#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 -0.42 -1.33 -5.35 -1.26 -3.77 119.36 107.23 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 0.90 -1.67 -3.44 -1.28 0.00 -0.17 -4.46 120.51 110.39 2a1b n ALA 4 Ca 0.11 0.10 -0.33 0.00 0.00 0.00 0.00 53.44 53.32 2a1b n ALA 4 Cb 0.03 -0.48 -0.16 0.00 0.00 0.00 0.00 19.45 18.85 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 -0.37 2.46 -0.13 0.00 0.11 -0.02 -2.85 120.40 119.59 2a1b s VAL 5 Ca 0.19 -0.85 0.02 0.00 -2.93 0.00 0.00 61.98 58.41 2a1b s VAL 5 Cb -0.25 -2.01 0.01 0.00 -1.53 0.00 0.00 36.38 32.60 2a1b s VAL 5 CO 0.18 0.53 -0.21 -0.83 -3.33 0.00 0.00 175.10 171.44 2a1b s GLY 6 N 0.71 1.30 0.08 6.54 0.00 -0.56 -1.73 107.32 113.66 2a1b s GLY 6 Ca -0.08 -1.03 0.01 0.00 0.00 0.00 0.00 44.72 43.62 2a1b s GLY 6 CO 0.01 0.02 -0.06 -3.16 0.00 0.00 0.00 173.10 169.91 2a1b s MET 7 N 0.84 0.75 -0.16 2.90 0.23 -0.85 0.71 119.30 123.72 2a1b s MET 7 Ca -0.07 -1.24 -0.07 0.00 -1.03 0.00 0.00 55.69 53.28 2a1b s MET 7 Cb -0.15 -0.13 0.07 0.00 -1.53 0.00 0.00 34.83 33.08 2a1b s MET 7 CO -0.02 -0.03 0.36 -1.50 -2.03 0.00 0.00 175.02 171.80 2a1b s ILE 8 N -3.41 -0.27 0.53 3.16 2.07 -0.58 -2.28 121.20 120.42 2a1b s ILE 8 Ca 0.08 0.16 -0.04 0.00 -1.41 0.00 0.00 60.65 59.44 2a1b s ILE 8 Cb 0.04 -0.56 0.00 0.00 0.13 0.00 0.00 42.46 42.07 2a1b s ILE 8 CO -0.05 0.07 0.81 -0.70 -1.91 0.00 0.00 174.94 173.15 2a1b s GLU 9 N 1.90 3.00 -0.11 3.50 2.12 0.50 -1.48 118.70 128.13 2a1b s GLU 9 Ca -0.05 -0.18 -0.30 0.00 0.36 0.00 0.00 54.97 54.80 2a1b s GLU 9 Cb -0.10 -2.38 0.11 0.00 0.26 0.00 0.00 34.13 32.01 2a1b s GLU 9 CO -0.11 -0.52 0.91 -0.08 -0.54 0.00 0.00 175.26 174.92 2a1b s THR 10 N -2.82 0.00 -0.30 -1.70 -1.32 -0.47 -2.14 115.64 106.90 2a1b s THR 10 Ca 0.52 0.00 -0.15 0.00 -1.21 0.00 0.00 61.69 60.85 2a1b s THR 10 Cb -0.10 -1.00 -0.03 0.00 -1.51 0.00 0.00 72.50 69.86 2a1b s THR 10 CO 0.42 0.00 0.37 -0.60 -2.21 0.00 0.00 174.62 172.60 2a1b s ARG 11 N -1.53 3.85 0.00 7.08 3.52 -0.29 -1.18 118.95 130.39 2a1b s ARG 11 Ca -0.02 -0.14 0.00 0.00 -0.13 0.00 0.00 55.73 55.44 2a1b s ARG 11 Cb -0.00 -3.71 0.00 0.00 -1.56 0.00 0.00 34.95 29.67 2a1b s ARG 11 CO 0.01 -0.37 0.00 0.41 -0.81 0.00 0.00 175.30 174.54 2a1b n GLY 12 N 4.81 2.49 0.13 8.12 0.00 0.18 -3.97 105.19 116.95 2a1b n GLY 12 Ca -0.09 -1.72 -0.20 0.00 0.00 0.00 0.00 46.02 44.01 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 0.57 0.00 1.61 3.57 -1.90 -3.28 116.94 117.51 2a1b h PHE 13 Ca 0.00 -0.42 -0.03 0.00 3.53 0.00 0.00 57.97 61.05 2a1b h PHE 13 Cb 0.00 -0.02 -0.00 0.00 2.79 0.00 0.00 35.95 38.71 2a1b h PHE 13 CO 0.00 1.58 -0.13 -1.35 -2.23 0.00 0.00 178.31 176.19 2a1b h PRO 14 N 0.09 0.00 0.00 6.41 0.11 -1.99 -2.19 132.00 134.43 2a1b h PRO 14 Ca -0.33 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.68 2a1b h PRO 14 Cb 2.06 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 33.16 2a1b h PRO 14 CO 0.15 0.13 -0.67 0.00 -0.21 0.00 0.00 178.00 177.40 2a1b h ALA 15 N 1.87 0.68 0.00 -0.75 0.00 -1.87 -3.13 119.26 116.07 2a1b h ALA 15 Ca -0.00 -0.48 -0.17 0.00 0.00 0.00 0.00 54.91 54.26 2a1b h ALA 15 Cb 0.26 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 2a1b h ALA 15 CO 0.02 0.61 -0.81 -0.24 0.00 0.00 0.00 179.25 178.83 2a1b h VAL 16 N 0.00 1.49 -0.13 0.00 3.04 -1.48 -2.71 116.25 116.46 2a1b h VAL 16 Ca -0.04 -2.85 -0.11 0.00 -1.01 0.00 0.00 66.70 62.70 2a1b h VAL 16 Cb 1.38 2.57 0.00 0.00 -2.01 0.00 0.00 31.29 33.24 2a1b h VAL 16 CO 0.05 0.79 -0.34 0.58 -1.01 0.00 0.00 177.57 177.64 2a1b h VAL 17 N 0.00 1.37 0.00 1.51 2.07 -1.47 -1.97 116.25 117.76 2a1b h VAL 17 Ca -0.01 -1.64 -0.06 0.00 0.82 0.00 0.00 66.70 65.82 2a1b h VAL 17 Cb 1.51 2.09 -0.01 0.00 -1.52 0.00 0.00 31.29 33.36 2a1b h VAL 17 CO 0.10 0.49 -0.26 -0.08 0.02 0.00 0.00 177.57 177.84 2a1b h GLU 18 N 0.05 0.00 -0.19 1.57 4.57 -1.59 0.31 114.58 119.30 2a1b h GLU 18 Ca -0.01 0.00 -0.21 0.00 -1.18 0.00 0.00 59.36 57.97 2a1b h GLU 18 Cb 0.95 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.55 2a1b h GLU 18 CO 0.07 0.26 -0.69 0.00 -1.18 0.00 0.00 179.01 177.48 2a1b h ALA 19 N 1.74 0.34 -0.23 2.92 0.00 -1.43 -2.49 119.26 120.11 2a1b h ALA 19 Ca -0.00 -0.57 -0.15 0.00 0.00 0.00 0.00 54.91 54.19 2a1b h ALA 19 Cb 0.49 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2a1b h ALA 19 CO 0.03 0.65 -0.46 0.00 0.00 0.00 0.00 179.25 179.47 2a1b h ALA 20 N 0.58 0.76 0.00 0.00 0.00 -0.59 -2.08 119.26 117.94 2a1b h ALA 20 Ca -0.03 -0.47 -0.07 0.00 0.00 0.00 0.00 54.91 54.34 2a1b h ALA 20 Cb 1.31 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 2a1b h ALA 20 CO 0.14 0.67 -0.34 0.22 0.00 0.00 0.00 179.25 179.94 2a1b h ASP 21 N 0.48 0.00 0.24 0.00 3.58 -0.35 -2.88 116.42 117.48 2a1b h ASP 21 Ca 0.03 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.47 2a1b h ASP 21 Cb 0.99 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.04 2a1b h ASP 21 CO 0.09 0.34 -0.11 0.28 -2.88 0.00 0.00 179.24 176.96 2a1b h SER 22 N 0.00 -0.27 -0.79 2.28 0.02 -1.14 -3.12 113.55 110.53 2a1b h SER 22 Ca -0.00 0.01 0.16 0.00 -0.84 0.00 0.00 61.79 61.11 2a1b h SER 22 Cb 0.62 0.07 -0.15 0.00 0.14 0.00 0.00 62.40 63.08 2a1b h SER 22 CO 0.04 0.07 -0.22 0.24 -1.14 0.00 0.00 176.83 175.83 2a1b h MET 23 N -0.84 -0.01 0.00 3.45 2.86 -1.44 0.49 114.93 119.44 2a1b h MET 23 Ca -0.03 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 2a1b h MET 23 Cb 0.24 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.91 2a1b h MET 23 CO 0.05 -0.01 0.00 -0.24 1.06 0.00 0.00 176.91 177.78 2a1b h VAL 24 N -0.01 0.00 0.01 -2.22 3.04 -1.64 -3.11 116.25 112.32 2a1b h VAL 24 Ca 0.37 -0.24 -0.40 0.00 -1.01 0.00 0.00 66.70 65.42 2a1b h VAL 24 Cb 0.58 1.07 -0.06 0.00 -2.01 0.00 0.00 31.29 30.87 2a1b h VAL 24 CO -0.82 0.00 -2.41 0.29 -1.01 0.00 0.00 177.57 173.62 2a1b n LYS 25 N -2.67 0.65 0.12 4.17 5.02 0.13 -4.48 118.16 121.11 2a1b n LYS 25 Ca 0.00 0.20 0.10 0.00 -2.02 0.00 0.00 58.31 56.59 2a1b n LYS 25 Cb 0.19 -1.54 0.48 0.00 -0.02 0.00 0.00 35.03 34.14 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 -3.43 1.39 -3.58 7.82 0.00 0.10 -4.86 120.51 117.95 2a1b n ALA 26 Ca -0.46 0.11 -0.11 0.00 0.00 0.00 0.00 53.44 52.99 2a1b n ALA 26 Cb 0.97 -1.32 0.01 0.00 0.00 0.00 0.00 19.45 19.11 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 -3.36 -0.30 -1.36 0.00 0.00 -1.18 -4.60 121.76 110.96 2a1b s ALA 27 Ca 0.02 -1.00 -0.07 0.00 0.00 0.00 0.00 51.96 50.91 2a1b s ALA 27 Cb 0.08 0.78 0.10 0.00 0.00 0.00 0.00 23.12 24.07 2a1b s ALA 27 CO 0.28 -0.93 2.37 0.54 0.00 0.00 0.00 175.76 178.02 2a1b n ARG 28 N -0.56 4.25 -4.66 0.00 5.12 -1.26 -4.76 116.66 114.80 2a1b n ARG 28 Ca -0.06 -3.27 -0.30 0.00 -1.93 0.00 0.00 57.85 52.28 2a1b n ARG 28 Cb 0.60 -2.73 -0.13 0.00 -1.16 0.00 0.00 32.46 29.05 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 2.64 -0.28 1.55 -7.23 -1.26 -4.59 120.40 110.95 2a1b s VAL 29 Ca 0.53 -1.28 -0.10 0.00 -1.81 0.00 0.00 61.98 59.32 2a1b s VAL 29 Cb 0.17 -2.11 -0.04 0.00 0.56 0.00 0.00 36.38 34.96 2a1b s VAL 29 CO -0.07 0.31 0.16 -0.89 -0.31 0.00 0.00 175.10 174.29 2a1b s THR 30 N -0.93 4.96 -0.26 5.32 2.01 0.15 -4.67 115.64 122.22 2a1b s THR 30 Ca 0.14 -0.02 -0.29 0.00 0.31 0.00 0.00 61.69 61.83 2a1b s THR 30 Cb -0.10 -3.38 -0.03 0.00 0.01 0.00 0.00 72.50 68.99 2a1b s THR 30 CO 0.05 0.23 1.77 -0.22 -0.69 0.00 0.00 174.62 175.77 2a1b s LEU 31 N 1.70 3.70 0.01 4.42 2.96 -1.26 -1.28 118.68 128.93 2a1b s LEU 31 Ca 0.06 1.55 0.07 0.00 -0.22 0.00 0.00 54.13 55.60 2a1b s LEU 31 Cb -0.16 -3.53 -0.23 0.00 0.50 0.00 0.00 46.19 42.77 2a1b s LEU 31 CO 0.08 -1.52 0.85 -0.37 -1.32 0.00 0.00 176.35 174.08 2a1b h VAL 32 N 6.52 1.13 0.00 1.68 -1.51 -1.06 -3.49 116.25 119.53 2a1b h VAL 32 Ca -0.35 -2.90 0.00 0.00 -1.23 0.00 0.00 66.70 62.22 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 1.54 0.69 3.08 5.19 0.00 -1.16 -4.62 105.19 109.90 2a1b n GLY 33 Ca -0.13 -1.06 -0.26 0.00 0.00 0.00 0.00 46.02 44.57 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 1.69 -0.10 1.61 -0.85 -1.26 -0.65 117.35 115.78 2a1b s TYR 34 Ca 0.00 -0.61 -0.01 0.00 -0.52 0.00 0.00 57.07 55.93 2a1b s TYR 34 Cb 0.00 -1.19 -0.03 0.00 0.38 0.00 0.00 41.96 41.12 2a1b s TYR 34 CO 0.00 -0.28 -0.05 -2.00 -1.52 0.00 0.00 175.55 171.70 2a1b s GLU 35 N 0.49 3.11 -0.27 -3.49 2.56 -0.24 -4.94 118.70 115.92 2a1b s GLU 35 Ca -0.13 -0.52 -0.06 0.00 0.00 0.00 0.00 54.97 54.25 2a1b s GLU 35 Cb -0.15 -2.73 0.00 0.00 2.00 0.00 0.00 34.13 33.25 2a1b s GLU 35 CO 0.04 0.52 0.04 0.15 -0.56 0.00 0.00 175.26 175.46 2a1b s LYS 36 N -0.40 3.20 0.02 4.30 1.02 -1.26 -0.47 119.74 126.15 2a1b s LYS 36 Ca 0.06 -0.77 0.23 0.00 0.02 0.00 0.00 55.97 55.50 2a1b s LYS 36 Cb -0.12 -3.27 -0.01 0.00 -0.52 0.00 0.00 37.83 33.91 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 4.84 0.09 0.00 2.17 -0.00 -1.06 -5.04 119.36 120.37 2a1b n ILE 37 Ca -0.16 -0.18 0.00 0.00 -0.00 0.00 0.00 62.75 62.41 2a1b n ILE 37 Cb 0.49 0.39 0.00 0.00 -0.00 0.00 0.00 39.64 40.52 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 1.40 0.40 1.01 7.39 0.00 -1.24 -4.98 105.19 109.17 2a1b n GLY 38 Ca 0.02 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.49 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 -0.50 -1.87 0.00 1.61 2.88 -1.26 -3.84 113.62 110.64 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 -0.86 0.11 3.74 0.46 0.00 -1.26 -4.95 105.19 102.42 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 -1.17 4.27 -0.15 1.61 0.52 -1.25 -0.65 118.95 122.13 2a1b s ARG 41 Ca 0.00 0.36 -0.07 0.00 -0.52 0.00 0.00 55.73 55.50 2a1b s ARG 41 Cb 0.00 -3.41 0.06 0.00 0.52 0.00 0.00 34.95 32.12 2a1b s ARG 41 CO 0.00 0.24 0.35 0.14 0.02 0.00 0.00 175.30 176.05 2a1b s VAL 42 N 0.38 -0.10 0.16 3.52 -7.23 -0.32 -2.55 120.40 114.25 2a1b s VAL 42 Ca 0.23 0.13 0.03 0.00 -1.81 0.00 0.00 61.98 60.57 2a1b s VAL 42 Cb -0.15 -0.53 -0.04 0.00 0.56 0.00 0.00 36.38 36.23 2a1b s VAL 42 CO 0.09 0.05 0.25 -0.89 -0.31 0.00 0.00 175.10 174.29 2a1b s THR 43 N 1.52 5.10 -0.07 5.32 2.01 0.38 -1.36 115.64 128.52 2a1b s THR 43 Ca -0.08 -0.81 0.03 0.00 0.31 0.00 0.00 61.69 61.14 2a1b s THR 43 Cb -0.10 -3.63 0.01 0.00 0.01 0.00 0.00 72.50 68.79 2a1b s THR 43 CO -0.11 -0.11 -0.16 -0.69 -0.69 0.00 0.00 174.62 172.85 2a1b s VAL 44 N -1.76 1.46 -0.08 3.82 1.01 -0.55 -1.07 120.40 123.23 2a1b s VAL 44 Ca 0.34 -0.67 0.04 0.00 0.00 0.00 0.00 61.98 61.68 2a1b s VAL 44 Cb -0.11 -1.30 -0.01 0.00 0.00 0.00 0.00 36.38 34.97 2a1b s VAL 44 CO 0.27 0.43 -0.22 -0.63 0.00 0.00 0.00 175.10 174.95 2a1b s ILE 45 N 0.51 2.31 0.31 2.22 1.01 0.17 -1.52 121.20 126.21 2a1b s ILE 45 Ca -0.15 -0.96 0.05 0.00 0.00 0.00 0.00 60.65 59.59 2a1b s ILE 45 Cb -0.16 -1.88 -0.06 0.00 0.01 0.00 0.00 42.46 40.37 2a1b s ILE 45 CO 0.05 0.56 -0.00 0.68 0.00 0.00 0.00 174.94 176.23 2a1b s VAL 46 N -0.01 1.46 0.00 2.92 -7.23 0.22 -0.48 120.40 117.28 2a1b s VAL 46 Ca -0.07 -2.06 -0.01 0.00 -1.81 0.00 0.00 61.98 58.03 2a1b s VAL 46 Cb -0.15 -2.63 -0.01 0.00 0.56 0.00 0.00 36.38 34.15 2a1b s VAL 46 CO 0.05 -0.16 0.02 -0.13 -0.31 0.00 0.00 175.10 174.57 2a1b s ARG 47 N -3.80 0.20 0.00 4.82 1.81 -0.40 -1.50 118.95 120.08 2a1b s ARG 47 Ca 0.33 -0.27 0.00 0.00 -1.72 0.00 0.00 55.73 54.06 2a1b s ARG 47 Cb 0.06 0.08 0.00 0.00 -0.45 0.00 0.00 34.95 34.64 2a1b s ARG 47 CO 0.14 -0.03 0.00 0.41 -0.68 0.00 0.00 175.30 175.13 2a1b n GLY 48 N 2.28 -0.62 3.47 -3.53 0.00 -1.13 0.32 105.19 105.98 2a1b n GLY 48 Ca -0.18 -0.94 -0.30 0.00 0.00 0.00 0.00 46.02 44.60 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 -0.03 1.61 1.11 -1.26 -2.41 116.67 111.94 2a1b s ASP 49 Ca 0.00 0.87 -0.26 0.00 0.18 0.00 0.00 52.55 53.34 2a1b s ASP 49 Cb 0.00 -1.26 -0.20 0.00 1.07 0.00 0.00 42.92 42.52 2a1b s ASP 49 CO 0.00 -4.56 1.24 1.62 1.18 0.00 0.00 175.17 174.65 2a1b h VAL 50 N -2.87 1.42 0.00 -1.27 3.04 -1.91 0.10 116.25 114.76 2a1b h VAL 50 Ca -0.47 -1.24 0.00 0.00 -1.01 0.00 0.00 66.70 63.97 2a1b h VAL 50 Cb 1.32 2.24 0.00 0.00 -2.01 0.00 0.00 31.29 32.84 2a1b h VAL 50 CO 0.36 0.33 0.00 0.77 -1.01 0.00 0.00 177.57 178.01 2a1b h SER 51 N -0.49 0.00 0.03 3.17 4.64 -1.98 -0.39 113.55 118.52 2a1b h SER 51 Ca 0.00 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.27 2a1b h SER 51 Cb 0.54 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.63 2a1b h SER 51 CO 0.00 0.00 -0.21 1.23 -0.87 0.00 0.00 176.83 176.98 2a1b h GLY 52 N 2.79 0.10 2.00 -0.77 0.00 -1.90 -2.26 103.07 103.03 2a1b h GLY 52 Ca 0.00 -0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.08 2a1b h GLY 52 CO 0.00 0.21 -0.08 -2.08 0.00 0.00 0.00 176.54 174.58 2a1b h VAL 53 N -0.81 0.43 0.01 4.60 2.07 -0.66 -2.73 116.25 119.16 2a1b h VAL 53 Ca -0.04 -0.42 -0.00 0.00 0.82 0.00 0.00 66.70 67.07 2a1b h VAL 53 Cb 1.15 1.29 0.00 0.00 -1.52 0.00 0.00 31.29 32.21 2a1b h VAL 53 CO 0.04 0.08 -0.00 1.56 0.02 0.00 0.00 177.57 179.27 2a1b h GLN 54 N 0.00 -0.01 -1.66 1.57 4.20 -1.08 -2.79 115.11 115.34 2a1b h GLN 54 Ca -0.00 0.00 0.51 0.00 0.06 0.00 0.00 58.65 59.22 2a1b h GLN 54 Cb 0.28 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 27.97 2a1b h GLN 54 CO 0.01 -0.01 1.16 0.00 -0.67 0.00 0.00 178.83 179.32 2a1b n ALA 55 N -2.03 1.61 0.07 3.87 0.00 -0.85 0.17 120.51 123.34 2a1b n ALA 55 Ca -0.00 0.68 -0.21 0.00 0.00 0.00 0.00 53.44 53.91 2a1b n ALA 55 Cb 0.00 -1.04 -0.15 0.00 0.00 0.00 0.00 19.45 18.27 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 0.55 0.62 0.00 4.64 -1.59 -2.92 113.55 114.85 2a1b h SER 56 Ca 0.86 -0.83 -0.05 0.00 -0.47 0.00 0.00 61.79 61.30 2a1b h SER 56 Cb 3.23 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 65.14 2a1b h SER 56 CO -0.16 1.71 -0.24 0.58 -0.87 0.00 0.00 176.83 177.85 2a1b h VAL 57 N 0.10 0.73 0.00 0.95 2.07 0.02 -0.49 116.25 119.62 2a1b h VAL 57 Ca -0.33 -1.01 0.00 0.00 0.82 0.00 0.00 66.70 66.18 2a1b h VAL 57 Cb 2.08 1.63 0.00 0.00 -1.52 0.00 0.00 31.29 33.48 2a1b h VAL 57 CO 0.17 0.23 0.00 -1.20 0.02 0.00 0.00 177.57 176.79 2a1b n SER 58 N -3.61 0.00 -0.36 0.57 7.64 0.25 -2.86 113.62 115.25 2a1b n SER 58 Ca -0.01 0.55 -0.08 0.00 1.01 0.00 0.00 58.87 60.34 2a1b n SER 58 Cb 0.37 -0.19 -0.05 0.00 -1.01 0.00 0.00 64.21 63.33 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 -0.32 -0.80 -0.43 0.00 -1.49 0.03 119.26 114.25 2a1b h ALA 59 Ca 0.00 0.16 0.15 0.00 0.00 0.00 0.00 54.91 55.21 2a1b h ALA 59 Cb 0.00 1.19 -0.14 0.00 0.00 0.00 0.00 17.79 18.84 2a1b h ALA 59 CO 0.00 -0.85 -0.24 0.41 0.00 0.00 0.00 179.25 178.57 2a1b n GLY 60 N -1.35 -1.45 0.37 0.00 0.00 -0.20 0.04 105.19 102.61 2a1b n GLY 60 Ca 0.04 0.87 -0.02 0.00 0.00 0.00 0.00 46.02 46.90 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 1.26 -0.46 -0.61 2.04 -0.83 -0.45 117.51 118.45 2a1b h ILE 61 Ca 0.34 -0.50 -0.14 0.00 1.00 0.00 0.00 64.86 65.56 2a1b h ILE 61 Cb 0.54 -0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.45 2a1b h ILE 61 CO -0.81 0.26 -0.26 -0.33 0.00 0.00 0.00 178.15 177.01 2a1b h GLU 62 N 1.34 0.99 -0.29 2.37 5.08 -0.33 -2.74 114.58 120.99 2a1b h GLU 62 Ca 0.36 -0.44 -0.15 0.00 -1.00 0.00 0.00 59.36 58.13 2a1b h GLU 62 Cb -0.12 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.10 2a1b h GLU 62 CO -0.07 1.12 -0.41 0.00 -1.00 0.00 0.00 179.01 178.65 2a1b h ALA 63 N 0.85 0.73 -0.02 3.43 0.00 -1.03 -2.83 119.26 120.40 2a1b h ALA 63 Ca 0.10 -0.45 -0.00 0.00 0.00 0.00 0.00 54.91 54.56 2a1b h ALA 63 Cb 0.84 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 2a1b h ALA 63 CO 0.07 0.66 0.01 0.00 0.00 0.00 0.00 179.25 179.99 2a1b h ALA 64 N 0.97 0.02 -0.08 0.00 0.00 -1.08 -3.05 119.26 116.04 2a1b h ALA 64 Ca 0.05 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 2a1b h ALA 64 Cb 0.95 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 2a1b h ALA 64 CO 0.09 -0.39 -0.03 -0.91 0.00 0.00 0.00 179.25 178.00 2a1b h ASN 65 N -0.14 0.10 0.55 0.00 2.35 -1.49 -1.24 115.58 115.72 2a1b h ASN 65 Ca 0.01 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 2a1b h ASN 65 Cb 0.17 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.51 2a1b h ASN 65 CO -0.00 0.16 0.00 0.54 -1.65 0.00 0.00 177.43 176.48 2a1b n ARG 66 N -4.43 0.19 -2.32 0.81 1.74 -1.07 -4.48 116.66 107.09 2a1b n ARG 66 Ca -0.02 0.10 -0.36 0.00 -0.77 0.00 0.00 57.85 56.80 2a1b n ARG 66 Cb 0.16 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.08 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 -2.74 3.27 -0.20 1.55 1.01 -0.47 -4.86 120.40 117.96 2a1b s VAL 67 Ca 0.17 0.88 -0.01 0.00 0.00 0.00 0.00 61.98 63.01 2a1b s VAL 67 Cb 0.15 -3.41 -0.02 0.00 0.00 0.00 0.00 36.38 33.10 2a1b s VAL 67 CO 0.36 -0.09 1.23 0.59 0.00 0.00 0.00 175.10 177.20 2a1b n ASN 68 N -0.78 1.18 0.00 3.32 3.02 -1.26 -0.82 115.26 119.92 2a1b n ASN 68 Ca 0.09 -2.02 0.00 0.00 -0.03 0.00 0.00 54.58 52.62 2a1b n ASN 68 Cb 0.50 -0.59 0.00 0.00 -0.61 0.00 0.00 39.78 39.08 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 3.81 -0.69 3.67 7.41 0.00 -1.26 -5.08 105.19 113.05 2a1b n GLY 69 Ca 0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.18 1.40 -0.47 -0.02 0.00 0.00 -4.90 107.32 103.15 2a1b s GLY 70 Ca 0.00 1.39 0.03 0.00 0.00 0.00 0.00 44.72 46.15 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 3.80 1.26 -0.19 2.90 0.41 -1.25 -4.58 118.70 121.06 2a1b s GLU 71 Ca 0.86 -2.25 -0.30 0.00 -0.41 0.00 0.00 54.97 52.87 2a1b s GLU 71 Cb -0.44 -2.01 -0.08 0.00 -1.78 0.00 0.00 34.13 29.82 2a1b s GLU 71 CO 0.40 -1.30 2.14 0.28 -0.49 0.00 0.00 175.26 176.29 2a1b n VAL 72 N 2.96 0.41 -0.07 2.63 0.31 -1.26 -1.14 118.33 122.16 2a1b n VAL 72 Ca 0.21 -0.33 -0.08 0.00 -0.01 0.00 0.00 64.34 64.12 2a1b n VAL 72 Cb 0.41 -2.28 -0.05 0.00 -0.91 0.00 0.00 33.84 31.01 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 13.21 0.00 -8.64 7.52 3.38 -1.74 -3.47 115.31 125.57 2a1b h LEU 73 Ca -0.41 -0.31 -0.26 0.00 0.09 0.00 0.00 57.88 57.00 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 0.86 -0.63 -0.94 0.09 0.00 0.00 178.44 178.79 2a1b s SER 74 N -5.99 0.52 -0.25 -0.43 1.04 -1.24 -4.97 113.70 102.37 2a1b s SER 74 Ca -0.13 -1.34 -0.21 0.00 0.48 0.00 0.00 55.95 54.75 2a1b s SER 74 Cb 0.01 0.29 0.07 0.00 0.10 0.00 0.00 66.02 66.49 2a1b s SER 74 CO 0.32 -0.77 0.66 -0.89 0.98 0.00 0.00 173.24 173.54 2a1b s THR 75 N -4.00 -0.00 0.24 2.02 2.01 -1.26 -0.37 115.64 114.28 2a1b s THR 75 Ca 0.35 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 62.13 2a1b s THR 75 Cb 0.07 -0.93 0.03 0.00 0.01 0.00 0.00 72.50 71.68 2a1b s THR 75 CO 0.10 0.00 0.75 -2.28 -0.69 0.00 0.00 174.62 172.50 2a1b s HIS 76 N 0.75 -0.22 -0.30 4.92 5.04 -0.97 -5.03 115.29 119.48 2a1b s HIS 76 Ca -0.03 -0.18 -0.11 0.00 -1.54 0.00 0.00 55.06 53.20 2a1b s HIS 76 Cb -0.05 0.68 0.12 0.00 0.04 0.00 0.00 32.58 33.37 2a1b s HIS 76 CO -0.05 -1.11 0.66 0.42 -2.34 0.00 0.00 174.74 172.32 2a1b s ILE 77 N -3.77 -0.83 -0.13 0.89 1.01 -1.26 -2.01 121.20 115.10 2a1b s ILE 77 Ca 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 60.65 60.66 2a1b s ILE 77 Cb -0.05 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.38 2a1b s ILE 77 CO 0.04 0.00 0.16 -0.63 0.00 0.00 0.00 174.94 174.51 2a1b s ILE 78 N 2.68 5.44 -0.07 2.92 1.09 -0.70 -4.94 121.20 127.63 2a1b s ILE 78 Ca -0.07 0.27 -0.16 0.00 -1.10 0.00 0.00 60.65 59.59 2a1b s ILE 78 Cb -0.11 -3.45 -0.12 0.00 -1.06 0.00 0.00 42.46 37.72 2a1b s ILE 78 CO -0.19 0.57 0.63 0.00 -0.10 0.00 0.00 174.94 175.85 2a1b h ALA 79 N 5.42 -0.22 -2.28 9.38 0.00 -1.94 -0.02 119.26 129.59 2a1b h ALA 79 Ca -0.51 -0.19 -0.60 0.00 0.00 0.00 0.00 54.91 53.61 2a1b h ALA 79 Cb 1.21 0.09 -0.42 0.00 0.00 0.00 0.00 17.79 18.67 2a1b h ALA 79 CO 0.63 -0.25 -0.63 0.54 0.00 0.00 0.00 179.25 179.54 2a1b n ARG 80 N -4.91 2.30 -1.93 0.00 5.12 -1.26 -1.00 116.66 114.97 2a1b n ARG 80 Ca -0.06 -4.54 -0.42 0.00 -1.93 0.00 0.00 57.85 50.90 2a1b n ARG 80 Cb 0.22 -2.18 -0.03 0.00 -1.16 0.00 0.00 32.46 29.31 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 -2.25 4.20 0.30 5.56 0.04 -1.25 -4.93 135.00 136.67 2a1b s PRO 81 Ca 0.38 2.32 -0.23 0.00 0.04 0.00 0.00 61.00 63.51 2a1b s PRO 81 Cb 0.13 -3.61 -0.15 0.00 0.04 0.00 0.00 34.50 30.90 2a1b s PRO 81 CO -0.04 -0.74 0.26 1.58 0.04 0.00 0.00 177.00 178.10 2a1b n HIS 82 N 5.65 -1.34 0.04 0.56 -0.00 -1.26 -4.76 115.22 114.11 2a1b n HIS 82 Ca 0.16 0.73 -0.13 0.00 0.46 0.00 0.00 57.72 58.94 2a1b n HIS 82 Cb 0.41 -1.75 -0.09 0.00 -0.12 0.00 0.00 29.99 28.44 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 0.58 -0.09 -1.07 1.57 5.08 -1.97 -3.07 114.58 115.60 2a1b h GLU 83 Ca -0.31 0.01 0.34 0.00 -1.00 0.00 0.00 59.36 58.39 2a1b h GLU 83 Cb 1.36 0.02 -0.14 0.00 0.50 0.00 0.00 28.75 30.50 2a1b h GLU 83 CO 0.48 0.20 0.65 -0.97 -1.00 0.00 0.00 179.01 178.37 2a1b h ASN 84 N -0.38 0.45 -0.83 1.42 -0.00 -2.00 0.65 115.58 114.90 2a1b h ASN 84 Ca -0.01 0.16 0.12 0.00 -0.00 0.00 0.00 56.30 56.57 2a1b h ASN 84 Cb 0.33 0.11 -0.06 0.00 -0.00 0.00 0.00 38.32 38.70 2a1b h ASN 84 CO 0.02 -0.11 0.54 0.25 -0.00 0.00 0.00 177.43 178.13 2a1b h LEU 85 N 0.29 0.63 -1.65 0.34 5.85 -1.89 -0.89 115.31 117.98 2a1b h LEU 85 Ca 0.73 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 59.46 2a1b h LEU 85 Cb 1.83 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 42.76 2a1b h LEU 85 CO -0.52 0.34 -0.07 -0.33 -0.34 0.00 0.00 178.44 177.53 2a1b h GLU 86 N 0.68 0.00 -0.51 1.25 5.08 0.22 -1.78 114.58 119.53 2a1b h GLU 86 Ca 0.40 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.73 2a1b h GLU 86 Cb 0.61 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.84 2a1b h GLU 86 CO -0.16 0.07 0.03 2.48 -1.00 0.00 0.00 179.01 180.42 2a1b n TYR 87 N -3.24 1.82 0.00 4.33 0.18 -0.34 -4.27 117.16 115.63 2a1b n TYR 87 Ca -0.00 -0.84 0.00 0.00 1.88 0.00 0.00 57.90 58.93 2a1b n TYR 87 Cb 0.29 -0.48 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 0.19 0.00 -4.30 -3.48 0.31 -1.09 -5.10 118.33 104.86 2a1b n VAL 88 Ca 0.28 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.38 2a1b n VAL 88 Cb 1.14 -0.10 -0.07 0.00 -0.91 0.00 0.00 33.84 33.89 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 -1.28 3.15 -0.07 7.52 1.43 -0.69 -5.02 118.68 123.71 2a1b s LEU 89 Ca 0.00 -0.66 -0.03 0.00 -1.03 0.00 0.00 54.13 52.40 2a1b s LEU 89 Cb 0.00 -1.68 -0.10 0.00 0.03 0.00 0.00 46.19 44.44 2a1b s LEU 89 CO 0.00 0.01 2.84 -0.81 0.23 0.00 0.00 176.35 178.62 2a1b n PRO 90 N -0.84 1.68 0.00 1.29 -0.04 -1.26 -4.25 135.00 131.58 2a1b n PRO 90 Ca -0.07 -0.84 0.13 0.00 -0.04 0.00 0.00 63.50 62.69 2a1b n PRO 90 Cb 0.59 -1.64 0.42 0.00 -0.04 0.00 0.00 33.50 32.83 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 1.81 0.00 -1.24 0.52 -5.35 -1.26 -4.69 119.36 109.14 2a1b n ILE 91 Ca 0.28 -0.02 0.00 0.00 -0.27 0.00 0.00 62.75 62.73 2a1b n ILE 91 Cb 0.71 0.01 0.00 0.00 -1.74 0.00 0.00 39.64 38.62 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 -1.32 2.80 -3.29 6.28 1.85 -1.26 -4.88 116.66 116.84 2a1b n ARG 92 Ca 0.08 0.00 -0.26 0.00 -1.00 0.00 0.00 57.85 56.68 2a1b n ARG 92 Cb 0.33 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 1.64 3.50 0.00 2.89 4.12 -1.26 -4.59 117.35 123.66 2a1b s TYR 93 Ca 0.00 0.48 0.00 0.00 0.02 0.00 0.00 57.07 57.57 2a1b s TYR 93 Cb 0.00 -1.99 0.00 0.00 -1.52 0.00 0.00 41.96 38.45 2a1b s TYR 93 CO 0.00 0.09 0.00 2.41 0.02 0.00 0.00 175.55 178.07 2a1b n THR 94 N -1.60 0.00 0.00 -0.71 -1.04 -1.26 -4.93 114.28 104.74 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 -4.61 120.64 116.72 2a1b n GLU 95 Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 57.16 57.07 2a1b n GLU 95 Cb 0.00 -0.10 -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 -0.37 -0.90 3.49 5.08 -2.06 -2.78 114.58 117.04 2a1b h GLU 96 Ca 0.00 0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 2a1b h GLU 96 Cb 0.00 0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 2a1b h GLU 96 CO 0.00 -0.25 0.01 1.33 -1.00 0.00 0.00 179.01 179.10 2a1b n VAL 97 N -3.95 0.73 -0.27 3.13 0.24 -1.26 -4.24 118.33 112.71 2a1b n VAL 97 Ca -0.04 -0.35 -0.06 0.00 -2.04 0.00 0.00 64.34 61.85 2a1b n VAL 97 Cb 0.21 -0.47 0.05 0.00 -1.47 0.00 0.00 33.84 32.16 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 1.09 -0.36 7.34 4.57 -1.85 -2.67 114.58 123.64 2a1b h GLU 98 Ca 0.01 -0.19 -0.02 0.00 -1.18 0.00 0.00 59.36 57.98 2a1b h GLU 98 Cb 0.90 -0.18 -0.02 0.00 -0.16 0.00 0.00 28.75 29.29 2a1b h GLU 98 CO 0.13 0.89 0.15 1.96 -1.18 0.00 0.00 179.01 180.95 2a1b h GLN 99 N 1.05 0.50 -0.06 1.92 4.20 -1.79 -2.65 115.11 118.28 2a1b h GLN 99 Ca 0.24 -0.06 -0.25 0.00 0.06 0.00 0.00 58.65 58.65 2a1b h GLN 99 Cb 0.20 -0.10 0.02 0.00 0.30 0.00 0.00 27.48 27.90 2a1b h GLN 99 CO -0.02 0.41 -0.93 0.35 -0.67 0.00 0.00 178.83 177.97 2a1b h PHE 100 N 0.50 1.04 0.46 2.96 3.57 -1.81 -3.33 116.94 120.33 2a1b h PHE 100 Ca 0.12 -0.52 -0.01 0.00 3.53 0.00 0.00 57.97 61.09 2a1b h PHE 100 Cb 0.10 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 38.69 2a1b h PHE 100 CO 0.00 1.36 -0.38 -0.09 -2.23 0.00 0.00 178.31 176.97 2a1b h ARG 101 N 0.45 -0.80 0.00 1.11 2.43 -1.23 -3.53 114.38 112.80 2a1b h ARG 101 Ca -0.10 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 2a1b h ARG 101 Cb 1.58 0.18 0.00 0.00 -0.42 0.00 0.00 29.97 31.31 2a1b h ARG 101 CO 0.19 -0.54 0.00 2.41 -1.51 0.00 0.00 179.97 180.52