.00 0.00 0.00 173.10 170.21 3dfu s SER 126 N -4.20 1.49 -0.10 1.64 1.04 -0.52 -4.10 113.70 108.95 3dfu s SER 126 Ca 0.47 -0.51 -0.16 0.00 0.48 0.00 0.00 55.95 56.23 3dfu s SER 126 Cb -0.09 -0.06 -0.05 0.00 0.10 0.00 0.00 66.02 65.92 3dfu s SER 126 CO 0.31 -0.04 0.40 -0.63 0.98 0.00 0.00 173.24 174.26 3dfu s ILE 127 N -1.06 5.19 -0.14 -1.02 1.01 -1.26 -0.78 121.20 123.15 3dfu s ILE 127 Ca -0.02 0.79 -0.04 0.00 0.00 0.00 0.00 60.65 61.38 3dfu s ILE 127 Cb -0.09 -3.73 -0.03 0.00 0.01 0.00 0.00 42.46 38.62 3dfu s ILE 127 CO 0.01 0.41 0.02 0.68 0.00 0.00 0.00 174.94 176.06 3dfu s VAL 128 N 0.16 4.41 -0.11 2.92 -7.23 0.07 -4.89 120.40 115.72 3dfu s VAL 128 Ca 0.22 -0.19 -0.27 0.00 -1.81 0.00 0.00 61.98 59.93 3dfu s VAL 128 Cb -0.15 -2.92 -0.02 0.00 0.56 0.00 0.00 36.38 33.85 3dfu s VAL 128 CO 0.09 0.53 0.90 -1.61 -0.31 0.00 0.00 175.10 174.70 3dfu s GLU 129 N -0.16 4.39 -0.04 4.82 0.41 -1.26 -4.45 118.70 122.42 3dfu s GLU 129 Ca 0.05 1.19 -0.01 0.00 -0.41 0.00 0.00 54.97 55.80 3dfu s GLU 129 Cb -0.12 -3.53 0.03 0.00 -1.78 0.00 0.00 34.13 28.72 3dfu s GLU 129 CO 0.02 -0.24 0.02 0.42 -0.49 0.00 0.00 175.26 174.99 3dfu s ILE 130 N 1.80 0.11 0.55 -1.63 -1.09 -1.26 -5.14 121.20 114.53 3dfu s ILE 130 Ca 0.44 0.21 -0.20 0.00 -2.23 0.00 0.00 60.65 58.86 3dfu s ILE 130 Cb -0.18 -0.27 -0.05 0.00 -1.58 0.00 0.00 42.46 40.38 3dfu s ILE 130 CO 0.17 0.17 1.23 0.00 -1.23 0.00 0.00 174.94 175.28 3dfu s ALA 131 N 1.55 2.72 0.25 9.38 0.00 -1.26 -4.92 121.76 129.48 3dfu s ALA 131 Ca -0.02 1.05 -0.04 0.00 0.00 0.00 0.00 51.96 52.95 3dfu s ALA 131 Cb -0.13 -3.45 0.45 0.00 0.00 0.00 0.00 23.12 19.99 3dfu s ALA 131 CO -0.03 -1.06 1.76 -0.44 0.00 0.00 0.00 175.76 175.99 3dfu h ASP 132 N 1.32 0.46 0.29 0.00 3.32 -2.00 -1.53 116.42 118.28 3dfu h ASP 132 Ca -0.50 0.08 0.00 0.00 0.02 0.00 0.00 57.03 56.63 3dfu h ASP 132 Cb 1.28 0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.85 3dfu h ASP 132 CO 0.57 0.21 0.00 0.47 -1.72 0.00 0.00 179.24 178.77 3dfu n ASP 133 N -4.89 0.44 -0.09 6.45 9.92 -1.26 -2.46 116.55 124.66 3dfu n ASP 133 Ca 0.15 0.66 0.10 0.00 -0.53 0.00 0.00 54.79 55.17 3dfu n ASP 133 Cb 0.38 -0.73 -0.08 0.00 -0.64 0.00 0.00 41.12 40.05 3dfu n ASP 133 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 3dfu n LYS 134 N -2.04 0.22 -0.20 -1.24 4.76 -0.58 -4.67 118.16 114.40 3dfu n LYS 134 Ca 0.00 -0.18 -0.05 0.00 -2.87 0.00 0.00 58.31 55.22 3dfu n LYS 134 Cb 0.11 -1.50 0.05 0.00 -1.84 0.00 0.00 35.03 31.85 3dfu n LYS 134 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3dfu h ARG 135 N 0.44 0.66 -0.32 1.97 3.08 -1.41 -0.79 114.38 118.01 3dfu h ARG 135 Ca 0.00 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 3dfu h ARG 135 Cb 0.55 -0.15 -0.01 0.00 0.08 0.00 0.00 29.97 30.43 3dfu h ARG 135 CO 0.00 0.44 0.13 0.00 -1.07 0.00 0.00 179.97 179.47 3dfu h ALA 136 N 1.25 0.41 0.00 0.04 0.00 -1.82 -1.67 119.26 117.48 3dfu h ALA 136 Ca 0.23 -0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.91 3dfu h ALA 136 Cb 0.03 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3dfu h ALA 136 CO -0.10 0.00 -0.51 -0.56 0.00 0.00 0.00 179.25 178.08 3dfu h GLN 137 N 0.37 0.00 -0.57 0.00 3.07 -1.84 -2.32 115.11 113.82 3dfu h GLN 137 Ca 0.11 0.00 -0.09 0.00 0.09 0.00 0.00 58.65 58.76 3dfu h GLN 137 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.71 3dfu h GLN 137 CO -0.01 0.51 0.01 1.25 0.09 0.00 0.00 178.83 180.68 3dfu h LEU 138 N 0.00 0.95 -0.31 0.06 5.85 -0.97 -0.90 115.31 119.98 3dfu h LEU 138 Ca -0.01 -0.25 0.00 0.00 0.84 0.00 0.00 57.88 58.47 3dfu h LEU 138 Cb 1.00 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.76 3dfu h LEU 138 CO 0.07 1.00 0.21 0.00 -0.34 0.00 0.00 178.44 179.37 3dfu h ALA 139 N 1.10 0.40 -0.63 1.25 0.00 -0.86 -1.83 119.26 118.69 3dfu h ALA 139 Ca 0.17 -0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.11 3dfu h ALA 139 Cb 0.51 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.12 3dfu h ALA 139 CO 0.03 -0.13 0.33 0.00 0.00 0.00 0.00 179.25 179.47 3dfu h ALA 140 N 1.11 0.83 -0.79 0.00 0.00 -1.15 -1.95 119.26 117.31 3dfu h ALA 140 Ca 0.12 0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 3dfu h ALA 140 Cb -0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 3dfu h ALA 140 CO -0.02 -0.01 0.32 0.00 0.00 0.00 0.00 179.25 179.54 3dfu h ALA 141 N 1.34 1.08 -0.24 0.00 0.00 -0.85 0.12 119.26 120.71 3dfu h ALA 141 Ca 0.29 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 3dfu h ALA 141 Cb 0.20 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3dfu h ALA 141 CO -0.19 0.66 -0.09 -0.07 0.00 0.00 0.00 179.25 179.55 3dfu h LEU 142 N 1.14 0.49 -0.84 0.00 3.38 -1.09 -1.86 115.31 116.53 3dfu h LEU 142 Ca 0.26 -0.39 0.01 0.00 0.09 0.00 0.00 57.88 57.85 3dfu h LEU 142 Cb 0.20 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 3dfu h LEU 142 CO -0.02 0.77 0.56 0.74 0.09 0.00 0.00 178.44 180.58 3dfu h THR 143 N 0.21 1.20 0.01 0.22 2.02 -1.20 -0.84 112.91 114.54 3dfu h THR 143 Ca 0.06 -0.39 0.01 0.00 0.77 0.00 0.00 66.41 66.85 3dfu h THR 143 Cb 0.58 -0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 66.95 3dfu h THR 143 CO 0.03 0.21 -0.04 0.22 0.37 0.00 0.00 175.52 176.31 3dfu h TYR 144 N 1.13 -0.09 -0.82 3.16 3.20 -0.90 -1.38 116.97 121.27 3dfu h TYR 144 Ca 0.31 0.00 0.03 0.00 3.14 0.00 0.00 58.73 62.21 3dfu h TYR 144 Cb -0.11 0.04 -0.04 0.00 1.54 0.00 0.00 36.73 38.15 3dfu h TYR 144 CO -0.01 -0.06 0.54 0.00 -1.64 0.00 0.00 178.16 176.99 3dfu h ALA 145 N 0.91 1.48 -0.28 1.82 0.00 -1.23 -2.22 119.26 119.74 3dfu h ALA 145 Ca 0.01 -0.04 0.07 0.00 0.00 0.00 0.00 54.91 54.95 3dfu h ALA 145 Cb 0.09 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 3dfu h ALA 145 CO -0.03 0.45 0.20 0.78 0.00 0.00 0.00 179.25 180.66 3dfu h GLY 146 N 1.04 0.07 2.00 0.00 0.00 -0.25 -1.99 103.07 103.94 3dfu h GLY 146 Ca 0.32 -0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.63 3dfu h GLY 146 CO -0.09 0.02 0.00 0.69 0.00 0.00 0.00 176.54 177.16 3dfu n PHE 147 N -4.47 0.24 0.02 5.60 3.72 -0.61 -1.81 117.46 120.16 3dfu n PHE 147 Ca 0.04 0.11 0.06 0.00 -0.05 0.00 0.00 57.45 57.60 3dfu n PHE 147 Cb 0.32 -0.67 0.47 0.00 -0.94 0.00 0.00 39.48 38.67 3dfu n PHE 147 CO 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 176.76 176.64 3dfu h LEU 148 N 0.00 0.38 -0.22 4.37 3.38 -1.50 -2.00 115.31 119.71 3dfu h LEU 148 Ca 0.00 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 3dfu h LEU 148 Cb 0.17 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 3dfu h LEU 148 CO 0.00 0.26 0.09 -1.28 0.09 0.00 0.00 178.44 177.60 3dfu h SER 149 N 0.44 0.31 -0.01 -0.43 0.87 -1.57 0.46 113.55 113.61 3dfu h SER 149 Ca 0.15 -0.17 0.03 0.00 -1.23 0.00 0.00 61.79 60.57 3dfu h SER 149 Cb 0.07 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 61.92 3dfu h SER 149 CO -0.04 0.39 -0.17 0.74 -0.53 0.00 0.00 176.83 177.23 3dfu h THR 150 N 0.21 0.59 -0.38 2.23 2.02 -1.61 -1.47 112.91 114.50 3dfu h THR 150 Ca 0.07 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.21 3dfu h THR 150 Cb 0.18 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.17 3dfu h THR 150 CO -0.01 0.00 0.06 0.25 0.37 0.00 0.00 175.52 176.20 3dfu h LEU 151 N -0.27 0.59 -0.44 2.58 5.85 -1.36 -1.49 115.31 120.77 3dfu h LEU 151 Ca 0.06 -0.26 -0.00 0.00 0.84 0.00 0.00 57.88 58.52 3dfu h LEU 151 Cb 0.34 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 3dfu h LEU 151 CO -0.17 0.70 0.26 -0.61 -0.34 0.00 0.00 178.44 178.28 3dfu h GLN 152 N 0.46 0.60 -0.32 1.25 4.15 -0.82 0.25 115.11 120.69 3dfu h GLN 152 Ca 0.11 -0.06 -0.05 0.00 0.77 0.00 0.00 58.65 59.43 3dfu h GLN 152 Cb 0.36 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 27.91 3dfu h GLN 152 CO 0.01 0.46 0.02 0.00 -1.93 0.00 0.00 178.83 177.39 3dfu h ARG 153 N 0.58 0.55 -0.42 1.69 3.08 -1.25 -0.73 114.38 117.88 3dfu h ARG 153 Ca 0.16 -0.16 -0.08 0.00 0.07 0.00 0.00 59.98 59.97 3dfu h ARG 153 Cb 0.02 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 3dfu h ARG 153 CO -0.03 0.67 -0.03 0.22 -1.07 0.00 0.00 179.97 179.72 3dfu h ASP 154 N 0.37 0.76 -0.45 7.04 3.58 -1.10 -1.48 116.42 125.14 3dfu h ASP 154 Ca 0.09 -0.33 -0.07 0.00 0.42 0.00 0.00 57.03 57.15 3dfu h ASP 154 Cb 0.40 -0.21 -0.02 0.00 1.72 0.00 0.00 39.33 41.22 3dfu h ASP 154 CO 0.01 0.91 0.03 0.00 -2.88 0.00 0.00 179.24 177.31 3dfu h ALA 155 N 0.88 1.09 -0.34 -0.78 0.00 -0.48 -1.84 119.26 117.80 3dfu h ALA 155 Ca 0.12 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 3dfu h ALA 155 Cb 0.54 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 3dfu h ALA 155 CO 0.03 0.58 -0.08 0.77 0.00 0.00 0.00 179.25 180.55 3dfu h SER 156 N 0.79 0.65 -0.58 0.00 0.02 -0.95 -1.12 113.55 112.36 3dfu h SER 156 Ca 0.16 -0.36 0.01 0.00 -0.84 0.00 0.00 61.79 60.75 3dfu h SER 156 Cb 0.43 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.76 3dfu h SER 156 CO 0.02 0.87 0.39 1.88 -1.14 0.00 0.00 176.83 178.84 3dfu h TYR 157 N 0.44 0.73 0.14 3.45 0.05 -1.20 -0.28 116.97 120.30 3dfu h TYR 157 Ca 0.09 0.02 -0.01 0.00 0.05 0.00 0.00 58.73 58.88 3dfu h TYR 157 Cb 0.58 -0.25 0.00 0.00 1.01 0.00 0.00 36.73 38.07 3dfu h TYR 157 CO 0.05 0.46 -0.07 0.35 -1.05 0.00 0.00 178.16 177.90 3dfu h PHE 158 N 0.79 -0.18 -0.44 4.88 3.57 -1.20 -2.82 116.94 121.54 3dfu h PHE 158 Ca 0.21 -0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.63 3dfu h PHE 158 Cb -0.09 0.06 -0.02 0.00 2.79 0.00 0.00 35.95 38.69 3dfu h PHE 158 CO -0.03 -0.01 -0.05 1.25 -2.23 0.00 0.00 178.31 177.24 3dfu h LEU 159 N -0.31 0.73 -0.72 0.59 5.85 -1.18 -2.77 115.31 117.50 3dfu h LEU 159 Ca -0.02 -0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.51 3dfu h LEU 159 Cb 0.24 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.08 3dfu h LEU 159 CO 0.03 0.83 0.00 -0.67 -0.34 0.00 0.00 178.44 178.29 3dfu n ASP 160 N -4.20 0.60 0.10 1.25 2.03 -0.12 -1.72 116.55 114.49 3dfu n ASP 160 Ca 0.02 0.66 0.05 0.00 0.52 0.00 0.00 54.79 56.04 3dfu n ASP 160 Cb 0.32 -0.78 0.49 0.00 -0.72 0.00 0.00 41.12 40.43 3dfu n ASP 160 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 3dfu h GLU 161 N 0.00 0.32 0.10 -0.67 5.08 -1.24 -1.20 114.58 116.98 3dfu h GLU 161 Ca 0.00 -0.03 -0.34 0.00 -1.00 0.00 0.00 59.36 58.00 3dfu h GLU 161 Cb 0.31 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 3dfu h GLU 161 CO 0.00 0.24 -1.84 0.74 -1.00 0.00 0.00 179.01 177.15 3dfu h PHE 162 N 0.33 0.39 0.16 4.33 0.04 -1.50 -3.42 116.94 117.28 3dfu h PHE 162 Ca 0.09 -0.29 -0.34 0.00 2.80 0.00 0.00 57.97 60.23 3dfu h PHE 162 Cb 0.01 -0.02 0.00 0.00 2.20 0.00 0.00 35.95 38.15 3dfu h PHE 162 CO 0.00 1.72 -1.72 -0.07 -0.60 0.00 0.00 178.31 177.65 3dfu h LEU 163 N -0.15 0.54 -1.22 1.54 3.38 -1.48 -3.49 115.31 114.42 3dfu h LEU 163 Ca -0.41 -0.82 -0.39 0.00 0.09 0.00 0.00 57.88 56.35 3dfu h LEU 163 Cb 1.89 -0.18 0.11 0.00 0.09 0.00 0.00 40.66 42.57 3dfu h LEU 163 CO 0.03 1.69 -0.74 0.61 0.09 0.00 0.00 178.44 180.13 3dfu n GLY 164 N 1.82 -0.45 3.02 0.83 0.00 -0.45 -4.96 105.19 104.98 3dfu n GLY 164 Ca -0.23 0.19 -0.01 0.00 0.00 0.00 0.00 46.02 45.97 3dfu n GLY 164 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3dfu s ASP 165 N -3.76 -1.46 0.39 1.61 -1.08 -1.26 -5.06 116.67 106.05 3dfu s ASP 165 Ca 0.35 -1.13 0.18 0.00 -0.52 0.00 0.00 52.55 51.43 3dfu s ASP 165 Cb -0.16 1.88 1.12 0.00 -1.46 0.00 0.00 42.92 44.30 3dfu s ASP 165 CO 0.75 -0.12 1.73 -0.65 0.52 0.00 0.00 175.17 177.41 3dfu h PRO 166 N 6.14 0.36 -0.29 4.34 0.11 -1.94 -0.24 132.00 140.47 3dfu h PRO 166 Ca 0.05 -0.02 -0.07 0.00 0.11 0.00 0.00 66.00 66.07 3dfu h PRO 166 Cb 1.15 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 3dfu h PRO 166 CO 0.06 0.24 -0.09 -0.44 -0.21 0.00 0.00 178.00 177.55 3dfu h ASP 167 N 0.37 0.58 -0.20 -2.05 3.32 -1.98 0.09 116.42 116.56 3dfu h ASP 167 Ca 0.65 -0.38 -0.04 0.00 0.02 0.00 0.00 57.03 57.29 3dfu h ASP 167 Cb 1.65 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 41.03 3dfu h ASP 167 CO -0.38 0.83 -0.02 0.58 -1.72 0.00 0.00 179.24 178.53 3dfu h VAL 168 N 0.34 1.27 -0.65 -1.35 2.07 -1.77 -1.94 116.25 114.21 3dfu h VAL 168 Ca 0.07 -0.94 0.07 0.00 0.82 0.00 0.00 66.70 66.71 3dfu h VAL 168 Cb 0.58 1.50 -0.06 0.00 -1.52 0.00 0.00 31.29 31.80 3dfu h VAL 168 CO 0.03 0.29 0.34 0.74 0.02 0.00 0.00 177.57 178.99 3dfu h THR 169 N 0.10 0.93 -0.72 2.57 2.02 -1.09 -1.06 112.91 115.67 3dfu h THR 169 Ca 0.05 -0.21 -0.00 0.00 0.77 0.00 0.00 66.41 67.02 3dfu h THR 169 Cb 0.44 0.25 -0.03 0.00 -1.74 0.00 0.00 68.15 67.06 3dfu h THR 169 CO 0.01 0.11 0.44 -1.28 0.37 0.00 0.00 175.52 175.18 3dfu h SER 170 N 0.63 0.85 -0.42 4.18 0.87 -0.88 -1.27 113.55 117.51 3dfu h SER 170 Ca 0.30 -0.05 -0.10 0.00 -1.23 0.00 0.00 61.79 60.70 3dfu h SER 170 Cb 0.23 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 61.96 3dfu h SER 170 CO -0.21 0.65 -0.14 0.44 -0.53 0.00 0.00 176.83 177.05 3dfu h ASP 171 N 0.98 0.84 -0.44 6.23 3.32 -0.79 -3.07 116.42 123.49 3dfu h ASP 171 Ca 0.26 -0.38 -0.03 0.00 0.02 0.00 0.00 57.03 56.90 3dfu h ASP 171 Cb -0.05 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.25 3dfu h ASP 171 CO -0.05 1.03 0.17 0.40 -1.72 0.00 0.00 179.24 179.08 3dfu h ILE 172 N 0.65 1.20 0.00 0.35 2.04 -1.15 -1.43 117.51 119.18 3dfu h ILE 172 Ca 0.10 -0.63 0.00 0.00 1.00 0.00 0.00 64.86 65.33 3dfu h ILE 172 Cb 0.68 0.80 0.00 0.00 -0.74 0.00 0.00 36.82 37.56 3dfu h ILE 172 CO 0.05 0.23 0.00 0.52 0.00 0.00 0.00 178.15 178.95 3dfu n VAL 173 N -4.61 0.03 0.00 1.67 0.31 -0.48 -0.89 118.33 114.35 3dfu n VAL 173 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 3dfu n VAL 173 Cb 0.15 -0.18 0.00 0.00 -0.91 0.00 0.00 33.84 32.90 3dfu n VAL 173 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3dfu n ASP 175 N 0.56 0.00 -0.32 4.52 2.03 -0.54 -1.54 116.55 121.26 3dfu n ASP 175 Ca 0.00 0.00 -0.01 0.00 0.52 0.00 0.00 54.79 55.30 3dfu n ASP 175 Cb 0.04 0.00 0.16 0.00 -0.72 0.00 0.00 41.12 40.60 3dfu n ASP 175 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 3dfu h SER 176 N 0.00 1.05 -0.06 1.67 0.02 -1.27 -0.65 113.55 114.31 3dfu h SER 176 Ca 0.00 -0.03 -0.18 0.00 -0.84 0.00 0.00 61.79 60.74 3dfu h SER 176 Cb 0.00 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 62.28 3dfu h SER 176 CO 0.00 0.76 -0.59 0.00 -1.14 0.00 0.00 176.83 175.86 3dfu h ALA 177 N 1.43 0.58 0.00 3.77 0.00 -1.54 -3.33 119.26 120.16 3dfu h ALA 177 Ca 0.33 -0.53 -0.17 0.00 0.00 0.00 0.00 54.91 54.54 3dfu h ALA 177 Cb -0.14 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3dfu h ALA 177 CO -0.07 0.69 -0.83 1.96 0.00 0.00 0.00 179.25 181.00 3dfu h GLN 178 N 0.50 0.00 -5.28 0.00 4.20 -1.75 -3.45 115.11 109.33 3dfu h GLN 178 Ca -0.00 0.00 -0.65 0.00 0.06 0.00 0.00 58.65 58.06 3dfu h GLN 178 Cb 1.17 0.00 -0.24 0.00 0.30 0.00 0.00 27.48 28.71 3dfu h GLN 178 CO 0.12 0.83 -0.71 -0.65 -0.67 0.00 0.00 178.83 177.75 3dfu s GLN 179 N -2.94 3.55 0.06 1.46 -1.52 -0.28 -5.09 119.66 114.89 3dfu s GLN 179 Ca 0.01 -0.59 -0.25 0.00 -1.95 0.00 0.00 55.36 52.58 3dfu s GLN 179 Cb 0.10 -2.82 -0.06 0.00 -0.22 0.00 0.00 33.01 30.01 3dfu s GLN 179 CO 0.79 0.20 0.78 0.12 -0.25 0.00 0.00 175.29 176.92 3dfu s PHE 180 N 0.45 3.75 -0.01 0.91 5.36 -1.26 -4.73 117.98 122.44 3dfu s PHE 180 Ca -0.06 1.50 0.05 0.00 -0.96 0.00 0.00 56.93 57.46 3dfu s PHE 180 Cb -0.15 -2.83 -0.01 0.00 -0.34 0.00 0.00 43.02 39.69 3dfu s PHE 180 CO 0.04 0.29 -0.16 -0.65 -1.46 0.00 0.00 175.22 173.28 3dfu s GLN 181 N -0.12 1.30 0.77 10.12 1.11 -1.26 -5.14 119.66 126.44 3dfu s GLN 181 Ca 0.39 -0.56 -0.13 0.00 0.01 0.00 0.00 55.36 55.07 3dfu s GLN 181 Cb -0.21 -1.24 0.06 0.00 -1.01 0.00 0.00 33.01 30.61 3dfu s GLN 181 CO 0.23 0.32 1.15 0.00 0.01 0.00 0.00 175.29 177.01 3dfu s ALA 182 N -0.32 2.06 0.38 6.09 0.00 -1.26 -4.96 121.76 123.75 3dfu s ALA 182 Ca 0.05 0.62 -0.27 0.00 0.00 0.00 0.00 51.96 52.36 3dfu s ALA 182 Cb -0.07 -3.39 -0.09 0.00 0.00 0.00 0.00 23.12 19.57 3dfu s ALA 182 CO -0.00 -1.95 1.26 -1.17 0.00 0.00 0.00 175.76 173.89 3dfu s LEU 183 N -5.62 4.27 0.00 0.00 2.96 -1.26 -5.01 118.68 114.03 3dfu s LEU 183 Ca 0.68 2.57 -0.22 0.00 -0.22 0.00 0.00 54.13 56.94 3dfu s LEU 183 Cb -0.23 -3.86 0.32 0.00 0.50 0.00 0.00 46.19 42.92 3dfu s LEU 183 CO 0.50 -0.70 1.01 -0.81 -1.32 0.00 0.00 176.35 175.03 3dfu n PRO 184 N 0.32 -3.65 -1.07 0.98 -0.04 -1.26 -5.00 135.00 125.28 3dfu n PRO 184 Ca 0.03 -1.64 -0.32 0.00 -0.04 0.00 0.00 63.50 61.53 3dfu n PRO 184 Cb 0.44 -1.69 0.12 0.00 -0.04 0.00 0.00 33.50 32.33 3dfu n PRO 184 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 3dfu s SER 185 N -4.02 3.77 0.22 3.54 1.04 -1.26 -4.73 113.70 112.27 3dfu s SER 185 Ca 0.69 2.09 -0.08 0.00 0.48 0.00 0.00 55.95 59.13 3dfu s SER 185 Cb -0.08 -2.56 0.28 0.00 0.10 0.00 0.00 66.02 63.76 3dfu s SER 185 CO 0.54 -2.53 1.80 0.25 0.98 0.00 0.00 173.24 174.28 3dfu h LEU 186 N -1.25 0.54 -0.92 2.42 5.85 -1.97 -0.47 115.31 119.51 3dfu h LEU 186 Ca -0.44 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.33 3dfu h LEU 186 Cb 1.26 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 42.18 3dfu h LEU 186 CO 0.47 0.34 0.61 0.44 -0.34 0.00 0.00 178.44 179.95 3dfu h ASP 187 N 0.68 1.05 -0.52 1.25 3.32 -1.99 -0.75 116.42 119.45 3dfu h ASP 187 Ca 0.32 -0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.29 3dfu h ASP 187 Cb 0.25 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 3dfu h ASP 187 CO -0.21 0.75 0.09 -0.33 -1.72 0.00 0.00 179.24 177.82 3dfu h GLU 188 N 1.23 0.86 -0.56 3.56 5.08 -1.76 -0.45 114.58 122.54 3dfu h GLU 188 Ca 0.34 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 3dfu h GLU 188 Cb -0.13 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 28.99 3dfu h GLU 188 CO -0.08 0.84 0.37 0.28 -1.00 0.00 0.00 179.01 179.42 3dfu h VAL 189 N 0.74 1.15 -0.46 3.13 2.07 -0.55 0.57 116.25 122.90 3dfu h VAL 189 Ca 0.16 -0.28 -0.03 0.00 0.82 0.00 0.00 66.70 67.36 3dfu h VAL 189 Cb 0.40 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.48 3dfu h VAL 189 CO 0.01 0.15 0.15 0.40 0.02 0.00 0.00 177.57 178.30 3dfu h ILE 190 N 0.76 1.22 -0.49 4.57 2.04 -1.07 -0.34 117.51 124.20 3dfu h ILE 190 Ca 0.20 -0.72 -0.01 0.00 1.00 0.00 0.00 64.86 65.33 3dfu h ILE 190 Cb -0.08 0.82 -0.02 0.00 -0.74 0.00 0.00 36.82 36.81 3dfu h ILE 190 CO -0.04 0.26 0.27 0.00 0.00 0.00 0.00 178.15 178.64 3dfu h ALA 191 N 1.00 0.63 -0.14 1.87 0.00 -0.75 -0.93 119.26 120.94 3dfu h ALA 191 Ca 0.15 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3dfu h ALA 191 Cb 0.25 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3dfu h ALA 191 CO -0.01 0.15 0.04 1.96 0.00 0.00 0.00 179.25 181.40 3dfu h GLN 192 N 0.66 0.22 -0.26 0.00 4.20 -0.76 -2.78 115.11 116.38 3dfu h GLN 192 Ca 0.17 -0.05 0.06 0.00 0.06 0.00 0.00 58.65 58.89 3dfu h GLN 192 Cb 0.05 -0.03 -0.05 0.00 0.30 0.00 0.00 27.48 27.74 3dfu h GLN 192 CO -0.03 0.36 -0.09 -0.92 -0.67 0.00 0.00 178.83 177.49 3dfu h TYR 193 N 0.03 -0.21 -0.12 2.96 3.20 -0.91 -1.97 116.97 119.96 3dfu h TYR 193 Ca 0.04 0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.97 3dfu h TYR 193 Cb 0.24 0.13 -0.00 0.00 1.54 0.00 0.00 36.73 38.64 3dfu h TYR 193 CO 0.00 -0.15 0.10 -0.44 -1.64 0.00 0.00 178.16 176.04 3dfu h ASP 194 N -0.04 0.00 1.16 -2.11 3.32 -1.13 -2.57 116.42 115.06 3dfu h ASP 194 Ca 0.13 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.18 3dfu h ASP 194 Cb 0.24 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.79 3dfu h ASP 194 CO -0.29 0.00 -0.10 -1.54 -1.72 0.00 0.00 179.24 175.58 3dfu n SER 195 N -4.11 0.48 -4.61 6.45 3.41 -0.75 -4.78 113.62 109.71 3dfu n SER 195 Ca -0.00 0.44 -0.43 0.00 -0.26 0.00 0.00 58.87 58.62 3dfu n SER 195 Cb 0.22 -0.51 -0.03 0.00 -0.26 0.00 0.00 64.21 63.62 3dfu n SER 195 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 3dfu s ILE 196 N -3.06 4.58 -0.26 -1.33 1.01 -0.97 -4.92 121.20 116.24 3dfu s ILE 196 Ca 0.11 1.27 0.21 0.00 0.00 0.00 0.00 60.65 62.24 3dfu s ILE 196 Cb 0.15 -4.34 0.07 0.00 0.01 0.00 0.00 42.46 38.35 3dfu s ILE 196 CO 0.59 -0.53 1.18 0.78 0.00 0.00 0.00 174.94 176.97 3dfu h ASN 197 N 8.42 0.00 -3.27 3.58 2.35 -1.89 -3.44 115.58 121.33 3dfu h ASN 197 Ca -0.23 0.00 -0.57 0.00 -0.55 0.00 0.00 56.30 54.95 3dfu h ASN 197 Cb 1.08 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 39.39 3dfu h ASN 197 CO 0.99 0.12 0.93 0.21 -1.65 0.00 0.00 177.43 178.03 3dfu s ASN 198 N -5.71 6.73 0.36 5.81 3.84 -1.26 -4.95 114.94 119.76 3dfu s ASN 198 Ca 0.01 1.05 0.05 0.00 0.21 0.00 0.00 52.86 54.18 3dfu s ASN 198 Cb 0.08 -2.54 0.69 0.00 -0.55 0.00 0.00 41.25 38.93 3dfu s ASN 198 CO 0.76 -1.06 1.95 -0.65 -2.79 0.00 0.00 177.10 175.32 3dfu h PRO 199 N 8.97 0.57 -0.24 0.43 0.11 -2.00 -1.83 132.00 138.03 3dfu h PRO 199 Ca -0.24 -0.08 -0.05 0.00 0.11 0.00 0.00 66.00 65.74 3dfu h PRO 199 Cb 1.08 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 32.08 3dfu h PRO 199 CO 1.05 0.49 -0.04 0.78 -0.21 0.00 0.00 178.00 180.07 3dfu h GLY 200 N 0.75 0.48 1.00 -0.55 0.00 -1.97 -1.95 103.07 100.82 3dfu h GLY 200 Ca 0.14 -0.39 0.01 0.00 0.00 0.00 0.00 47.33 47.09 3dfu h GLY 200 CO -0.01 0.35 0.49 3.21 0.00 0.00 0.00 176.54 180.58 3dfu h ARG 201 N 0.19 0.97 -0.03 4.80 3.08 -1.94 -2.32 114.38 119.12 3dfu h ARG 201 Ca 0.06 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3dfu h ARG 201 Cb 0.49 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 30.32 3dfu h ARG 201 CO 0.02 0.64 0.00 0.37 -1.07 0.00 0.00 179.97 179.94 3dfu h GLN 202 N 1.00 0.02 -0.40 0.04 4.15 -1.26 0.14 115.11 118.80 3dfu h GLN 202 Ca 0.27 -0.00 0.08 0.00 0.77 0.00 0.00 58.65 59.77 3dfu h GLN 202 Cb -0.11 -0.00 -0.07 0.00 0.21 0.00 0.00 27.48 27.51 3dfu h GLN 202 CO -0.06 0.01 -0.04 0.00 -1.93 0.00 0.00 178.83 176.81 3dfu h ARG 203 N 0.02 0.05 -0.25 1.69 3.08 -1.28 -2.58 114.38 115.11 3dfu h ARG 203 Ca 0.01 -0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.93 3dfu h ARG 203 Cb 0.01 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 3dfu h ARG 203 CO -0.02 0.04 -0.41 1.25 -1.07 0.00 0.00 179.97 179.76 3dfu h LEU 204 N 0.06 0.64 -0.35 3.04 5.85 -1.22 -2.39 115.31 120.93 3dfu h LEU 204 Ca 0.19 -0.29 0.08 0.00 0.84 0.00 0.00 57.88 58.71 3dfu h LEU 204 Cb 0.29 -0.18 -0.08 0.00 0.37 0.00 0.00 40.66 41.06 3dfu h LEU 204 CO -0.37 0.97 -0.16 0.15 -0.34 0.00 0.00 178.44 178.69 3dfu h PHE 205 N 0.49 -0.41 -0.64 1.25 3.04 -0.81 0.14 116.94 120.01 3dfu h PHE 205 Ca 0.04 0.04 0.06 0.00 3.98 0.00 0.00 57.97 62.09 3dfu h PHE 205 Cb 0.92 0.23 -0.05 0.00 2.56 0.00 0.00 35.95 39.61 3dfu h PHE 205 CO 0.04 -0.24 0.35 -0.09 -2.02 0.00 0.00 178.31 176.35 3dfu h ARG 206 N -0.11 0.63 -0.45 1.11 2.43 -1.25 -0.34 114.38 116.41 3dfu h ARG 206 Ca 0.18 -0.04 -0.14 0.00 -0.81 0.00 0.00 59.98 59.17 3dfu h ARG 206 Cb 0.38 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 3dfu h ARG 206 CO -0.42 0.41 -0.26 -0.44 -1.51 0.00 0.00 179.97 177.76 3dfu h ASP 207 N 0.65 1.00 -0.46 -3.80 3.32 -0.91 -0.65 116.42 115.56 3dfu h ASP 207 Ca 0.29 -0.42 -0.12 0.00 0.02 0.00 0.00 57.03 56.80 3dfu h ASP 207 Cb 0.19 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 3dfu h ASP 207 CO -0.19 1.20 -0.17 -0.07 -1.72 0.00 0.00 179.24 178.29 3dfu h LEU 208 N 0.80 0.98 -0.82 1.55 3.38 -0.64 -1.05 115.31 119.50 3dfu h LEU 208 Ca 0.09 -0.35 0.00 0.00 0.09 0.00 0.00 57.88 57.72 3dfu h LEU 208 Cb 0.84 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.28 3dfu h LEU 208 CO 0.07 1.13 0.53 0.00 0.09 0.00 0.00 178.44 180.25 3dfu h ALA 209 N 0.95 1.04 -0.13 1.53 0.00 -0.91 -0.76 119.26 120.99 3dfu h ALA 209 Ca 0.12 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3dfu h ALA 209 Cb 0.73 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 3dfu h ALA 209 CO 0.06 0.47 0.05 -0.09 0.00 0.00 0.00 179.25 179.74 3dfu h ARG 210 N 1.12 0.19 -0.12 0.00 2.43 -0.93 -0.68 114.38 116.38 3dfu h ARG 210 Ca 0.30 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.43 3dfu h ARG 210 Cb -0.10 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.42 3dfu h ARG 210 CO -0.06 0.28 0.07 -0.09 -1.51 0.00 0.00 179.97 178.66 3dfu h ARG 211 N 0.05 0.17 -0.87 0.20 9.65 -0.94 0.10 114.38 122.75 3dfu h ARG 211 Ca 0.04 -0.02 0.02 0.00 -1.10 0.00 0.00 59.98 58.93 3dfu h ARG 211 Cb 0.16 -0.04 -0.05 0.00 -1.39 0.00 0.00 29.97 28.65 3dfu h ARG 211 CO -0.00 0.17 0.57 0.37 2.80 0.00 0.00 179.97 183.87 3dfu h GLN 212 N 0.13 1.09 -0.58 0.20 5.75 -1.13 -1.88 115.11 118.69 3dfu h GLN 212 Ca 0.04 -0.07 -0.05 0.00 -0.15 0.00 0.00 58.65 58.43 3dfu h GLN 212 Cb 0.04 -0.25 -0.03 0.00 1.07 0.00 0.00 27.48 28.32 3dfu h GLN 212 CO -0.01 0.72 0.18 0.00 -2.65 0.00 0.00 178.83 177.07 3dfu h ALA 213 N 1.34 1.21 -0.33 3.38 0.00 -0.67 0.16 119.26 124.35 3dfu h ALA 213 Ca 0.34 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 3dfu h ALA 213 Cb -0.05 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 3dfu h ALA 213 CO -0.10 0.55 0.17 0.93 0.00 0.00 0.00 179.25 180.81 3dfu h GLU 214 N 0.86 0.46 -0.13 0.00 5.08 -0.41 0.10 114.58 120.54 3dfu h GLU 214 Ca 0.19 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.46 3dfu h GLU 214 Cb 0.26 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 3dfu h GLU 214 CO -0.01 0.40 -0.04 0.82 -1.00 0.00 0.00 179.01 179.18 3dfu h ILE 215 N 0.41 1.30 -0.00 3.13 2.04 -1.01 -3.14 117.51 120.23 3dfu h ILE 215 Ca 0.12 -1.01 0.00 0.00 1.00 0.00 0.00 64.86 64.97 3dfu h ILE 215 Cb 0.08 1.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.85 3dfu h ILE 215 CO -0.02 0.29 -0.04 -1.20 0.00 0.00 0.00 178.15 177.19 3dfu n SER 216 N -4.71 0.04 -1.91 1.72 7.64 0.52 -4.94 113.62 111.97 3dfu n SER 216 Ca -0.06 0.39 -0.16 0.00 1.01 0.00 0.00 58.87 60.05 3dfu n SER 216 Cb 0.26 -0.42 0.00 0.00 -1.01 0.00 0.00 64.21 63.04 3dfu n SER 216 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3dfu n ARG 217 N -1.48 -2.03 -2.70 1.43 1.74 0.21 -4.95 116.66 108.88 3dfu n ARG 217 Ca 0.07 0.71 -0.43 0.00 -0.77 0.00 0.00 57.85 57.44 3dfu n ARG 217 Cb 0.33 -5.06 -0.02 0.00 -1.02 0.00 0.00 32.46 26.70 3dfu n ARG 217 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3dfu s ALA 218 N -2.84 3.21 0.36 7.54 0.00 -0.39 -4.87 121.76 124.76 3dfu s ALA 218 Ca 0.08 -2.71 0.08 0.00 0.00 0.00 0.00 51.96 49.40 3dfu s ALA 218 Cb -0.03 -4.41 0.67 0.00 0.00 0.00 0.00 23.12 19.35 3dfu s ALA 218 CO 0.09 -3.28 1.86 1.96 0.00 0.00 0.00 175.76 176.40 3dfu h GLN 219 N 8.58 0.30 -0.52 0.00 4.20 -1.93 -2.00 115.11 123.74 3dfu h GLN 219 Ca 0.28 -0.08 -0.02 0.00 0.06 0.00 0.00 58.65 58.89 3dfu h GLN 219 Cb 0.95 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.67 3dfu h GLN 219 CO 1.35 0.47 0.26 0.38 -0.67 0.00 0.00 178.83 180.61 3dfu h ASP 220 N 0.28 0.67 -0.35 1.46 2.03 -1.97 0.20 116.42 118.74 3dfu h ASP 220 Ca 0.05 -0.12 -0.12 0.00 -0.73 0.00 0.00 57.03 56.11 3dfu h ASP 220 Cb 0.46 -0.17 -0.01 0.00 -0.83 0.00 0.00 39.33 38.78 3dfu h ASP 220 CO 0.03 0.60 -0.25 0.40 -1.03 0.00 0.00 179.24 178.99 3dfu h ILE 221 N 0.70 1.29 -0.21 4.15 2.04 -1.93 -1.18 117.51 122.36 3dfu h ILE 221 Ca 0.18 -1.40 0.01 0.00 1.00 0.00 0.00 64.86 64.64 3dfu h ILE 221 Cb 0.10 1.41 -0.01 0.00 -0.74 0.00 0.00 36.82 37.58 3dfu h ILE 221 CO -0.02 0.46 0.13 -0.08 0.00 0.00 0.00 178.15 178.64 3dfu h GLU 222 N 0.58 0.26 -0.53 2.37 4.81 -1.19 -0.04 114.58 120.84 3dfu h GLU 222 Ca 0.07 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.26 3dfu h GLU 222 Cb 0.82 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.11 3dfu h GLU 222 CO 0.07 0.17 0.25 1.25 -0.73 0.00 0.00 179.01 180.02 3dfu h LEU 223 N 0.27 0.70 -0.07 1.64 5.85 -0.54 -1.58 115.31 121.58 3dfu h LEU 223 Ca 0.08 -0.13 0.04 0.00 0.84 0.00 0.00 57.88 58.70 3dfu h LEU 223 Cb -0.02 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 40.79 3dfu h LEU 223 CO -0.03 0.63 -0.18 -0.25 -0.34 0.00 0.00 178.44 178.27 3dfu h TRP 224 N 0.71 -0.47 -0.56 1.25 7.01 -0.99 -1.73 115.95 121.18 3dfu h TRP 224 Ca 0.18 0.02 0.04 0.00 2.11 0.00 0.00 58.89 61.24 3dfu h TRP 224 Cb 0.12 0.22 -0.04 0.00 -2.10 0.00 0.00 29.16 27.36 3dfu h TRP 224 CO -0.00 -0.26 0.31 0.00 -2.79 0.00 0.00 178.44 175.70 3dfu h ALA 225 N 0.71 0.72 -0.07 2.65 0.00 -0.69 -2.28 119.26 120.31 3dfu h ALA 225 Ca 0.08 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 3dfu h ALA 225 Cb 0.37 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3dfu h ALA 225 CO -0.22 -0.01 -0.52 -0.84 0.00 0.00 0.00 179.25 177.66 3dfu h ILE 226 N 0.60 1.36 0.00 0.00 3.07 -1.20 -2.67 117.51 118.68 3dfu h ILE 226 Ca 0.24 -1.80 -0.03 0.00 1.55 0.00 0.00 64.86 64.81 3dfu h ILE 226 Cb 0.10 1.90 -0.00 0.00 -0.27 0.00 0.00 36.82 38.54 3dfu h ILE 226 CO -0.14 0.53 -0.17 1.56 -1.05 0.00 0.00 178.15 178.89 3dfu h GLN 227 N 0.14 0.00 -1.00 0.16 4.20 -0.88 -2.33 115.11 115.40 3dfu h GLN 227 Ca 0.00 0.00 -0.17 0.00 0.06 0.00 0.00 58.65 58.54 3dfu h GLN 227 Cb 0.97 0.00 -0.10 0.00 0.30 0.00 0.00 27.48 28.65 3dfu h GLN 227 CO 0.08 0.17 0.22 1.63 -0.67 0.00 0.00 178.83 180.25 3dfu n LYS 228 N -3.66 1.43 -0.57 1.46 4.76 -0.90 -5.11 118.16 115.58 3dfu n LYS 228 Ca -0.01 -1.02 0.00 0.00 -2.87 0.00 0.00 58.31 54.40 3dfu n LYS 228 Cb 0.29 -1.40 0.00 0.00 -1.84 0.00 0.00 35.03 32.07 3dfu n LYS 228 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42