#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2a1b n ILE 3 N 0.00 0.00 -0.49 -1.33 -5.35 -1.26 -3.81 119.36 107.11 2a1b n ILE 3 Ca 0.00 0.00 -0.17 0.00 -0.27 0.00 0.00 62.75 62.31 2a1b n ILE 3 Cb 0.00 -0.03 -0.01 0.00 -1.74 0.00 0.00 39.64 37.86 2a1b n ILE 3 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2a1b n ALA 4 N 0.88 -1.80 -3.34 -1.28 0.00 -0.17 -4.46 120.51 110.34 2a1b n ALA 4 Ca 0.10 0.11 -0.33 0.00 0.00 0.00 0.00 53.44 53.32 2a1b n ALA 4 Cb 0.03 -0.56 -0.16 0.00 0.00 0.00 0.00 19.45 18.76 2a1b n ALA 4 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2a1b s VAL 5 N -0.47 2.53 -0.13 0.00 0.11 -0.23 -2.78 120.40 119.43 2a1b s VAL 5 Ca 0.23 -0.83 0.03 0.00 -2.93 0.00 0.00 61.98 58.47 2a1b s VAL 5 Cb -0.29 -2.04 0.01 0.00 -1.53 0.00 0.00 36.38 32.52 2a1b s VAL 5 CO 0.21 0.53 -0.22 -0.83 -3.33 0.00 0.00 175.10 171.46 2a1b s GLY 6 N 0.60 1.34 0.07 6.54 0.00 -0.40 -1.96 107.32 113.52 2a1b s GLY 6 Ca -0.10 -1.06 0.01 0.00 0.00 0.00 0.00 44.72 43.57 2a1b s GLY 6 CO 0.03 -0.08 -0.06 -3.16 0.00 0.00 0.00 173.10 169.84 2a1b s MET 7 N 0.72 0.71 -0.15 2.90 0.23 -0.83 0.97 119.30 123.85 2a1b s MET 7 Ca -0.09 -1.19 -0.07 0.00 -1.03 0.00 0.00 55.69 53.31 2a1b s MET 7 Cb -0.16 -0.10 0.06 0.00 -1.53 0.00 0.00 34.83 33.11 2a1b s MET 7 CO 0.00 -0.03 0.33 -1.50 -2.03 0.00 0.00 175.02 171.79 2a1b s ILE 8 N -3.27 -0.27 0.54 3.16 2.07 -0.58 -2.30 121.20 120.54 2a1b s ILE 8 Ca 0.06 0.17 -0.03 0.00 -1.41 0.00 0.00 60.65 59.45 2a1b s ILE 8 Cb 0.03 -0.52 0.01 0.00 0.13 0.00 0.00 42.46 42.11 2a1b s ILE 8 CO -0.05 0.07 0.81 -0.70 -1.91 0.00 0.00 174.94 173.16 2a1b s GLU 9 N 1.91 2.88 -0.09 3.50 2.12 0.19 -1.68 118.70 127.54 2a1b s GLU 9 Ca -0.05 -0.28 -0.30 0.00 0.36 0.00 0.00 54.97 54.70 2a1b s GLU 9 Cb -0.11 -2.39 0.11 0.00 0.26 0.00 0.00 34.13 32.00 2a1b s GLU 9 CO -0.11 -0.58 0.91 -0.08 -0.54 0.00 0.00 175.26 174.86 2a1b s THR 10 N -2.83 0.00 -0.31 -1.70 -1.32 -0.60 -2.20 115.64 106.68 2a1b s THR 10 Ca 0.53 0.00 -0.15 0.00 -1.21 0.00 0.00 61.69 60.86 2a1b s THR 10 Cb -0.10 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.86 2a1b s THR 10 CO 0.42 0.00 0.35 -0.60 -2.21 0.00 0.00 174.62 172.58 2a1b s ARG 11 N -1.74 3.76 0.00 7.08 3.52 -0.17 -1.10 118.95 130.30 2a1b s ARG 11 Ca -0.01 -0.25 0.00 0.00 -0.13 0.00 0.00 55.73 55.34 2a1b s ARG 11 Cb -0.01 -3.74 0.00 0.00 -1.56 0.00 0.00 34.95 29.65 2a1b s ARG 11 CO -0.00 -0.41 0.00 0.41 -0.81 0.00 0.00 175.30 174.49 2a1b n GLY 12 N 4.87 2.53 0.14 8.12 0.00 0.30 -3.96 105.19 117.20 2a1b n GLY 12 Ca -0.09 -1.73 -0.23 0.00 0.00 0.00 0.00 46.02 43.97 2a1b n GLY 12 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 2a1b h PHE 13 N 0.00 0.72 0.00 1.61 3.57 -1.91 -3.29 116.94 117.65 2a1b h PHE 13 Ca 0.00 -0.53 -0.01 0.00 3.53 0.00 0.00 57.97 60.96 2a1b h PHE 13 Cb 0.00 -0.03 -0.00 0.00 2.79 0.00 0.00 35.95 38.71 2a1b h PHE 13 CO 0.00 1.68 -0.06 -1.35 -2.23 0.00 0.00 178.31 176.35 2a1b h PRO 14 N 0.10 0.00 0.00 6.41 0.11 -1.99 -1.83 132.00 134.81 2a1b h PRO 14 Ca -0.34 0.00 -0.10 0.00 0.11 0.00 0.00 66.00 65.67 2a1b h PRO 14 Cb 2.09 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 33.19 2a1b h PRO 14 CO 0.18 0.06 -0.62 0.00 -0.21 0.00 0.00 178.00 177.41 2a1b h ALA 15 N 1.94 0.70 0.00 -0.75 0.00 -1.87 -3.12 119.26 116.15 2a1b h ALA 15 Ca -0.00 -0.44 -0.17 0.00 0.00 0.00 0.00 54.91 54.31 2a1b h ALA 15 Cb 0.11 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 2a1b h ALA 15 CO 0.01 0.56 -0.79 -0.24 0.00 0.00 0.00 179.25 178.78 2a1b h VAL 16 N 0.00 1.43 -0.13 0.00 3.04 -1.42 -2.62 116.25 116.54 2a1b h VAL 16 Ca -0.03 -2.85 -0.14 0.00 -1.01 0.00 0.00 66.70 62.67 2a1b h VAL 16 Cb 1.35 2.60 0.00 0.00 -2.01 0.00 0.00 31.29 33.23 2a1b h VAL 16 CO 0.05 0.78 -0.46 0.58 -1.01 0.00 0.00 177.57 177.51 2a1b h VAL 17 N 0.00 1.35 0.00 1.51 2.07 -1.44 -2.05 116.25 117.70 2a1b h VAL 17 Ca -0.01 -1.75 -0.07 0.00 0.82 0.00 0.00 66.70 65.70 2a1b h VAL 17 Cb 1.53 2.08 -0.01 0.00 -1.52 0.00 0.00 31.29 33.37 2a1b h VAL 17 CO 0.10 0.53 -0.32 -0.08 0.02 0.00 0.00 177.57 177.82 2a1b h GLU 18 N 0.17 0.00 -0.25 1.57 4.57 -1.58 0.22 114.58 119.28 2a1b h GLU 18 Ca -0.02 0.00 -0.17 0.00 -1.18 0.00 0.00 59.36 57.99 2a1b h GLU 18 Cb 1.08 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.68 2a1b h GLU 18 CO 0.10 0.32 -0.53 0.00 -1.18 0.00 0.00 179.01 177.72 2a1b h ALA 19 N 1.68 0.40 -0.33 2.92 0.00 -1.40 -2.55 119.26 119.97 2a1b h ALA 19 Ca -0.00 -0.51 -0.13 0.00 0.00 0.00 0.00 54.91 54.27 2a1b h ALA 19 Cb 0.60 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 2a1b h ALA 19 CO 0.04 0.60 -0.34 0.00 0.00 0.00 0.00 179.25 179.55 2a1b h ALA 20 N 0.64 0.78 -0.00 0.00 0.00 -0.63 -2.24 119.26 117.81 2a1b h ALA 20 Ca 0.00 -0.42 -0.07 0.00 0.00 0.00 0.00 54.91 54.42 2a1b h ALA 20 Cb 1.14 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.79 2a1b h ALA 20 CO 0.12 0.65 -0.34 0.22 0.00 0.00 0.00 179.25 179.90 2a1b h ASP 21 N 0.63 0.01 0.27 0.00 3.58 -0.58 -2.88 116.42 117.45 2a1b h ASP 21 Ca 0.06 -0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.50 2a1b h ASP 21 Cb 0.87 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.92 2a1b h ASP 21 CO 0.08 0.35 -0.13 0.28 -2.88 0.00 0.00 179.24 176.94 2a1b h SER 22 N 0.00 -0.30 -0.83 2.28 0.02 -1.12 -3.09 113.55 110.51 2a1b h SER 22 Ca -0.00 0.01 0.17 0.00 -0.84 0.00 0.00 61.79 61.13 2a1b h SER 22 Cb 0.61 0.08 -0.16 0.00 0.14 0.00 0.00 62.40 63.07 2a1b h SER 22 CO 0.04 -0.01 -0.18 0.24 -1.14 0.00 0.00 176.83 175.78 2a1b h MET 23 N -0.78 0.01 0.00 3.45 2.86 -1.45 0.64 114.93 119.65 2a1b h MET 23 Ca -0.04 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 2a1b h MET 23 Cb 0.28 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.93 2a1b h MET 23 CO 0.06 0.00 0.00 -0.24 1.06 0.00 0.00 176.91 177.79 2a1b h VAL 24 N 0.01 0.00 0.01 -2.22 3.04 -1.63 -3.02 116.25 112.43 2a1b h VAL 24 Ca 0.41 -0.25 -0.40 0.00 -1.01 0.00 0.00 66.70 65.45 2a1b h VAL 24 Cb 0.64 1.03 -0.07 0.00 -2.01 0.00 0.00 31.29 30.88 2a1b h VAL 24 CO -0.84 0.00 -2.45 0.29 -1.01 0.00 0.00 177.57 173.56 2a1b n LYS 25 N -2.55 0.64 0.16 4.17 5.02 0.18 -4.47 118.16 121.31 2a1b n LYS 25 Ca 0.01 0.19 0.12 0.00 -2.02 0.00 0.00 58.31 56.61 2a1b n LYS 25 Cb 0.20 -1.53 0.56 0.00 -0.02 0.00 0.00 35.03 34.25 2a1b n LYS 25 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2a1b h ALA 26 N -0.24 1.00 -2.99 7.82 0.00 -0.41 -3.46 119.26 120.99 2a1b h ALA 26 Ca -0.60 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.22 2a1b h ALA 26 Cb 1.83 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.61 2a1b h ALA 26 CO -0.16 0.00 0.16 0.00 0.00 0.00 0.00 179.25 179.25 2a1b s ALA 27 N -3.46 -0.31 -1.40 0.00 0.00 -1.15 -4.59 121.76 110.85 2a1b s ALA 27 Ca 0.01 -0.99 -0.07 0.00 0.00 0.00 0.00 51.96 50.91 2a1b s ALA 27 Cb 0.08 0.78 0.07 0.00 0.00 0.00 0.00 23.12 24.05 2a1b s ALA 27 CO 0.30 -0.94 2.49 0.54 0.00 0.00 0.00 175.76 178.16 2a1b n ARG 28 N -0.55 4.26 -4.64 0.00 5.12 -1.26 -4.74 116.66 114.85 2a1b n ARG 28 Ca -0.06 -3.13 -0.30 0.00 -1.93 0.00 0.00 57.85 52.43 2a1b n ARG 28 Cb 0.60 -2.71 -0.13 0.00 -1.16 0.00 0.00 32.46 29.06 2a1b n ARG 28 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 2a1b s VAL 29 N -0.09 2.62 -0.27 1.55 -7.23 -1.26 -4.60 120.40 111.13 2a1b s VAL 29 Ca 0.57 -1.32 -0.09 0.00 -1.81 0.00 0.00 61.98 59.33 2a1b s VAL 29 Cb 0.18 -2.11 -0.04 0.00 0.56 0.00 0.00 36.38 34.97 2a1b s VAL 29 CO -0.08 0.29 0.13 -0.89 -0.31 0.00 0.00 175.10 174.24 2a1b s THR 30 N -0.94 4.76 -0.31 5.32 2.01 0.11 -4.66 115.64 121.93 2a1b s THR 30 Ca 0.14 -0.04 -0.28 0.00 0.31 0.00 0.00 61.69 61.82 2a1b s THR 30 Cb -0.10 -3.26 -0.02 0.00 0.01 0.00 0.00 72.50 69.13 2a1b s THR 30 CO 0.05 0.28 1.79 -0.22 -0.69 0.00 0.00 174.62 175.83 2a1b s LEU 31 N 1.68 3.56 0.01 4.42 2.96 -1.26 -1.17 118.68 128.87 2a1b s LEU 31 Ca 0.07 1.37 0.00 0.00 -0.22 0.00 0.00 54.13 55.35 2a1b s LEU 31 Cb -0.16 -3.53 -0.26 0.00 0.50 0.00 0.00 46.19 42.75 2a1b s LEU 31 CO 0.07 -1.65 0.88 -0.37 -1.32 0.00 0.00 176.35 173.96 2a1b h VAL 32 N 6.73 1.18 0.00 1.68 -1.51 -1.10 -3.49 116.25 119.74 2a1b h VAL 32 Ca -0.34 -2.86 0.00 0.00 -1.23 0.00 0.00 66.70 62.27 2a1b h VAL 32 Cb 1.17 2.72 0.00 0.00 -2.13 0.00 0.00 31.29 33.05 2a1b h VAL 32 CO 1.02 0.80 0.00 0.61 -1.23 0.00 0.00 177.57 178.77 2a1b n GLY 33 N 1.61 0.58 3.08 5.19 0.00 -1.18 -4.62 105.19 109.86 2a1b n GLY 33 Ca -0.14 -1.00 -0.27 0.00 0.00 0.00 0.00 46.02 44.60 2a1b n GLY 33 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2a1b s TYR 34 N -2.00 1.79 -0.08 1.61 -0.85 -1.26 -0.44 117.35 116.11 2a1b s TYR 34 Ca 0.00 -0.69 -0.01 0.00 -0.52 0.00 0.00 57.07 55.85 2a1b s TYR 34 Cb 0.00 -1.26 -0.03 0.00 0.38 0.00 0.00 41.96 41.05 2a1b s TYR 34 CO 0.00 -0.32 -0.03 -2.00 -1.52 0.00 0.00 175.55 171.67 2a1b s GLU 35 N 0.57 2.94 -0.25 -3.49 2.56 0.03 -4.93 118.70 116.13 2a1b s GLU 35 Ca -0.16 -0.48 -0.04 0.00 0.00 0.00 0.00 54.97 54.29 2a1b s GLU 35 Cb -0.16 -2.71 0.01 0.00 2.00 0.00 0.00 34.13 33.26 2a1b s GLU 35 CO 0.05 0.64 -0.01 0.15 -0.56 0.00 0.00 175.26 175.53 2a1b s LYS 36 N -0.73 3.11 0.03 4.30 1.02 -1.26 -0.02 119.74 126.19 2a1b s LYS 36 Ca 0.11 -0.81 0.22 0.00 0.02 0.00 0.00 55.97 55.51 2a1b s LYS 36 Cb -0.11 -3.11 -0.06 0.00 -0.52 0.00 0.00 37.83 34.02 2a1b s LYS 36 CO 0.02 -0.34 0.92 -0.89 -0.92 0.00 0.00 175.35 174.14 2a1b n ILE 37 N 4.78 0.10 0.00 2.17 -0.00 -1.05 -5.04 119.36 120.32 2a1b n ILE 37 Ca -0.16 -0.23 0.00 0.00 -0.00 0.00 0.00 62.75 62.36 2a1b n ILE 37 Cb 0.49 0.34 0.00 0.00 -0.00 0.00 0.00 39.64 40.47 2a1b n ILE 37 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 2a1b n GLY 38 N 1.38 0.57 1.04 7.39 0.00 -1.24 -4.99 105.19 109.34 2a1b n GLY 38 Ca 0.01 -1.57 0.00 0.00 0.00 0.00 0.00 46.02 44.47 2a1b n GLY 38 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2a1b n SER 39 N -0.45 -1.84 0.00 1.61 2.88 -1.26 -3.88 113.62 110.68 2a1b n SER 39 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2a1b n SER 39 Cb 0.00 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.00 2a1b n SER 39 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2a1b n GLY 40 N -0.80 0.18 3.73 0.46 0.00 -1.26 -4.96 105.19 102.55 2a1b n GLY 40 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 2a1b n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2a1b s ARG 41 N -0.98 4.29 -0.12 1.61 0.52 -1.25 -0.54 118.95 122.47 2a1b s ARG 41 Ca 0.00 0.37 -0.06 0.00 -0.52 0.00 0.00 55.73 55.52 2a1b s ARG 41 Cb 0.00 -3.42 0.05 0.00 0.52 0.00 0.00 34.95 32.11 2a1b s ARG 41 CO 0.00 0.22 0.29 0.14 0.02 0.00 0.00 175.30 175.97 2a1b s VAL 42 N 0.45 -0.09 0.15 3.52 -7.23 -0.26 -2.52 120.40 114.42 2a1b s VAL 42 Ca 0.24 0.15 0.03 0.00 -1.81 0.00 0.00 61.98 60.59 2a1b s VAL 42 Cb -0.15 -0.44 -0.04 0.00 0.56 0.00 0.00 36.38 36.31 2a1b s VAL 42 CO 0.09 0.06 0.23 -0.89 -0.31 0.00 0.00 175.10 174.28 2a1b s THR 43 N 1.45 5.06 -0.08 5.32 2.01 0.98 -1.56 115.64 128.82 2a1b s THR 43 Ca -0.08 -0.79 0.03 0.00 0.31 0.00 0.00 61.69 61.16 2a1b s THR 43 Cb -0.10 -3.59 0.01 0.00 0.01 0.00 0.00 72.50 68.83 2a1b s THR 43 CO -0.10 -0.08 -0.17 -0.69 -0.69 0.00 0.00 174.62 172.90 2a1b s VAL 44 N -1.72 1.52 -0.07 3.82 1.01 -0.67 -0.79 120.40 123.49 2a1b s VAL 44 Ca 0.33 -0.70 0.05 0.00 0.00 0.00 0.00 61.98 61.66 2a1b s VAL 44 Cb -0.11 -1.34 -0.01 0.00 0.00 0.00 0.00 36.38 34.92 2a1b s VAL 44 CO 0.27 0.44 -0.23 -0.63 0.00 0.00 0.00 175.10 174.95 2a1b s ILE 45 N 0.53 2.27 0.29 2.22 1.01 0.41 -1.53 121.20 126.39 2a1b s ILE 45 Ca -0.16 -0.98 0.05 0.00 0.00 0.00 0.00 60.65 59.55 2a1b s ILE 45 Cb -0.17 -1.85 -0.06 0.00 0.01 0.00 0.00 42.46 40.39 2a1b s ILE 45 CO 0.06 0.57 -0.01 0.68 0.00 0.00 0.00 174.94 176.24 2a1b s VAL 46 N -0.11 1.40 0.01 2.92 -7.23 0.27 -0.55 120.40 117.12 2a1b s VAL 46 Ca -0.05 -2.06 0.00 0.00 -1.81 0.00 0.00 61.98 58.06 2a1b s VAL 46 Cb -0.14 -2.57 -0.01 0.00 0.56 0.00 0.00 36.38 34.22 2a1b s VAL 46 CO 0.04 -0.19 -0.01 -0.13 -0.31 0.00 0.00 175.10 174.50 2a1b s ARG 47 N -3.80 0.11 0.00 4.82 1.81 -0.32 -1.27 118.95 120.30 2a1b s ARG 47 Ca 0.32 -0.20 0.00 0.00 -1.72 0.00 0.00 55.73 54.13 2a1b s ARG 47 Cb 0.06 0.03 0.00 0.00 -0.45 0.00 0.00 34.95 34.59 2a1b s ARG 47 CO 0.13 -0.01 0.00 0.41 -0.68 0.00 0.00 175.30 175.14 2a1b n GLY 48 N 2.61 -0.67 3.48 -3.53 0.00 -1.12 0.04 105.19 105.99 2a1b n GLY 48 Ca -0.16 -0.87 -0.29 0.00 0.00 0.00 0.00 46.02 44.70 2a1b n GLY 48 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2a1b s ASP 49 N -4.00 0.45 -0.00 1.61 1.11 -1.26 -2.41 116.67 112.17 2a1b s ASP 49 Ca 0.00 1.01 -0.25 0.00 0.18 0.00 0.00 52.55 53.49 2a1b s ASP 49 Cb 0.00 -1.50 -0.19 0.00 1.07 0.00 0.00 42.92 42.30 2a1b s ASP 49 CO 0.00 -4.46 1.30 1.62 1.18 0.00 0.00 175.17 174.82 2a1b h VAL 50 N -2.80 1.36 0.00 -1.27 3.04 -1.91 0.85 116.25 115.53 2a1b h VAL 50 Ca -0.51 -1.13 -0.00 0.00 -1.01 0.00 0.00 66.70 64.05 2a1b h VAL 50 Cb 1.33 2.05 -0.00 0.00 -2.01 0.00 0.00 31.29 32.66 2a1b h VAL 50 CO 0.40 0.30 -0.02 0.77 -1.01 0.00 0.00 177.57 178.02 2a1b h SER 51 N -0.36 0.00 0.02 3.17 4.64 -1.98 -0.33 113.55 118.71 2a1b h SER 51 Ca 0.01 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.30 2a1b h SER 51 Cb 0.51 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 2a1b h SER 51 CO 0.01 0.02 -0.13 1.23 -0.87 0.00 0.00 176.83 177.09 2a1b h GLY 52 N 2.64 0.06 2.00 -0.77 0.00 -1.90 -2.41 103.07 102.69 2a1b h GLY 52 Ca -0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 2a1b h GLY 52 CO 0.00 0.12 -0.09 -2.08 0.00 0.00 0.00 176.54 174.50 2a1b h VAL 53 N -0.85 0.50 0.02 4.60 2.07 -0.72 -2.61 116.25 119.26 2a1b h VAL 53 Ca -0.02 -0.41 -0.00 0.00 0.82 0.00 0.00 66.70 67.09 2a1b h VAL 53 Cb 1.06 1.27 0.00 0.00 -1.52 0.00 0.00 31.29 32.10 2a1b h VAL 53 CO 0.02 0.09 -0.01 1.56 0.02 0.00 0.00 177.57 179.25 2a1b h GLN 54 N 0.00 -0.03 -1.58 1.57 4.20 -1.10 -2.74 115.11 115.44 2a1b h GLN 54 Ca -0.00 0.00 0.49 0.00 0.06 0.00 0.00 58.65 59.20 2a1b h GLN 54 Cb 0.27 0.01 -0.10 0.00 0.30 0.00 0.00 27.48 27.95 2a1b h GLN 54 CO 0.01 -0.02 1.08 0.00 -0.67 0.00 0.00 178.83 179.24 2a1b n ALA 55 N -2.06 1.53 0.07 3.87 0.00 -0.91 0.00 120.51 123.01 2a1b n ALA 55 Ca -0.00 0.71 -0.22 0.00 0.00 0.00 0.00 53.44 53.93 2a1b n ALA 55 Cb 0.01 -1.03 -0.15 0.00 0.00 0.00 0.00 19.45 18.28 2a1b n ALA 55 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2a1b h SER 56 N 0.00 0.56 0.53 0.00 4.64 -1.58 -2.94 113.55 114.77 2a1b h SER 56 Ca 0.85 -0.85 -0.04 0.00 -0.47 0.00 0.00 61.79 61.27 2a1b h SER 56 Cb 3.10 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 65.00 2a1b h SER 56 CO -0.22 1.72 -0.21 0.58 -0.87 0.00 0.00 176.83 177.83 2a1b h VAL 57 N 0.10 0.73 0.00 0.95 2.07 -0.09 -0.29 116.25 119.71 2a1b h VAL 57 Ca -0.33 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.30 2a1b h VAL 57 Cb 2.08 1.56 0.00 0.00 -1.52 0.00 0.00 31.29 33.41 2a1b h VAL 57 CO 0.17 0.21 0.00 -1.20 0.02 0.00 0.00 177.57 176.77 2a1b n SER 58 N -3.66 0.00 -0.33 0.57 7.64 0.09 -2.79 113.62 115.13 2a1b n SER 58 Ca -0.01 0.60 -0.09 0.00 1.01 0.00 0.00 58.87 60.37 2a1b n SER 58 Cb 0.34 -0.24 -0.06 0.00 -1.01 0.00 0.00 64.21 63.23 2a1b n SER 58 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2a1b h ALA 59 N -2.00 -0.43 -0.77 -0.43 0.00 -1.47 -0.25 119.26 113.92 2a1b h ALA 59 Ca 0.00 0.13 0.14 0.00 0.00 0.00 0.00 54.91 55.18 2a1b h ALA 59 Cb 0.00 1.21 -0.14 0.00 0.00 0.00 0.00 17.79 18.86 2a1b h ALA 59 CO 0.00 -0.90 -0.23 0.41 0.00 0.00 0.00 179.25 178.53 2a1b n GLY 60 N -1.34 -1.39 0.35 0.00 0.00 -0.13 0.11 105.19 102.79 2a1b n GLY 60 Ca 0.03 0.84 -0.03 0.00 0.00 0.00 0.00 46.02 46.85 2a1b n GLY 60 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 2a1b h ILE 61 N 0.00 1.24 -0.49 -0.61 2.04 -0.86 -0.87 117.51 117.96 2a1b h ILE 61 Ca 0.33 -0.49 -0.13 0.00 1.00 0.00 0.00 64.86 65.57 2a1b h ILE 61 Cb 0.53 -0.06 -0.01 0.00 -0.74 0.00 0.00 36.82 36.54 2a1b h ILE 61 CO -0.78 0.25 -0.20 -0.33 0.00 0.00 0.00 178.15 177.08 2a1b h GLU 62 N 1.24 1.00 -0.31 2.37 5.08 -0.26 -2.70 114.58 121.00 2a1b h GLU 62 Ca 0.33 -0.42 -0.14 0.00 -1.00 0.00 0.00 59.36 58.12 2a1b h GLU 62 Cb -0.09 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 2a1b h GLU 62 CO -0.07 1.10 -0.39 0.00 -1.00 0.00 0.00 179.01 178.65 2a1b h ALA 63 N 0.89 0.73 0.07 3.43 0.00 -1.10 -2.83 119.26 120.45 2a1b h ALA 63 Ca 0.11 -0.45 -0.00 0.00 0.00 0.00 0.00 54.91 54.57 2a1b h ALA 63 Cb 0.78 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.46 2a1b h ALA 63 CO 0.06 0.66 -0.03 0.00 0.00 0.00 0.00 179.25 179.94 2a1b h ALA 64 N 0.96 -0.09 -0.03 0.00 0.00 -1.14 -3.00 119.26 115.96 2a1b h ALA 64 Ca 0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2a1b h ALA 64 Cb 0.94 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 2a1b h ALA 64 CO 0.09 -0.47 -0.03 -0.91 0.00 0.00 0.00 179.25 177.93 2a1b h ASN 65 N -0.25 0.03 0.76 0.00 2.35 -1.50 -1.30 115.58 115.68 2a1b h ASN 65 Ca -0.01 -0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.74 2a1b h ASN 65 Cb 0.22 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 38.58 2a1b h ASN 65 CO 0.01 0.07 0.00 0.54 -1.65 0.00 0.00 177.43 176.41 2a1b n ARG 66 N -4.48 0.01 -2.16 0.81 1.74 -1.07 -4.48 116.66 107.03 2a1b n ARG 66 Ca -0.02 0.14 -0.36 0.00 -0.77 0.00 0.00 57.85 56.83 2a1b n ARG 66 Cb 0.13 -1.52 0.01 0.00 -1.02 0.00 0.00 32.46 30.06 2a1b n ARG 66 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2a1b s VAL 67 N -3.01 2.93 -0.23 1.55 1.01 -0.49 -4.84 120.40 117.31 2a1b s VAL 67 Ca 0.10 0.63 -0.02 0.00 0.00 0.00 0.00 61.98 62.69 2a1b s VAL 67 Cb 0.14 -3.28 -0.02 0.00 0.00 0.00 0.00 36.38 33.22 2a1b s VAL 67 CO 0.40 -0.08 1.28 0.59 0.00 0.00 0.00 175.10 177.29 2a1b n ASN 68 N -1.07 1.35 0.00 3.32 3.02 -1.26 -0.99 115.26 119.64 2a1b n ASN 68 Ca 0.11 -2.04 0.00 0.00 -0.03 0.00 0.00 54.58 52.61 2a1b n ASN 68 Cb 0.49 -0.62 0.00 0.00 -0.61 0.00 0.00 39.78 39.04 2a1b n ASN 68 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2a1b n GLY 69 N 3.82 -0.68 3.67 7.41 0.00 -1.26 -5.09 105.19 113.06 2a1b n GLY 69 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 2a1b n GLY 69 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2a1b s GLY 70 N -0.19 1.42 -0.47 -0.02 0.00 -0.16 -4.90 107.32 103.01 2a1b s GLY 70 Ca 0.00 1.36 0.03 0.00 0.00 0.00 0.00 44.72 46.11 2a1b s GLY 70 CO 0.00 3.37 0.33 -0.54 0.00 0.00 0.00 173.10 176.26 2a1b s GLU 71 N 3.95 1.28 -0.17 2.90 0.41 -1.25 -4.55 118.70 121.26 2a1b s GLU 71 Ca 0.86 -2.23 -0.29 0.00 -0.41 0.00 0.00 54.97 52.90 2a1b s GLU 71 Cb -0.44 -2.06 -0.07 0.00 -1.78 0.00 0.00 34.13 29.79 2a1b s GLU 71 CO 0.40 -1.28 2.16 0.28 -0.49 0.00 0.00 175.26 176.33 2a1b n VAL 72 N 3.02 0.42 -0.07 2.63 0.31 -1.26 -0.99 118.33 122.39 2a1b n VAL 72 Ca 0.20 -0.37 -0.08 0.00 -0.01 0.00 0.00 64.34 64.07 2a1b n VAL 72 Cb 0.40 -2.43 -0.05 0.00 -0.91 0.00 0.00 33.84 30.85 2a1b n VAL 72 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 2a1b h LEU 73 N 13.83 0.00 -8.69 7.52 3.38 -1.75 -3.47 115.31 126.13 2a1b h LEU 73 Ca -0.42 -0.32 -0.28 0.00 0.09 0.00 0.00 57.88 56.95 2a1b h LEU 73 Cb 1.25 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.85 2a1b h LEU 73 CO 0.96 0.83 -0.62 -0.94 0.09 0.00 0.00 178.44 178.75 2a1b s SER 74 N -5.95 0.58 -0.24 -0.43 1.04 -1.25 -4.97 113.70 102.48 2a1b s SER 74 Ca -0.12 -1.37 -0.20 0.00 0.48 0.00 0.00 55.95 54.74 2a1b s SER 74 Cb 0.01 0.29 0.07 0.00 0.10 0.00 0.00 66.02 66.48 2a1b s SER 74 CO 0.30 -0.78 0.63 -0.89 0.98 0.00 0.00 173.24 173.48 2a1b s THR 75 N -3.99 -0.00 0.22 2.02 2.01 -1.26 -0.64 115.64 114.00 2a1b s THR 75 Ca 0.37 0.01 -0.22 0.00 0.31 0.00 0.00 61.69 62.15 2a1b s THR 75 Cb 0.07 -0.89 0.04 0.00 0.01 0.00 0.00 72.50 71.74 2a1b s THR 75 CO 0.12 0.00 0.72 -2.28 -0.69 0.00 0.00 174.62 172.49 2a1b s HIS 76 N 0.68 -0.29 -0.30 4.92 5.04 -0.97 -5.04 115.29 119.34 2a1b s HIS 76 Ca -0.03 -0.07 -0.10 0.00 -1.54 0.00 0.00 55.06 53.31 2a1b s HIS 76 Cb -0.05 0.65 0.13 0.00 0.04 0.00 0.00 32.58 33.35 2a1b s HIS 76 CO -0.04 -1.05 0.66 0.42 -2.34 0.00 0.00 174.74 172.38 2a1b s ILE 77 N -3.76 -0.93 -0.11 0.89 1.01 -1.26 -1.97 121.20 115.07 2a1b s ILE 77 Ca 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 60.65 60.64 2a1b s ILE 77 Cb -0.04 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.39 2a1b s ILE 77 CO 0.00 0.00 0.19 -0.63 0.00 0.00 0.00 174.94 174.51 2a1b s ILE 78 N 2.81 5.40 -0.08 2.92 1.09 -0.83 -4.94 121.20 127.57 2a1b s ILE 78 Ca -0.06 0.34 -0.15 0.00 -1.10 0.00 0.00 60.65 59.67 2a1b s ILE 78 Cb -0.11 -3.47 -0.12 0.00 -1.06 0.00 0.00 42.46 37.69 2a1b s ILE 78 CO -0.19 0.58 0.55 0.00 -0.10 0.00 0.00 174.94 175.78 2a1b h ALA 79 N 5.21 -0.15 -2.40 9.38 0.00 -1.94 -0.60 119.26 128.76 2a1b h ALA 79 Ca -0.52 -0.20 -0.60 0.00 0.00 0.00 0.00 54.91 53.59 2a1b h ALA 79 Cb 1.22 0.06 -0.42 0.00 0.00 0.00 0.00 17.79 18.65 2a1b h ALA 79 CO 0.62 -0.18 -0.62 0.54 0.00 0.00 0.00 179.25 179.61 2a1b n ARG 80 N -4.85 2.22 -2.05 0.00 5.12 -1.26 -1.00 116.66 114.84 2a1b n ARG 80 Ca -0.06 -4.53 -0.42 0.00 -1.93 0.00 0.00 57.85 50.92 2a1b n ARG 80 Cb 0.22 -2.20 -0.03 0.00 -1.16 0.00 0.00 32.46 29.29 2a1b n ARG 80 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 2a1b s PRO 81 N -2.12 4.24 0.30 5.56 0.04 -1.25 -4.95 135.00 136.82 2a1b s PRO 81 Ca 0.36 2.18 -0.25 0.00 0.04 0.00 0.00 61.00 63.34 2a1b s PRO 81 Cb 0.10 -3.50 -0.16 0.00 0.04 0.00 0.00 34.50 30.98 2a1b s PRO 81 CO -0.06 -0.63 0.35 1.58 0.04 0.00 0.00 177.00 178.28 2a1b n HIS 82 N 5.15 -1.14 0.11 0.56 -0.00 -1.26 -4.77 115.22 113.87 2a1b n HIS 82 Ca 0.14 0.79 -0.13 0.00 0.46 0.00 0.00 57.72 58.98 2a1b n HIS 82 Cb 0.42 -1.89 -0.08 0.00 -0.12 0.00 0.00 29.99 28.31 2a1b n HIS 82 CO 0.00 0.00 0.00 0.93 0.46 0.00 0.00 176.34 177.73 2a1b h GLU 83 N 0.72 -0.26 -1.03 1.57 5.08 -1.97 -2.99 114.58 115.70 2a1b h GLU 83 Ca -0.33 0.02 0.36 0.00 -1.00 0.00 0.00 59.36 58.40 2a1b h GLU 83 Cb 1.44 0.06 -0.15 0.00 0.50 0.00 0.00 28.75 30.59 2a1b h GLU 83 CO 0.52 0.00 0.59 -0.97 -1.00 0.00 0.00 179.01 178.15 2a1b h ASN 84 N -0.50 0.44 -0.89 1.42 -0.00 -2.00 0.82 115.58 114.88 2a1b h ASN 84 Ca -0.03 0.20 0.13 0.00 -0.00 0.00 0.00 56.30 56.60 2a1b h ASN 84 Cb 0.38 0.17 -0.07 0.00 -0.00 0.00 0.00 38.32 38.79 2a1b h ASN 84 CO 0.04 -0.21 0.57 0.25 -0.00 0.00 0.00 177.43 178.09 2a1b h LEU 85 N 0.23 0.71 -1.70 0.34 5.85 -1.88 -0.91 115.31 117.94 2a1b h LEU 85 Ca 0.77 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 59.52 2a1b h LEU 85 Cb 1.89 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 42.81 2a1b h LEU 85 CO -0.62 0.38 -0.03 -0.33 -0.34 0.00 0.00 178.44 177.50 2a1b h GLU 86 N 0.77 0.00 -0.49 1.25 5.08 0.60 -1.87 114.58 119.91 2a1b h GLU 86 Ca 0.43 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.79 2a1b h GLU 86 Cb 0.60 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.84 2a1b h GLU 86 CO -0.20 0.03 0.01 2.48 -1.00 0.00 0.00 179.01 180.33 2a1b n TYR 87 N -3.15 1.78 0.00 4.33 0.18 -0.35 -4.24 117.16 115.71 2a1b n TYR 87 Ca -0.00 -0.79 0.00 0.00 1.88 0.00 0.00 57.90 58.99 2a1b n TYR 87 Cb 0.28 -0.47 0.00 0.00 -0.38 0.00 0.00 39.34 38.77 2a1b n TYR 87 CO 0.00 0.00 0.00 0.28 -2.08 0.00 0.00 176.86 175.06 2a1b n VAL 88 N 0.27 0.00 -4.35 -3.48 0.31 -1.05 -5.10 118.33 104.93 2a1b n VAL 88 Ca 0.27 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.36 2a1b n VAL 88 Cb 1.12 -0.04 -0.08 0.00 -0.91 0.00 0.00 33.84 33.93 2a1b n VAL 88 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2a1b s LEU 89 N -1.07 2.99 -0.07 7.52 1.43 -0.73 -5.02 118.68 123.73 2a1b s LEU 89 Ca 0.00 -0.78 -0.03 0.00 -1.03 0.00 0.00 54.13 52.29 2a1b s LEU 89 Cb 0.00 -1.51 -0.08 0.00 0.03 0.00 0.00 46.19 44.63 2a1b s LEU 89 CO 0.00 0.00 2.75 -0.81 0.23 0.00 0.00 176.35 178.52 2a1b n PRO 90 N -0.81 1.62 0.00 1.29 -0.04 -1.26 -4.27 135.00 131.53 2a1b n PRO 90 Ca -0.06 -0.78 0.13 0.00 -0.04 0.00 0.00 63.50 62.75 2a1b n PRO 90 Cb 0.59 -1.58 0.44 0.00 -0.04 0.00 0.00 33.50 32.92 2a1b n PRO 90 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 2a1b n ILE 91 N 1.74 0.00 -1.43 0.52 -5.35 -1.26 -4.67 119.36 108.90 2a1b n ILE 91 Ca 0.25 -0.03 0.00 0.00 -0.27 0.00 0.00 62.75 62.71 2a1b n ILE 91 Cb 0.69 -0.02 0.00 0.00 -1.74 0.00 0.00 39.64 38.57 2a1b n ILE 91 CO 0.00 0.00 0.00 -2.11 -1.76 0.00 0.00 176.55 172.68 2a1b n ARG 92 N -1.30 2.71 -3.19 6.28 1.85 -1.26 -4.89 116.66 116.87 2a1b n ARG 92 Ca 0.09 0.00 -0.27 0.00 -1.00 0.00 0.00 57.85 56.67 2a1b n ARG 92 Cb 0.32 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.72 2a1b n ARG 92 CO 0.00 0.00 0.00 0.71 -0.01 0.00 0.00 177.63 178.33 2a1b s TYR 93 N 1.65 3.50 0.00 2.89 4.12 -1.26 -4.58 117.35 123.67 2a1b s TYR 93 Ca 0.00 0.58 0.00 0.00 0.02 0.00 0.00 57.07 57.67 2a1b s TYR 93 Cb 0.00 -2.08 0.00 0.00 -1.52 0.00 0.00 41.96 38.36 2a1b s TYR 93 CO 0.00 0.05 0.00 2.41 0.02 0.00 0.00 175.55 178.03 2a1b n THR 94 N -1.55 0.00 0.00 -0.71 -1.04 -1.26 -4.92 114.28 104.80 2a1b n THR 94 Ca -0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.99 2a1b n THR 94 Cb 0.55 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.06 2a1b n THR 94 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2a1b n GLU 95 N 0.00 0.00 0.07 -2.82 4.71 -1.26 -4.61 120.64 116.73 2a1b n GLU 95 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 57.16 57.06 2a1b n GLU 95 Cb 0.00 -0.09 -0.05 0.00 -1.01 0.00 0.00 31.44 30.28 2a1b n GLU 95 CO 0.00 0.00 0.00 0.93 0.09 0.00 0.00 177.13 178.15 2a1b h GLU 96 N 0.00 -0.42 -0.88 3.49 5.08 -2.06 -2.78 114.58 117.02 2a1b h GLU 96 Ca 0.00 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2a1b h GLU 96 Cb 0.00 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2a1b h GLU 96 CO 0.00 -0.28 0.00 1.33 -1.00 0.00 0.00 179.01 179.06 2a1b n VAL 97 N -4.09 0.57 -0.26 3.13 0.24 -1.26 -4.23 118.33 112.42 2a1b n VAL 97 Ca -0.05 -0.29 -0.06 0.00 -2.04 0.00 0.00 64.34 61.90 2a1b n VAL 97 Cb 0.23 -0.43 0.05 0.00 -1.47 0.00 0.00 33.84 32.22 2a1b n VAL 97 CO 0.00 0.00 0.00 -0.08 -2.14 0.00 0.00 176.83 174.61 2a1b h GLU 98 N 0.85 1.03 -0.47 7.34 4.57 -1.85 -2.62 114.58 123.43 2a1b h GLU 98 Ca 0.00 -0.15 -0.01 0.00 -1.18 0.00 0.00 59.36 58.02 2a1b h GLU 98 Cb 0.79 -0.19 -0.02 0.00 -0.16 0.00 0.00 28.75 29.17 2a1b h GLU 98 CO 0.10 0.81 0.27 1.96 -1.18 0.00 0.00 179.01 180.96 2a1b h GLN 99 N 1.00 0.64 -0.12 1.92 4.20 -1.79 -2.64 115.11 118.33 2a1b h GLN 99 Ca 0.25 -0.06 -0.23 0.00 0.06 0.00 0.00 58.65 58.67 2a1b h GLN 99 Cb 0.11 -0.13 0.01 0.00 0.30 0.00 0.00 27.48 27.77 2a1b h GLN 99 CO -0.03 0.46 -0.84 0.35 -0.67 0.00 0.00 178.83 178.10 2a1b h PHE 100 N 0.65 1.07 0.36 2.96 3.57 -1.80 -3.33 116.94 120.42 2a1b h PHE 100 Ca 0.17 -0.50 -0.01 0.00 3.53 0.00 0.00 57.97 61.16 2a1b h PHE 100 Cb 0.00 -0.15 -0.02 0.00 2.79 0.00 0.00 35.95 38.57 2a1b h PHE 100 CO 0.00 1.34 -0.30 -0.09 -2.23 0.00 0.00 178.31 177.03 2a1b h ARG 101 N 0.50 -0.64 0.00 1.11 2.43 -1.21 -3.53 114.38 113.04 2a1b h ARG 101 Ca -0.07 0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 2a1b h ARG 101 Cb 1.48 0.15 0.00 0.00 -0.42 0.00 0.00 29.97 31.17 2a1b h ARG 101 CO 0.17 -0.43 0.00 2.41 -1.51 0.00 0.00 179.97 180.61