#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 -0.43 -1.33 -5.35 -1.26 -3.81 119.36 107.18 2a1b n ILE 3 Ca 0.00 0.00 -0.14 0.00 -0.27 0.00 0.00 62.75 62.34 2a1b n ILE 3 Cb 0.00 -0.03 -0.01 0.00 -1.74 0.00 0.00 39.64 37.87 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 0.80 -1.73 -3.34 -1.28 0.00 -0.00 -4.48 120.51 110.49 2a1b n ALA 4 Ca 0.10 0.09 -0.33 0.00 0.00 0.00 0.00 53.44 53.30 2a1b n ALA 4 Cb 0.03 -0.49 -0.16 0.00 0.00 0.00 0.00 19.45 18.83 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 -0.42 2.54 -0.13 0.00 0.11 -0.06 -2.90 120.40 119.54 2a1b s VAL 5 Ca 0.20 -0.83 0.03 0.00 -2.93 0.00 0.00 61.98 58.44 2a1b s VAL 5 Cb -0.25 -2.04 0.01 0.00 -1.53 0.00 0.00 36.38 32.57 2a1b s VAL 5 CO 0.19 0.53 -0.21 -0.83 -3.33 0.00 0.00 175.10 171.45 2a1b s GLY 6 N 0.60 1.28 0.07 6.54 0.00 -0.51 -1.91 107.32 113.39 2a1b s GLY 6 Ca -0.10 -0.99 0.01 0.00 0.00 0.00 0.00 44.72 43.63 2a1b s GLY 6 CO 0.03 -0.02 -0.05 -3.16 0.00 0.00 0.00 173.10 169.90 2a1b s MET 7 N 0.77 0.70 -0.17 2.90 0.23 -0.91 0.10 119.30 122.93 2a1b s MET 7 Ca -0.09 -1.23 -0.07 0.00 -1.03 0.00 0.00 55.69 53.27 2a1b s MET 7 Cb -0.16 -0.02 0.07 0.00 -1.53 0.00 0.00 34.83 33.19 2a1b s MET 7 CO -0.00 -0.05 0.37 -1.50 -2.03 0.00 0.00 175.02 171.81 2a1b s ILE 8 N -3.55 -0.33 0.53 3.16 2.07 -0.48 -2.37 121.20 120.23 2a1b s ILE 8 Ca 0.08 0.16 -0.03 0.00 -1.41 0.00 0.00 60.65 59.44 2a1b s ILE 8 Cb 0.05 -0.58 0.00 0.00 0.13 0.00 0.00 42.46 42.07 2a1b s ILE 8 CO -0.07 0.07 0.80 -0.70 -1.91 0.00 0.00 174.94 173.14 2a1b s GLU 9 N 2.02 2.98 -0.07 3.50 2.12 0.30 -1.65 118.70 127.89 2a1b s GLU 9 Ca -0.05 -0.21 -0.30 0.00 0.36 0.00 0.00 54.97 54.78 2a1b s GLU 9 Cb -0.11 -2.39 0.10 0.00 0.26 0.00 0.00 34.13 31.99 2a1b s GLU 9 CO -0.12 -0.52 0.85 -0.08 -0.54 0.00 0.00 175.26 174.85 2a1b s THR 10 N -2.81 0.00 -0.31 -1.70 -1.32 -0.51 -2.08 115.64 106.91 2a1b s THR 10 Ca 0.52 0.00 -0.15 0.00 -1.21 0.00 0.00 61.69 60.84 2a1b s THR 10 Cb -0.10 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.87 2a1b s THR 10 CO 0.42 0.00 0.39 -0.60 -2.21 0.00 0.00 174.62 172.62 2a1b s ARG 11 N -1.70 3.77 0.00 7.08 3.52 -0.24 -1.11 118.95 130.27 2a1b s ARG 11 Ca -0.03 -0.18 0.00 0.00 -0.13 0.00 0.00 55.73 55.39 2a1b s ARG 11 Cb -0.00 -3.74 0.00 0.00 -1.56 0.00 0.00 34.95 29.65 2a1b s ARG 11 CO 0.01 -0.43 0.00 0.41 -0.81 0.00 0.00 175.30 174.48 2a1b n GLY 12 N 4.81 2.56 0.14 8.12 0.00 0.21 -3.96 105.19 117.08 2a1b n GLY 12 Ca -0.08 -1.73 -0.23 0.00 0.00 0.00 0.00 46.02 43.98 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 0.73 0.00 1.61 3.57 -1.90 -3.28 116.94 117.66 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 0.11 0.00 0.00 6.41 0.11 -1.99 -1.73 132.00 134.91 2a1b h PRO 14 Ca -0.34 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.68 2a1b h PRO 14 Cb 2.10 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 33.20 2a1b h PRO 14 CO 0.18 0.06 -0.54 0.00 -0.21 0.00 0.00 178.00 177.49 2a1b h ALA 15 N 1.94 0.72 0.00 -0.75 0.00 -1.87 -3.10 119.26 116.20 2a1b h ALA 15 Ca -0.00 -0.39 -0.17 0.00 0.00 0.00 0.00 54.91 54.35 2a1b h ALA 15 Cb 0.10 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2a1b h ALA 15 CO 0.01 0.51 -0.81 -0.24 0.00 0.00 0.00 179.25 178.71 2a1b h VAL 16 N 0.00 1.46 -0.14 0.00 3.04 -1.40 -2.62 116.25 116.58 2a1b h VAL 16 Ca -0.02 -2.91 -0.11 0.00 -1.01 0.00 0.00 66.70 62.65 2a1b h VAL 16 Cb 1.31 2.62 0.00 0.00 -2.01 0.00 0.00 31.29 33.22 2a1b h VAL 16 CO 0.05 0.80 -0.36 0.58 -1.01 0.00 0.00 177.57 177.62 2a1b h VAL 17 N 0.00 1.36 0.00 1.51 2.07 -1.40 -2.15 116.25 117.64 2a1b h VAL 17 Ca -0.01 -1.64 -0.06 0.00 0.82 0.00 0.00 66.70 65.81 2a1b h VAL 17 Cb 1.56 2.05 -0.01 0.00 -1.52 0.00 0.00 31.29 33.37 2a1b h VAL 17 CO 0.11 0.49 -0.29 -0.08 0.02 0.00 0.00 177.57 177.81 2a1b h GLU 18 N 0.10 0.00 -0.22 1.57 4.57 -1.58 0.22 114.58 119.24 2a1b h GLU 18 Ca -0.01 0.00 -0.20 0.00 -1.18 0.00 0.00 59.36 57.98 2a1b h GLU 18 Cb 0.97 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.56 2a1b h GLU 18 CO 0.08 0.29 -0.64 0.00 -1.18 0.00 0.00 179.01 177.56 2a1b h ALA 19 N 1.71 0.45 -0.23 2.92 0.00 -1.41 -2.65 119.26 120.05 2a1b h ALA 19 Ca -0.00 -0.55 -0.17 0.00 0.00 0.00 0.00 54.91 54.19 2a1b h ALA 19 Cb 0.54 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 2a1b h ALA 19 CO 0.04 0.69 -0.54 0.00 0.00 0.00 0.00 179.25 179.44 2a1b h ALA 20 N 0.70 0.62 -0.05 0.00 0.00 -0.66 -2.36 119.26 117.50 2a1b h ALA 20 Ca -0.01 -0.51 -0.06 0.00 0.00 0.00 0.00 54.91 54.33 2a1b h ALA 20 Cb 1.24 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 2a1b h ALA 20 CO 0.13 0.69 -0.26 0.22 0.00 0.00 0.00 179.25 180.03 2a1b h ASP 21 N 0.52 0.09 0.30 0.00 3.58 -0.57 -2.82 116.42 117.52 2a1b h ASP 21 Ca 0.01 -0.02 -0.01 0.00 0.42 0.00 0.00 57.03 57.42 2a1b h ASP 21 Cb 1.11 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 42.14 2a1b h ASP 21 CO 0.11 0.35 -0.14 0.28 -2.88 0.00 0.00 179.24 176.96 2a1b h SER 22 N 0.08 -0.34 -0.77 2.28 0.02 -1.25 -3.05 113.55 110.53 2a1b h SER 22 Ca 0.01 0.01 0.16 0.00 -0.84 0.00 0.00 61.79 61.13 2a1b h SER 22 Cb 0.51 0.09 -0.14 0.00 0.14 0.00 0.00 62.40 62.99 2a1b h SER 22 CO 0.04 -0.02 -0.16 0.24 -1.14 0.00 0.00 176.83 175.78 2a1b h MET 23 N -0.85 0.01 0.00 3.45 2.86 -1.47 0.53 114.93 119.46 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 0.31 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.96 2a1b h MET 23 CO 0.07 0.01 0.00 -0.24 1.06 0.00 0.00 176.91 177.80 2a1b h VAL 24 N 0.01 0.00 0.02 -2.22 3.04 -1.62 -3.08 116.25 112.40 2a1b h VAL 24 Ca 0.38 -0.28 -0.40 0.00 -1.01 0.00 0.00 66.70 65.39 2a1b h VAL 24 Cb 0.59 1.12 -0.06 0.00 -2.01 0.00 0.00 31.29 30.93 2a1b h VAL 24 CO -0.78 0.00 -2.35 0.29 -1.01 0.00 0.00 177.57 173.72 2a1b n LYS 25 N -2.68 0.65 0.11 4.17 5.02 0.14 -4.46 118.16 121.10 2a1b n LYS 25 Ca 0.00 0.22 0.09 0.00 -2.02 0.00 0.00 58.31 56.61 2a1b n LYS 25 Cb 0.21 -1.56 0.44 0.00 -0.02 0.00 0.00 35.03 34.10 2a1b n LYS 25 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2a1b n ALA 26 N -3.46 1.33 -3.66 7.82 0.00 0.13 -4.84 120.51 117.82 2a1b n ALA 26 Ca -0.45 0.10 -0.10 0.00 0.00 0.00 0.00 53.44 52.99 2a1b n ALA 26 Cb 0.96 -1.29 0.02 0.00 0.00 0.00 0.00 19.45 19.14 2a1b n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2a1b s ALA 27 N -3.33 -0.44 -1.38 0.00 0.00 -1.17 -4.59 121.76 110.85 2a1b s ALA 27 Ca 0.01 -0.93 -0.07 0.00 0.00 0.00 0.00 51.96 50.98 2a1b s ALA 27 Cb 0.07 0.73 0.08 0.00 0.00 0.00 0.00 23.12 24.00 2a1b s ALA 27 CO 0.25 -0.95 2.46 0.54 0.00 0.00 0.00 175.76 178.06 2a1b n ARG 28 N -0.55 4.32 -4.67 0.00 5.12 -1.26 -4.75 116.66 114.87 2a1b n ARG 28 Ca -0.07 -3.20 -0.30 0.00 -1.93 0.00 0.00 57.85 52.35 2a1b n ARG 28 Cb 0.60 -2.70 -0.13 0.00 -1.16 0.00 0.00 32.46 29.07 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 -0.29 2.63 -0.27 1.55 -7.23 -1.26 -4.58 120.40 110.94 2a1b s VAL 29 Ca 0.56 -1.28 -0.10 0.00 -1.81 0.00 0.00 61.98 59.35 2a1b s VAL 29 Cb 0.18 -2.10 -0.04 0.00 0.56 0.00 0.00 36.38 34.98 2a1b s VAL 29 CO -0.08 0.31 0.15 -0.89 -0.31 0.00 0.00 175.10 174.28 2a1b s THR 30 N -0.92 4.90 -0.26 5.32 2.01 0.16 -4.66 115.64 122.19 2a1b s THR 30 Ca 0.14 -0.01 -0.29 0.00 0.31 0.00 0.00 61.69 61.84 2a1b s THR 30 Cb -0.10 -3.34 -0.03 0.00 0.01 0.00 0.00 72.50 69.04 2a1b s THR 30 CO 0.05 0.26 1.79 -0.22 -0.69 0.00 0.00 174.62 175.80 2a1b s LEU 31 N 1.70 3.67 -0.00 4.42 2.96 -1.26 -1.10 118.68 129.06 2a1b s LEU 31 Ca 0.07 1.54 0.06 0.00 -0.22 0.00 0.00 54.13 55.58 2a1b s LEU 31 Cb -0.16 -3.53 -0.24 0.00 0.50 0.00 0.00 46.19 42.77 2a1b s LEU 31 CO 0.08 -1.55 0.83 -0.37 -1.32 0.00 0.00 176.35 174.02 2a1b h VAL 32 N 6.56 1.10 0.00 1.68 -1.51 -1.02 -3.49 116.25 119.58 2a1b h VAL 32 Ca -0.35 -2.86 0.00 0.00 -1.23 0.00 0.00 66.70 62.25 2a1b h VAL 32 Cb 1.17 2.60 0.00 0.00 -2.13 0.00 0.00 31.29 32.93 2a1b h VAL 32 CO 1.01 0.70 0.00 0.61 -1.23 0.00 0.00 177.57 178.66 2a1b n GLY 33 N 1.57 0.81 3.08 5.19 0.00 -1.17 -4.62 105.19 110.05 2a1b n GLY 33 Ca -0.14 -1.03 -0.27 0.00 0.00 0.00 0.00 46.02 44.59 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 1.76 -0.10 1.61 -0.85 -1.26 -0.70 117.35 115.81 2a1b s TYR 34 Ca 0.00 -0.66 -0.01 0.00 -0.52 0.00 0.00 57.07 55.88 2a1b s TYR 34 Cb 0.00 -1.24 -0.03 0.00 0.38 0.00 0.00 41.96 41.07 2a1b s TYR 34 CO 0.00 -0.30 -0.04 -2.00 -1.52 0.00 0.00 175.55 171.69 2a1b s GLU 35 N 0.52 3.05 -0.27 -3.49 2.56 -0.03 -4.93 118.70 116.12 2a1b s GLU 35 Ca -0.15 -0.50 -0.05 0.00 0.00 0.00 0.00 54.97 54.27 2a1b s GLU 35 Cb -0.16 -2.73 0.01 0.00 2.00 0.00 0.00 34.13 33.24 2a1b s GLU 35 CO 0.05 0.57 0.03 0.15 -0.56 0.00 0.00 175.26 175.50 2a1b s LYS 36 N -0.54 3.16 0.01 4.30 1.02 -1.26 -0.10 119.74 126.33 2a1b s LYS 36 Ca 0.08 -0.80 0.22 0.00 0.02 0.00 0.00 55.97 55.50 2a1b s LYS 36 Cb -0.12 -3.22 -0.04 0.00 -0.52 0.00 0.00 37.83 33.94 2a1b s LYS 36 CO 0.02 -0.36 0.98 -0.89 -0.92 0.00 0.00 175.35 174.18 2a1b n ILE 37 N 4.82 0.05 0.00 2.17 -0.00 -1.02 -5.04 119.36 120.34 2a1b n ILE 37 Ca -0.16 -0.13 0.00 0.00 -0.00 0.00 0.00 62.75 62.46 2a1b n ILE 37 Cb 0.49 0.53 0.00 0.00 -0.00 0.00 0.00 39.64 40.65 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 1.43 0.08 1.05 7.39 0.00 -1.24 -4.98 105.19 108.92 2a1b n GLY 38 Ca 0.03 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.52 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 -0.60 -1.87 0.00 1.61 2.88 -1.26 -3.87 113.62 110.51 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 -0.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.99 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 -0.82 0.14 3.73 0.46 0.00 -1.26 -4.96 105.19 102.48 2a1b n GLY 40 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 -1.09 4.29 -0.11 1.61 0.52 -1.25 -0.62 118.95 122.30 2a1b s ARG 41 Ca 0.00 0.31 -0.06 0.00 -0.52 0.00 0.00 55.73 55.46 2a1b s ARG 41 Cb 0.00 -3.42 0.05 0.00 0.52 0.00 0.00 34.95 32.10 2a1b s ARG 41 CO 0.00 0.21 0.27 0.14 0.02 0.00 0.00 175.30 175.94 2a1b s VAL 42 N 0.49 -0.08 0.14 3.52 -7.23 -0.27 -2.44 120.40 114.53 2a1b s VAL 42 Ca 0.22 0.16 0.03 0.00 -1.81 0.00 0.00 61.98 60.58 2a1b s VAL 42 Cb -0.14 -0.41 -0.04 0.00 0.56 0.00 0.00 36.38 36.35 2a1b s VAL 42 CO 0.08 0.06 0.22 -0.89 -0.31 0.00 0.00 175.10 174.26 2a1b s THR 43 N 1.40 5.05 -0.08 5.32 2.01 0.86 -1.42 115.64 128.78 2a1b s THR 43 Ca -0.08 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.19 2a1b s THR 43 Cb -0.10 -3.57 0.01 0.00 0.01 0.00 0.00 72.50 68.85 2a1b s THR 43 CO -0.09 -0.05 -0.18 -0.69 -0.69 0.00 0.00 174.62 172.92 2a1b s VAL 44 N -1.69 1.58 -0.08 3.82 1.01 -0.66 -0.85 120.40 123.53 2a1b s VAL 44 Ca 0.33 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.62 2a1b s VAL 44 Cb -0.11 -1.39 -0.01 0.00 0.00 0.00 0.00 36.38 34.87 2a1b s VAL 44 CO 0.27 0.45 -0.22 -0.63 0.00 0.00 0.00 175.10 174.97 2a1b s ILE 45 N 0.52 2.28 0.30 2.22 1.01 0.12 -1.38 121.20 126.26 2a1b s ILE 45 Ca -0.17 -0.97 0.05 0.00 0.00 0.00 0.00 60.65 59.57 2a1b s ILE 45 Cb -0.17 -1.86 -0.06 0.00 0.01 0.00 0.00 42.46 40.38 2a1b s ILE 45 CO 0.06 0.56 0.01 0.68 0.00 0.00 0.00 174.94 176.25 2a1b s VAL 46 N -0.01 1.40 0.01 2.92 -7.23 0.28 -0.42 120.40 117.36 2a1b s VAL 46 Ca -0.07 -2.05 -0.01 0.00 -1.81 0.00 0.00 61.98 58.04 2a1b s VAL 46 Cb -0.15 -2.64 -0.01 0.00 0.56 0.00 0.00 36.38 34.15 2a1b s VAL 46 CO 0.05 -0.14 0.00 -0.13 -0.31 0.00 0.00 175.10 174.57 2a1b s ARG 47 N -3.81 0.17 0.00 4.82 1.81 -0.26 -1.42 118.95 120.25 2a1b s ARG 47 Ca 0.33 -0.27 0.00 0.00 -1.72 0.00 0.00 55.73 54.07 2a1b s ARG 47 Cb 0.07 0.06 0.00 0.00 -0.45 0.00 0.00 34.95 34.63 2a1b s ARG 47 CO 0.14 -0.03 0.00 0.41 -0.68 0.00 0.00 175.30 175.14 2a1b n GLY 48 N 2.36 -0.63 3.47 -3.53 0.00 -1.14 0.41 105.19 106.13 2a1b n GLY 48 Ca -0.18 -0.91 -0.30 0.00 0.00 0.00 0.00 46.02 44.64 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 0.26 -0.02 1.61 1.11 -1.26 -2.51 116.67 111.85 2a1b s ASP 49 Ca 0.00 0.89 -0.26 0.00 0.18 0.00 0.00 52.55 53.36 2a1b s ASP 49 Cb 0.00 -1.29 -0.20 0.00 1.07 0.00 0.00 42.92 42.49 2a1b s ASP 49 CO 0.00 -4.56 1.25 1.62 1.18 0.00 0.00 175.17 174.67 2a1b h VAL 50 N -2.87 1.38 0.00 -1.27 3.04 -1.91 0.65 116.25 115.27 2a1b h VAL 50 Ca -0.48 -1.16 0.00 0.00 -1.01 0.00 0.00 66.70 64.05 2a1b h VAL 50 Cb 1.32 2.17 0.00 0.00 -2.01 0.00 0.00 31.29 32.77 2a1b h VAL 50 CO 0.36 0.30 0.00 0.77 -1.01 0.00 0.00 177.57 177.99 2a1b h SER 51 N -0.50 0.00 0.00 3.17 4.64 -1.98 -0.12 113.55 118.76 2a1b h SER 51 Ca -0.00 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2a1b h SER 51 Cb 0.50 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.59 2a1b h SER 51 CO 0.00 0.00 -0.01 1.23 -0.87 0.00 0.00 176.83 177.18 2a1b h GLY 52 N 2.67 0.00 2.00 -0.77 0.00 -1.90 -2.22 103.07 102.86 2a1b h GLY 52 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 2a1b h GLY 52 CO 0.00 0.01 -0.06 -2.08 0.00 0.00 0.00 176.54 174.40 2a1b h VAL 53 N -0.97 0.39 0.00 4.60 2.07 -0.73 -2.55 116.25 119.06 2a1b h VAL 53 Ca -0.00 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.17 2a1b h VAL 53 Cb 0.98 1.24 0.00 0.00 -1.52 0.00 0.00 31.29 31.99 2a1b h VAL 53 CO 0.00 0.06 0.00 0.00 0.02 0.00 0.00 177.57 177.65 2a1b n GLN 54 N -3.51 0.00 -0.62 1.57 6.02 -0.07 -2.52 117.38 118.26 2a1b n GLN 54 Ca -0.02 0.50 0.47 0.00 -0.01 0.00 0.00 57.00 57.94 2a1b n GLN 54 Cb 0.19 -1.11 0.74 0.00 1.02 0.00 0.00 30.24 31.07 2a1b n GLN 54 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2a1b n ALA 55 N -1.99 1.68 0.04 -1.58 0.00 -0.84 0.10 120.51 117.92 2a1b n ALA 55 Ca 0.00 0.65 -0.20 0.00 0.00 0.00 0.00 53.44 53.89 2a1b n ALA 55 Cb 0.00 -1.05 -0.14 0.00 0.00 0.00 0.00 19.45 18.26 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 0.44 0.58 0.00 4.64 -1.57 -3.00 113.55 114.65 2a1b h SER 56 Ca 0.86 -0.78 -0.05 0.00 -0.47 0.00 0.00 61.79 61.36 2a1b h SER 56 Cb 3.35 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 65.29 2a1b h SER 56 CO -0.09 1.67 -0.25 0.58 -0.87 0.00 0.00 176.83 177.88 2a1b h VAL 57 N 0.08 0.78 0.00 0.95 2.07 -0.04 -0.56 116.25 119.52 2a1b h VAL 57 Ca -0.35 -1.02 0.00 0.00 0.82 0.00 0.00 66.70 66.16 2a1b h VAL 57 Cb 2.05 1.62 0.00 0.00 -1.52 0.00 0.00 31.29 33.45 2a1b h VAL 57 CO 0.13 0.24 0.00 -1.20 0.02 0.00 0.00 177.57 176.76 2a1b n SER 58 N -3.66 0.00 -0.34 0.57 7.64 0.06 -2.73 113.62 115.16 2a1b n SER 58 Ca -0.01 0.59 -0.06 0.00 1.01 0.00 0.00 58.87 60.39 2a1b n SER 58 Cb 0.37 -0.22 -0.03 0.00 -1.01 0.00 0.00 64.21 63.32 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 -0.22 -0.88 -0.43 0.00 -1.50 -0.53 119.26 113.71 2a1b h ALA 59 Ca 0.00 0.18 0.17 0.00 0.00 0.00 0.00 54.91 55.25 2a1b h ALA 59 Cb 0.00 1.11 -0.16 0.00 0.00 0.00 0.00 17.79 18.74 2a1b h ALA 59 CO 0.00 -0.80 -0.25 0.41 0.00 0.00 0.00 179.25 178.61 2a1b n GLY 60 N -1.38 -1.56 0.33 0.00 0.00 -0.22 -0.20 105.19 102.15 2a1b n GLY 60 Ca 0.05 0.95 -0.03 0.00 0.00 0.00 0.00 46.02 46.98 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 1.22 -0.54 -0.61 2.04 -0.89 -0.87 117.51 117.87 2a1b h ILE 61 Ca 0.39 -0.40 -0.11 0.00 1.00 0.00 0.00 64.86 65.74 2a1b h ILE 61 Cb 0.61 -0.05 -0.02 0.00 -0.74 0.00 0.00 36.82 36.62 2a1b h ILE 61 CO -0.89 0.21 -0.10 -0.33 0.00 0.00 0.00 178.15 177.03 2a1b h GLU 62 N 1.17 1.02 -0.29 2.37 5.08 -0.51 -2.76 114.58 120.65 2a1b h GLU 62 Ca 0.32 -0.38 -0.14 0.00 -1.00 0.00 0.00 59.36 58.16 2a1b h GLU 62 Cb -0.13 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.05 2a1b h GLU 62 CO -0.07 1.06 -0.38 0.00 -1.00 0.00 0.00 179.01 178.62 2a1b h ALA 63 N 0.92 0.78 0.06 3.43 0.00 -1.08 -2.92 119.26 120.46 2a1b h ALA 63 Ca 0.14 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 2a1b h ALA 63 Cb 0.67 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.35 2a1b h ALA 63 CO 0.05 0.65 -0.03 0.00 0.00 0.00 0.00 179.25 179.92 2a1b h ALA 64 N 1.01 -0.08 -0.02 0.00 0.00 -1.14 -3.06 119.26 115.98 2a1b h ALA 64 Ca 0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 2a1b h ALA 64 Cb 0.91 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.73 2a1b h ALA 64 CO 0.08 -0.45 -0.02 -0.91 0.00 0.00 0.00 179.25 177.95 2a1b h ASN 65 N -0.28 0.02 0.65 0.00 2.35 -1.52 -1.39 115.58 115.40 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 0.25 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 38.61 2a1b h ASN 65 CO 0.01 0.05 0.00 0.54 -1.65 0.00 0.00 177.43 176.38 2a1b n ARG 66 N -4.50 0.10 -2.27 0.81 1.74 -1.10 -4.48 116.66 106.95 2a1b n ARG 66 Ca -0.03 0.11 -0.36 0.00 -0.77 0.00 0.00 57.85 56.80 2a1b n ARG 66 Cb 0.11 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.05 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 -2.87 3.16 -0.23 1.55 1.01 -0.52 -4.85 120.40 117.64 2a1b s VAL 67 Ca 0.14 0.81 -0.02 0.00 0.00 0.00 0.00 61.98 62.91 2a1b s VAL 67 Cb 0.14 -3.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.13 2a1b s VAL 67 CO 0.38 -0.07 1.28 0.59 0.00 0.00 0.00 175.10 177.28 2a1b n ASN 68 N -0.79 1.37 0.00 3.32 3.02 -1.26 -0.87 115.26 120.05 2a1b n ASN 68 Ca 0.09 -2.03 0.00 0.00 -0.03 0.00 0.00 54.58 52.61 2a1b n ASN 68 Cb 0.49 -0.61 0.00 0.00 -0.61 0.00 0.00 39.78 39.05 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 3.78 -0.76 3.67 7.41 0.00 -1.26 -5.08 105.19 112.94 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 -0.13 1.42 -0.47 -0.02 0.00 -0.05 -4.90 107.32 103.17 2a1b s GLY 70 Ca 0.00 1.35 0.03 0.00 0.00 0.00 0.00 44.72 46.10 2a1b s GLY 70 CO 0.00 3.29 0.34 -0.54 0.00 0.00 0.00 173.10 176.19 2a1b s GLU 71 N 3.67 1.25 -0.18 2.90 0.41 -1.25 -4.55 118.70 120.95 2a1b s GLU 71 Ca 0.84 -2.25 -0.31 0.00 -0.41 0.00 0.00 54.97 52.85 2a1b s GLU 71 Cb -0.43 -1.98 -0.08 0.00 -1.78 0.00 0.00 34.13 29.86 2a1b s GLU 71 CO 0.38 -1.30 2.13 0.28 -0.49 0.00 0.00 175.26 176.26 2a1b n VAL 72 N 2.94 0.43 -0.07 2.63 0.31 -1.26 -1.08 118.33 122.23 2a1b n VAL 72 Ca 0.22 -0.32 -0.08 0.00 -0.01 0.00 0.00 64.34 64.15 2a1b n VAL 72 Cb 0.41 -2.26 -0.05 0.00 -0.91 0.00 0.00 33.84 31.04 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 12.99 0.00 -8.71 7.52 3.38 -1.73 -3.47 115.31 125.28 2a1b h LEU 73 Ca -0.41 -0.26 -0.28 0.00 0.09 0.00 0.00 57.88 57.02 2a1b h LEU 73 Cb 1.26 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.86 2a1b h LEU 73 CO 0.97 0.83 -0.62 -0.94 0.09 0.00 0.00 178.44 178.77 2a1b s SER 74 N -5.94 0.61 -0.26 -0.43 1.04 -1.24 -4.97 113.70 102.51 2a1b s SER 74 Ca -0.13 -1.38 -0.21 0.00 0.48 0.00 0.00 55.95 54.71 2a1b s SER 74 Cb 0.01 0.28 0.07 0.00 0.10 0.00 0.00 66.02 66.48 2a1b s SER 74 CO 0.29 -0.79 0.68 -0.89 0.98 0.00 0.00 173.24 173.51 2a1b s THR 75 N -3.98 -0.00 0.25 2.02 2.01 -1.26 -0.54 115.64 114.14 2a1b s THR 75 Ca 0.38 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 62.16 2a1b s THR 75 Cb 0.07 -0.95 0.03 0.00 0.01 0.00 0.00 72.50 71.66 2a1b s THR 75 CO 0.12 0.00 0.70 -2.28 -0.69 0.00 0.00 174.62 172.47 2a1b s HIS 76 N 0.77 -0.27 -0.29 4.92 5.04 -1.00 -5.04 115.29 119.42 2a1b s HIS 76 Ca -0.03 -0.12 -0.11 0.00 -1.54 0.00 0.00 55.06 53.26 2a1b s HIS 76 Cb -0.05 0.67 0.12 0.00 0.04 0.00 0.00 32.58 33.36 2a1b s HIS 76 CO -0.06 -1.13 0.64 0.42 -2.34 0.00 0.00 174.74 172.27 2a1b s ILE 77 N -3.86 -0.81 -0.14 0.89 1.01 -1.26 -2.13 121.20 114.90 2a1b s ILE 77 Ca 0.09 0.01 -0.08 0.00 0.00 0.00 0.00 60.65 60.66 2a1b s ILE 77 Cb -0.05 -0.98 -0.04 0.00 0.01 0.00 0.00 42.46 41.40 2a1b s ILE 77 CO 0.02 0.00 0.15 -0.63 0.00 0.00 0.00 174.94 174.48 2a1b s ILE 78 N 2.67 5.46 -0.07 2.92 1.09 -0.80 -4.94 121.20 127.53 2a1b s ILE 78 Ca -0.06 0.23 -0.16 0.00 -1.10 0.00 0.00 60.65 59.56 2a1b s ILE 78 Cb -0.11 -3.43 -0.12 0.00 -1.06 0.00 0.00 42.46 37.74 2a1b s ILE 78 CO -0.19 0.57 0.61 0.00 -0.10 0.00 0.00 174.94 175.83 2a1b h ALA 79 N 5.42 -0.21 -2.39 9.38 0.00 -1.94 -0.13 119.26 129.39 2a1b h ALA 79 Ca -0.51 -0.18 -0.60 0.00 0.00 0.00 0.00 54.91 53.61 2a1b h ALA 79 Cb 1.21 0.08 -0.42 0.00 0.00 0.00 0.00 17.79 18.66 2a1b h ALA 79 CO 0.63 -0.24 -0.62 0.54 0.00 0.00 0.00 179.25 179.56 2a1b n ARG 80 N -4.90 2.24 -1.98 0.00 5.12 -1.26 -0.82 116.66 115.06 2a1b n ARG 80 Ca -0.06 -4.53 -0.42 0.00 -1.93 0.00 0.00 57.85 50.90 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 -2.14 4.21 0.30 5.56 0.04 -1.25 -4.94 135.00 136.78 2a1b s PRO 81 Ca 0.36 2.28 -0.25 0.00 0.04 0.00 0.00 61.00 63.43 2a1b s PRO 81 Cb 0.11 -3.53 -0.16 0.00 0.04 0.00 0.00 34.50 30.95 2a1b s PRO 81 CO -0.06 -0.69 0.33 1.58 0.04 0.00 0.00 177.00 178.21 2a1b n HIS 82 N 5.33 -1.20 0.09 0.56 -0.00 -1.26 -4.77 115.22 113.98 2a1b n HIS 82 Ca 0.15 0.80 -0.13 0.00 0.46 0.00 0.00 57.72 58.99 2a1b n HIS 82 Cb 0.41 -1.88 -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 0.70 -0.20 -1.00 1.57 5.08 -1.97 -3.05 114.58 115.71 2a1b h GLU 83 Ca -0.33 0.01 0.33 0.00 -1.00 0.00 0.00 59.36 58.37 2a1b h GLU 83 Cb 1.44 0.05 -0.15 0.00 0.50 0.00 0.00 28.75 30.58 2a1b h GLU 83 CO 0.52 0.05 0.55 -0.97 -1.00 0.00 0.00 179.01 178.17 2a1b h ASN 84 N -0.44 0.48 -0.90 1.42 -0.00 -1.99 0.75 115.58 114.89 2a1b h ASN 84 Ca -0.02 0.20 0.17 0.00 -0.00 0.00 0.00 56.30 56.64 2a1b h ASN 84 Cb 0.35 0.15 -0.07 0.00 -0.00 0.00 0.00 38.32 38.75 2a1b h ASN 84 CO 0.04 -0.16 0.58 0.25 -0.00 0.00 0.00 177.43 178.13 2a1b h LEU 85 N 0.29 0.59 -1.47 0.34 5.85 -1.89 -0.53 115.31 118.49 2a1b h LEU 85 Ca 0.74 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 59.49 2a1b h LEU 85 Cb 1.70 -0.07 -0.00 0.00 0.37 0.00 0.00 40.66 42.66 2a1b h LEU 85 CO -0.62 0.27 -0.05 -0.33 -0.34 0.00 0.00 178.44 177.37 2a1b h GLU 86 N 0.61 0.00 -0.50 1.25 5.08 0.43 -1.74 114.58 119.71 2a1b h GLU 86 Ca 0.47 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.81 2a1b h GLU 86 Cb 0.87 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.11 2a1b h GLU 86 CO -0.21 0.05 0.02 2.48 -1.00 0.00 0.00 179.01 180.34 2a1b n TYR 87 N -3.17 1.82 0.00 4.33 0.18 -0.21 -4.26 117.16 115.85 2a1b n TYR 87 Ca 0.00 -0.80 0.00 0.00 1.88 0.00 0.00 57.90 58.98 2a1b n TYR 87 Cb 0.32 -0.48 0.00 0.00 -0.38 0.00 0.00 39.34 38.80 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 -4.28 -3.48 0.31 -1.07 -5.10 118.33 104.98 2a1b n VAL 88 Ca 0.27 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.37 2a1b n VAL 88 Cb 1.14 -0.11 -0.07 0.00 -0.91 0.00 0.00 33.84 33.88 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 -1.35 3.19 -0.08 7.52 1.43 -0.68 -5.02 118.68 123.69 2a1b s LEU 89 Ca 0.00 -0.67 -0.03 0.00 -1.03 0.00 0.00 54.13 52.41 2a1b s LEU 89 Cb 0.00 -1.70 -0.06 0.00 0.03 0.00 0.00 46.19 44.45 2a1b s LEU 89 CO 0.00 -0.02 2.65 -0.81 0.23 0.00 0.00 176.35 178.40 2a1b n PRO 90 N -0.91 1.59 0.00 1.29 -0.04 -1.26 -4.26 135.00 131.40 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 -1.54 0.46 0.00 -0.04 0.00 0.00 33.50 32.97 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 1.65 0.00 -1.40 0.52 -5.35 -1.26 -4.67 119.36 108.84 2a1b n ILE 91 Ca 0.24 -0.03 0.00 0.00 -0.27 0.00 0.00 62.75 62.68 2a1b n ILE 91 Cb 0.66 -0.01 0.00 0.00 -1.74 0.00 0.00 39.64 38.55 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 -1.24 2.83 -3.22 6.28 1.85 -1.26 -4.89 116.66 117.02 2a1b n ARG 92 Ca 0.09 0.00 -0.26 0.00 -1.00 0.00 0.00 57.85 56.68 2a1b n ARG 92 Cb 0.32 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.71 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 1.74 3.50 0.00 2.89 4.12 -1.26 -4.58 117.35 123.77 2a1b s TYR 93 Ca 0.00 0.55 0.00 0.00 0.02 0.00 0.00 57.07 57.64 2a1b s TYR 93 Cb 0.00 -2.05 0.00 0.00 -1.52 0.00 0.00 41.96 38.39 2a1b s TYR 93 CO 0.00 0.07 0.00 2.41 0.02 0.00 0.00 175.55 178.05 2a1b n THR 94 N -1.55 0.00 0.00 -0.71 -1.04 -1.26 -4.92 114.28 104.79 2a1b n THR 94 Ca -0.03 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.98 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 0.06 -2.82 4.71 -1.26 -4.62 120.64 116.71 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 30.29 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 -0.38 -0.90 3.49 5.08 -2.06 -2.77 114.58 117.03 2a1b h GLU 96 Ca 0.00 0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 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 -0.26 0.00 1.33 -1.00 0.00 0.00 179.01 179.09 2a1b n VAL 97 N -4.05 0.68 -0.27 3.13 0.24 -1.26 -4.23 118.33 112.56 2a1b n VAL 97 Ca -0.04 -0.33 -0.06 0.00 -2.04 0.00 0.00 64.34 61.86 2a1b n VAL 97 Cb 0.22 -0.46 0.05 0.00 -1.47 0.00 0.00 33.84 32.18 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 0.93 1.13 -0.51 7.34 4.57 -1.85 -2.61 114.58 123.58 2a1b h GLU 98 Ca 0.00 -0.23 -0.02 0.00 -1.18 0.00 0.00 59.36 57.94 2a1b h GLU 98 Cb 0.87 -0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 29.26 2a1b h GLU 98 CO 0.12 0.95 0.23 1.96 -1.18 0.00 0.00 179.01 181.09 2a1b h GLN 99 N 1.09 0.72 -0.19 1.92 4.20 -1.79 -2.70 115.11 118.35 2a1b h GLN 99 Ca 0.24 -0.09 -0.21 0.00 0.06 0.00 0.00 58.65 58.65 2a1b h GLN 99 Cb 0.27 -0.14 0.01 0.00 0.30 0.00 0.00 27.48 27.92 2a1b h GLN 99 CO -0.01 0.57 -0.72 0.35 -0.67 0.00 0.00 178.83 178.35 2a1b h PHE 100 N 0.72 1.09 0.37 2.96 3.57 -1.80 -3.32 116.94 120.51 2a1b h PHE 100 Ca 0.18 -0.45 -0.00 0.00 3.53 0.00 0.00 57.97 61.22 2a1b h PHE 100 Cb 0.10 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 38.65 2a1b h PHE 100 CO 0.01 1.29 -0.33 -0.09 -2.23 0.00 0.00 178.31 176.95 2a1b h ARG 101 N 0.58 -0.69 0.00 1.11 2.43 -1.25 -3.53 114.38 113.03 2a1b h ARG 101 Ca -0.03 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 2a1b h ARG 101 Cb 1.34 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 31.05 2a1b h ARG 101 CO 0.15 -0.46 0.00 2.41 -1.51 0.00 0.00 179.97 180.56