#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 -0.40 -1.33 -5.35 -1.26 -3.79 119.36 107.23 2a1b n ILE 3 Ca 0.00 0.00 -0.13 0.00 -0.27 0.00 0.00 62.75 62.35 2a1b n ILE 3 Cb 0.00 -0.05 -0.01 0.00 -1.74 0.00 0.00 39.64 37.84 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 1.06 -1.66 -3.41 -1.28 0.00 -0.24 -4.44 120.51 110.55 2a1b n ALA 4 Ca 0.12 0.09 -0.33 0.00 0.00 0.00 0.00 53.44 53.32 2a1b n ALA 4 Cb 0.03 -0.46 -0.16 0.00 0.00 0.00 0.00 19.45 18.86 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 2.47 -0.12 0.00 0.11 -0.23 -2.71 120.40 119.55 2a1b s VAL 5 Ca 0.18 -0.85 0.03 0.00 -2.93 0.00 0.00 61.98 58.41 2a1b s VAL 5 Cb -0.24 -2.02 0.01 0.00 -1.53 0.00 0.00 36.38 32.60 2a1b s VAL 5 CO 0.17 0.53 -0.22 -0.83 -3.33 0.00 0.00 175.10 171.43 2a1b s GLY 6 N 0.67 1.29 0.06 6.54 0.00 -0.55 -1.91 107.32 113.42 2a1b s GLY 6 Ca -0.09 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.65 2a1b s GLY 6 CO 0.02 -0.10 -0.05 -3.16 0.00 0.00 0.00 173.10 169.81 2a1b s MET 7 N 0.66 0.64 -0.15 2.90 0.23 -0.80 0.99 119.30 123.77 2a1b s MET 7 Ca -0.12 -1.15 -0.07 0.00 -1.03 0.00 0.00 55.69 53.33 2a1b s MET 7 Cb -0.16 0.01 0.07 0.00 -1.53 0.00 0.00 34.83 33.22 2a1b s MET 7 CO 0.02 -0.06 0.34 -1.50 -2.03 0.00 0.00 175.02 171.80 2a1b s ILE 8 N -3.31 -0.27 0.52 3.16 2.07 -0.58 -2.29 121.20 120.50 2a1b s ILE 8 Ca 0.04 0.17 -0.03 0.00 -1.41 0.00 0.00 60.65 59.42 2a1b s ILE 8 Cb 0.03 -0.53 -0.00 0.00 0.13 0.00 0.00 42.46 42.09 2a1b s ILE 8 CO -0.06 0.07 0.79 -0.70 -1.91 0.00 0.00 174.94 173.13 2a1b s GLU 9 N 1.91 3.04 -0.06 3.50 2.12 0.58 -1.66 118.70 128.14 2a1b s GLU 9 Ca -0.05 -0.19 -0.29 0.00 0.36 0.00 0.00 54.97 54.80 2a1b s GLU 9 Cb -0.11 -2.40 0.10 0.00 0.26 0.00 0.00 34.13 31.98 2a1b s GLU 9 CO -0.11 -0.47 0.85 -0.08 -0.54 0.00 0.00 175.26 174.92 2a1b s THR 10 N -2.78 0.00 -0.29 -1.70 -1.32 -0.45 -2.08 115.64 107.02 2a1b s THR 10 Ca 0.51 0.00 -0.14 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 69.85 2a1b s THR 10 CO 0.42 0.00 0.32 -0.60 -2.21 0.00 0.00 174.62 172.55 2a1b s ARG 11 N -1.95 3.86 0.00 7.08 3.52 -0.23 -0.99 118.95 130.24 2a1b s ARG 11 Ca -0.02 -0.19 0.00 0.00 -0.13 0.00 0.00 55.73 55.39 2a1b s ARG 11 Cb -0.01 -3.70 0.00 0.00 -1.56 0.00 0.00 34.95 29.68 2a1b s ARG 11 CO -0.01 -0.33 0.00 0.41 -0.81 0.00 0.00 175.30 174.56 2a1b n GLY 12 N 4.86 2.48 0.14 8.12 0.00 0.24 -3.97 105.19 117.07 2a1b n GLY 12 Ca -0.10 -1.74 -0.22 0.00 0.00 0.00 0.00 46.02 43.96 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 0.63 0.00 1.61 3.57 -1.90 -3.29 116.94 117.55 2a1b h PHE 13 Ca 0.00 -0.46 -0.01 0.00 3.53 0.00 0.00 57.97 61.03 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 -0.04 -1.35 -2.23 0.00 0.00 178.31 176.38 2a1b h PRO 14 N 0.02 0.00 0.00 6.41 0.11 -1.99 -1.82 132.00 134.73 2a1b h PRO 14 Ca -0.35 0.00 -0.12 0.00 0.11 0.00 0.00 66.00 65.64 2a1b h PRO 14 Cb 2.03 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 33.12 2a1b h PRO 14 CO 0.14 0.04 -0.59 0.00 -0.21 0.00 0.00 178.00 177.38 2a1b h ALA 15 N 1.96 0.65 0.00 -0.75 0.00 -1.87 -3.10 119.26 116.15 2a1b h ALA 15 Ca -0.00 -0.51 -0.16 0.00 0.00 0.00 0.00 54.91 54.24 2a1b h ALA 15 Cb 0.06 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 2a1b h ALA 15 CO 0.00 0.68 -0.77 -0.24 0.00 0.00 0.00 179.25 178.93 2a1b h VAL 16 N 0.00 1.44 -0.10 0.00 3.04 -1.42 -2.52 116.25 116.68 2a1b h VAL 16 Ca -0.01 -2.75 -0.09 0.00 -1.01 0.00 0.00 66.70 62.84 2a1b h VAL 16 Cb 1.42 2.53 0.00 0.00 -2.01 0.00 0.00 31.29 33.23 2a1b h VAL 16 CO 0.07 0.76 -0.27 0.58 -1.01 0.00 0.00 177.57 177.69 2a1b h VAL 17 N 0.00 1.39 0.00 1.51 2.07 -1.47 -1.95 116.25 117.81 2a1b h VAL 17 Ca -0.01 -1.59 -0.05 0.00 0.82 0.00 0.00 66.70 65.88 2a1b h VAL 17 Cb 1.47 2.15 -0.01 0.00 -1.52 0.00 0.00 31.29 33.38 2a1b h VAL 17 CO 0.10 0.46 -0.23 -0.08 0.02 0.00 0.00 177.57 177.84 2a1b h GLU 18 N -0.08 0.00 -0.21 1.57 4.57 -1.56 0.36 114.58 119.24 2a1b h GLU 18 Ca -0.00 0.00 -0.20 0.00 -1.18 0.00 0.00 59.36 57.97 2a1b h GLU 18 Cb 0.88 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.47 2a1b h GLU 18 CO 0.06 0.23 -0.67 0.00 -1.18 0.00 0.00 179.01 177.45 2a1b h ALA 19 N 1.77 0.42 -0.21 2.92 0.00 -1.39 -2.64 119.26 120.12 2a1b h ALA 19 Ca -0.00 -0.56 -0.17 0.00 0.00 0.00 0.00 54.91 54.18 2a1b h ALA 19 Cb 0.44 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 2a1b h ALA 19 CO 0.03 0.69 -0.56 0.00 0.00 0.00 0.00 179.25 179.41 2a1b h ALA 20 N 0.66 0.63 0.00 0.00 0.00 -0.45 -2.24 119.26 117.86 2a1b h ALA 20 Ca -0.02 -0.52 -0.06 0.00 0.00 0.00 0.00 54.91 54.31 2a1b h ALA 20 Cb 1.28 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 2a1b h ALA 20 CO 0.14 0.69 -0.29 0.22 0.00 0.00 0.00 179.25 180.01 2a1b h ASP 21 N 0.49 0.00 0.24 0.00 3.58 -0.29 -2.84 116.42 117.60 2a1b h ASP 21 Ca 0.01 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.45 2a1b h ASP 21 Cb 1.12 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.17 2a1b h ASP 21 CO 0.11 0.29 -0.11 0.28 -2.88 0.00 0.00 179.24 176.93 2a1b h SER 22 N 0.00 -0.27 -0.76 2.28 0.02 -1.23 -3.15 113.55 110.44 2a1b h SER 22 Ca -0.00 0.01 0.16 0.00 -0.84 0.00 0.00 61.79 61.12 2a1b h SER 22 Cb 0.57 0.07 -0.14 0.00 0.14 0.00 0.00 62.40 63.03 2a1b h SER 22 CO 0.04 0.09 -0.13 0.24 -1.14 0.00 0.00 176.83 175.93 2a1b h MET 23 N -0.87 0.03 0.00 3.45 2.86 -1.44 0.41 114.93 119.36 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 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.90 2a1b h MET 23 CO 0.05 0.02 0.00 -0.24 1.06 0.00 0.00 176.91 177.80 2a1b h VAL 24 N 0.03 0.00 0.01 -2.22 3.04 -1.64 -3.07 116.25 112.40 2a1b h VAL 24 Ca 0.38 -0.24 -0.40 0.00 -1.01 0.00 0.00 66.70 65.43 2a1b h VAL 24 Cb 0.63 1.04 -0.06 0.00 -2.01 0.00 0.00 31.29 30.88 2a1b h VAL 24 CO -0.75 0.00 -2.43 0.29 -1.01 0.00 0.00 177.57 173.67 2a1b n LYS 25 N -2.58 0.65 0.12 4.17 5.02 0.11 -4.48 118.16 121.16 2a1b n LYS 25 Ca 0.00 0.19 0.10 0.00 -2.02 0.00 0.00 58.31 56.58 2a1b n LYS 25 Cb 0.20 -1.53 0.47 0.00 -0.02 0.00 0.00 35.03 34.15 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 -3.41 1.42 -3.61 7.82 0.00 0.95 -4.86 120.51 118.81 2a1b n ALA 26 Ca -0.46 0.10 -0.10 0.00 0.00 0.00 0.00 53.44 52.98 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 -3.34 -0.39 -1.37 0.00 0.00 -1.16 -4.59 121.76 110.91 2a1b s ALA 27 Ca 0.02 -0.94 -0.07 0.00 0.00 0.00 0.00 51.96 50.97 2a1b s ALA 27 Cb 0.08 0.77 0.09 0.00 0.00 0.00 0.00 23.12 24.06 2a1b s ALA 27 CO 0.29 -0.94 2.38 0.54 0.00 0.00 0.00 175.76 178.03 2a1b n ARG 28 N -0.55 4.21 -4.72 0.00 5.12 -1.26 -4.75 116.66 114.71 2a1b n ARG 28 Ca -0.07 -3.24 -0.30 0.00 -1.93 0.00 0.00 57.85 52.31 2a1b n ARG 28 Cb 0.60 -2.74 -0.13 0.00 -1.16 0.00 0.00 32.46 29.03 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 -0.18 2.56 -0.28 1.55 -7.23 -1.26 -4.59 120.40 110.96 2a1b s VAL 29 Ca 0.54 -1.28 -0.10 0.00 -1.81 0.00 0.00 61.98 59.32 2a1b s VAL 29 Cb 0.17 -2.06 -0.04 0.00 0.56 0.00 0.00 36.38 35.01 2a1b s VAL 29 CO -0.07 0.33 0.17 -0.89 -0.31 0.00 0.00 175.10 174.33 2a1b s THR 30 N -0.90 5.09 -0.28 5.32 2.01 0.13 -4.66 115.64 122.35 2a1b s THR 30 Ca 0.14 0.03 -0.29 0.00 0.31 0.00 0.00 61.69 61.88 2a1b s THR 30 Cb -0.10 -3.45 -0.02 0.00 0.01 0.00 0.00 72.50 68.93 2a1b s THR 30 CO 0.04 0.23 1.79 -0.22 -0.69 0.00 0.00 174.62 175.77 2a1b s LEU 31 N 1.72 3.63 0.01 4.42 2.96 -1.26 -1.27 118.68 128.89 2a1b s LEU 31 Ca 0.07 1.48 0.03 0.00 -0.22 0.00 0.00 54.13 55.49 2a1b s LEU 31 Cb -0.16 -3.53 -0.25 0.00 0.50 0.00 0.00 46.19 42.75 2a1b s LEU 31 CO 0.09 -1.59 0.85 -0.37 -1.32 0.00 0.00 176.35 174.02 2a1b h VAL 32 N 6.63 1.14 0.00 1.68 -1.51 -1.14 -3.49 116.25 119.57 2a1b h VAL 32 Ca -0.35 -2.86 0.00 0.00 -1.23 0.00 0.00 66.70 62.26 2a1b h VAL 32 Cb 1.17 2.66 0.00 0.00 -2.13 0.00 0.00 31.29 33.00 2a1b h VAL 32 CO 1.01 0.76 0.00 0.61 -1.23 0.00 0.00 177.57 178.72 2a1b n GLY 33 N 1.59 0.50 3.08 5.19 0.00 -1.17 -4.62 105.19 109.76 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 1.75 -0.10 1.61 -0.85 -1.26 -0.52 117.35 115.98 2a1b s TYR 34 Ca 0.00 -0.67 -0.01 0.00 -0.52 0.00 0.00 57.07 55.87 2a1b s TYR 34 Cb 0.00 -1.23 -0.03 0.00 0.38 0.00 0.00 41.96 41.07 2a1b s TYR 34 CO 0.00 -0.31 -0.03 -2.00 -1.52 0.00 0.00 175.55 171.69 2a1b s GLU 35 N 0.56 3.06 -0.27 -3.49 2.56 -0.03 -4.93 118.70 116.17 2a1b s GLU 35 Ca -0.15 -0.47 -0.05 0.00 0.00 0.00 0.00 54.97 54.30 2a1b s GLU 35 Cb -0.16 -2.76 0.01 0.00 2.00 0.00 0.00 34.13 33.22 2a1b s GLU 35 CO 0.05 0.59 0.01 0.15 -0.56 0.00 0.00 175.26 175.51 2a1b s LYS 36 N -0.59 3.06 0.03 4.30 1.02 -1.26 -0.21 119.74 126.09 2a1b s LYS 36 Ca 0.09 -0.85 0.23 0.00 0.02 0.00 0.00 55.97 55.46 2a1b s LYS 36 Cb -0.12 -3.19 -0.00 0.00 -0.52 0.00 0.00 37.83 34.01 2a1b s LYS 36 CO 0.02 -0.38 0.99 -0.89 -0.92 0.00 0.00 175.35 174.16 2a1b n ILE 37 N 4.79 0.11 0.00 2.17 -0.00 -1.04 -5.04 119.36 120.35 2a1b n ILE 37 Ca -0.16 -0.20 0.00 0.00 -0.00 0.00 0.00 62.75 62.39 2a1b n ILE 37 Cb 0.48 0.34 0.00 0.00 -0.00 0.00 0.00 39.64 40.46 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 1.39 0.50 1.02 7.39 0.00 -1.24 -4.98 105.19 109.27 2a1b n GLY 38 Ca 0.02 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.47 -1.77 0.00 1.61 2.88 -1.26 -3.87 113.62 110.75 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 -0.44 0.00 0.00 -0.75 0.00 0.00 64.21 63.02 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 -0.75 0.16 3.74 0.46 0.00 -1.26 -4.96 105.19 102.58 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 -1.11 4.26 -0.13 1.61 0.52 -1.25 -0.59 118.95 122.26 2a1b s ARG 41 Ca 0.00 0.36 -0.06 0.00 -0.52 0.00 0.00 55.73 55.51 2a1b s ARG 41 Cb 0.00 -3.40 0.05 0.00 0.52 0.00 0.00 34.95 32.12 2a1b s ARG 41 CO 0.00 0.26 0.30 0.14 0.02 0.00 0.00 175.30 176.01 2a1b s VAL 42 N 0.33 -0.14 0.14 3.52 -7.23 -0.16 -2.51 120.40 114.35 2a1b s VAL 42 Ca 0.23 0.16 0.02 0.00 -1.81 0.00 0.00 61.98 60.59 2a1b s VAL 42 Cb -0.15 -0.46 -0.04 0.00 0.56 0.00 0.00 36.38 36.29 2a1b s VAL 42 CO 0.09 0.07 0.25 -0.89 -0.31 0.00 0.00 175.10 174.31 2a1b s THR 43 N 1.58 5.20 -0.07 5.32 2.01 0.70 -1.34 115.64 129.04 2a1b s THR 43 Ca -0.07 -0.70 0.03 0.00 0.31 0.00 0.00 61.69 61.26 2a1b s THR 43 Cb -0.10 -3.65 0.01 0.00 0.01 0.00 0.00 72.50 68.76 2a1b s THR 43 CO -0.10 -0.06 -0.16 -0.69 -0.69 0.00 0.00 174.62 172.93 2a1b s VAL 44 N -1.70 1.43 -0.07 3.82 1.01 -0.66 -0.85 120.40 123.38 2a1b s VAL 44 Ca 0.34 -0.66 0.05 0.00 0.00 0.00 0.00 61.98 61.71 2a1b s VAL 44 Cb -0.11 -1.27 -0.01 0.00 0.00 0.00 0.00 36.38 34.98 2a1b s VAL 44 CO 0.28 0.42 -0.23 -0.63 0.00 0.00 0.00 175.10 174.93 2a1b s ILE 45 N 0.51 2.21 0.32 2.22 1.01 0.32 -1.53 121.20 126.26 2a1b s ILE 45 Ca -0.15 -1.00 0.05 0.00 0.00 0.00 0.00 60.65 59.55 2a1b s ILE 45 Cb -0.16 -1.82 -0.06 0.00 0.01 0.00 0.00 42.46 40.43 2a1b s ILE 45 CO 0.05 0.57 0.01 0.68 0.00 0.00 0.00 174.94 176.25 2a1b s VAL 46 N -0.10 1.43 -0.00 2.92 -7.23 0.28 -0.62 120.40 117.08 2a1b s VAL 46 Ca -0.05 -2.04 -0.02 0.00 -1.81 0.00 0.00 61.98 58.06 2a1b s VAL 46 Cb -0.14 -2.68 -0.00 0.00 0.56 0.00 0.00 36.38 34.11 2a1b s VAL 46 CO 0.04 -0.12 0.03 -0.13 -0.31 0.00 0.00 175.10 174.62 2a1b s ARG 47 N -3.81 0.17 0.00 4.82 1.81 -0.39 -1.49 118.95 120.06 2a1b s ARG 47 Ca 0.34 -0.19 0.00 0.00 -1.72 0.00 0.00 55.73 54.16 2a1b s ARG 47 Cb 0.07 0.07 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 0.00 175.30 175.14 2a1b n GLY 48 N 2.46 -0.73 3.44 -3.53 0.00 -1.10 0.18 105.19 105.91 2a1b n GLY 48 Ca -0.17 -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 0.06 -0.01 1.61 1.11 -1.26 -2.41 116.67 111.77 2a1b s ASP 49 Ca 0.00 0.89 -0.24 0.00 0.18 0.00 0.00 52.55 53.38 2a1b s ASP 49 Cb 0.00 -1.30 -0.19 0.00 1.07 0.00 0.00 42.92 42.50 2a1b s ASP 49 CO 0.00 -4.68 1.24 1.62 1.18 0.00 0.00 175.17 174.53 2a1b h VAL 50 N -2.96 1.41 0.00 -1.27 3.04 -1.91 0.71 116.25 115.28 2a1b h VAL 50 Ca -0.47 -1.35 0.00 0.00 -1.01 0.00 0.00 66.70 63.87 2a1b h VAL 50 Cb 1.32 2.19 0.00 0.00 -2.01 0.00 0.00 31.29 32.80 2a1b h VAL 50 CO 0.35 0.37 0.00 0.77 -1.01 0.00 0.00 177.57 178.05 2a1b h SER 51 N -0.35 0.00 0.04 3.17 4.64 -1.98 -0.72 113.55 118.35 2a1b h SER 51 Ca 0.00 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.27 2a1b h SER 51 Cb 0.63 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.73 2a1b h SER 51 CO 0.02 0.00 -0.27 1.23 -0.87 0.00 0.00 176.83 176.94 2a1b h GLY 52 N 3.23 0.09 2.00 -0.77 0.00 -1.90 -2.49 103.07 103.23 2a1b h GLY 52 Ca 0.00 -0.22 -0.02 0.00 0.00 0.00 0.00 47.33 47.09 2a1b h GLY 52 CO 0.00 0.20 -0.09 -2.08 0.00 0.00 0.00 176.54 174.57 2a1b h VAL 53 N -0.84 0.53 0.00 4.60 2.07 -0.77 -2.74 116.25 119.10 2a1b h VAL 53 Ca -0.05 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.07 2a1b h VAL 53 Cb 1.18 1.26 0.00 0.00 -1.52 0.00 0.00 31.29 32.21 2a1b h VAL 53 CO 0.03 0.08 0.00 0.00 0.02 0.00 0.00 177.57 177.70 2a1b n GLN 54 N -3.66 0.00 -0.62 1.57 6.02 -0.28 -2.43 117.38 117.98 2a1b n GLN 54 Ca -0.02 0.40 0.47 0.00 -0.01 0.00 0.00 57.00 57.84 2a1b n GLN 54 Cb 0.20 -1.07 0.73 0.00 1.02 0.00 0.00 30.24 31.12 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 -1.70 1.66 0.05 -1.58 0.00 -0.94 0.27 120.51 118.27 2a1b n ALA 55 Ca 0.00 0.61 -0.22 0.00 0.00 0.00 0.00 53.44 53.84 2a1b n ALA 55 Cb 0.00 -1.02 -0.15 0.00 0.00 0.00 0.00 19.45 18.29 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 0.52 0.52 0.00 4.64 -1.59 -2.97 113.55 114.67 2a1b h SER 56 Ca 0.84 -0.89 -0.05 0.00 -0.47 0.00 0.00 61.79 61.22 2a1b h SER 56 Cb 3.32 -0.17 -0.01 0.00 -0.31 0.00 0.00 62.40 65.23 2a1b h SER 56 CO -0.06 1.77 -0.24 0.58 -0.87 0.00 0.00 176.83 178.01 2a1b h VAL 57 N 0.09 0.80 0.00 0.95 2.07 0.17 -0.31 116.25 120.03 2a1b h VAL 57 Ca -0.36 -0.96 0.00 0.00 0.82 0.00 0.00 66.70 66.20 2a1b h VAL 57 Cb 2.07 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 33.42 2a1b h VAL 57 CO 0.15 0.23 0.00 -1.20 0.02 0.00 0.00 177.57 176.77 2a1b n SER 58 N -3.72 0.00 -0.37 0.57 7.64 0.14 -2.76 113.62 115.11 2a1b n SER 58 Ca -0.01 0.52 -0.05 0.00 1.01 0.00 0.00 58.87 60.33 2a1b n SER 58 Cb 0.35 -0.13 -0.02 0.00 -1.01 0.00 0.00 64.21 63.40 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 -0.15 -0.87 -0.43 0.00 -1.49 -0.04 119.26 114.28 2a1b h ALA 59 Ca 0.00 0.20 0.17 0.00 0.00 0.00 0.00 54.91 55.28 2a1b h ALA 59 Cb 0.00 1.13 -0.16 0.00 0.00 0.00 0.00 17.79 18.76 2a1b h ALA 59 CO 0.00 -0.77 -0.24 0.41 0.00 0.00 0.00 179.25 178.65 2a1b n GLY 60 N -1.39 -1.52 0.35 0.00 0.00 -0.13 -0.06 105.19 102.45 2a1b n GLY 60 Ca 0.06 0.94 -0.03 0.00 0.00 0.00 0.00 46.02 46.99 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 1.25 -0.51 -0.61 2.04 -0.81 -0.81 117.51 118.06 2a1b h ILE 61 Ca 0.39 -0.49 -0.13 0.00 1.00 0.00 0.00 64.86 65.64 2a1b h ILE 61 Cb 0.61 -0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 36.60 2a1b h ILE 61 CO -0.89 0.25 -0.17 -0.33 0.00 0.00 0.00 178.15 177.01 2a1b h GLU 62 N 1.26 1.02 -0.27 2.37 5.08 -0.42 -2.69 114.58 120.92 2a1b h GLU 62 Ca 0.33 -0.41 -0.15 0.00 -1.00 0.00 0.00 59.36 58.13 2a1b h GLU 62 Cb -0.10 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.10 2a1b h GLU 62 CO -0.07 1.10 -0.44 0.00 -1.00 0.00 0.00 179.01 178.60 2a1b h ALA 63 N 0.89 0.72 0.18 3.43 0.00 -1.11 -2.85 119.26 120.53 2a1b h ALA 63 Ca 0.12 -0.46 -0.01 0.00 0.00 0.00 0.00 54.91 54.56 2a1b h ALA 63 Cb 0.75 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.44 2a1b h ALA 63 CO 0.06 0.67 -0.09 0.00 0.00 0.00 0.00 179.25 179.89 2a1b h ALA 64 N 0.95 -0.24 -0.11 0.00 0.00 -1.13 -3.04 119.26 115.69 2a1b h ALA 64 Ca 0.04 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 54.85 2a1b h ALA 64 Cb 0.98 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2a1b h ALA 64 CO 0.09 -0.56 0.08 -0.91 0.00 0.00 0.00 179.25 177.94 2a1b h ASN 65 N -0.39 0.08 0.64 0.00 2.35 -1.50 -0.37 115.58 116.38 2a1b h ASN 65 Ca -0.02 -0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.72 2a1b h ASN 65 Cb 0.30 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.65 2a1b h ASN 65 CO 0.04 0.05 0.00 0.54 -1.65 0.00 0.00 177.43 176.41 2a1b n ARG 66 N -4.52 0.13 -2.26 0.81 1.74 -1.08 -4.50 116.66 106.99 2a1b n ARG 66 Ca -0.01 0.10 -0.36 0.00 -0.77 0.00 0.00 57.85 56.80 2a1b n ARG 66 Cb 0.13 -1.50 -0.00 0.00 -1.02 0.00 0.00 32.46 30.07 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 -2.83 3.14 -0.19 1.55 1.01 -0.15 -4.86 120.40 118.08 2a1b s VAL 67 Ca 0.15 0.79 -0.01 0.00 0.00 0.00 0.00 61.98 62.91 2a1b s VAL 67 Cb 0.15 -3.37 -0.02 0.00 0.00 0.00 0.00 36.38 33.15 2a1b s VAL 67 CO 0.39 -0.07 1.21 0.59 0.00 0.00 0.00 175.10 177.21 2a1b n ASN 68 N -0.83 1.11 0.00 3.32 3.02 -1.26 -0.78 115.26 119.83 2a1b n ASN 68 Ca 0.09 -2.01 0.00 0.00 -0.03 0.00 0.00 54.58 52.63 2a1b n ASN 68 Cb 0.49 -0.57 0.00 0.00 -0.61 0.00 0.00 39.78 39.09 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 3.79 -0.80 3.68 7.41 0.00 -1.26 -5.08 105.19 112.92 2a1b n GLY 69 Ca 0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 2a1b n GLY 69 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2a1b n GLY 70 N 0.00 1.73 2.56 -0.02 0.00 0.04 -4.90 105.19 104.60 2a1b n GLY 70 Ca 0.00 0.78 -0.28 0.00 0.00 0.00 0.00 46.02 46.52 2a1b n GLY 70 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2a1b s GLU 71 N 3.61 1.15 -0.12 1.61 0.41 -1.25 -4.57 118.70 119.55 2a1b s GLU 71 Ca 0.86 -2.09 -0.29 0.00 -0.41 0.00 0.00 54.97 53.04 2a1b s GLU 71 Cb -0.49 -1.92 -0.07 0.00 -1.78 0.00 0.00 34.13 29.88 2a1b s GLU 71 CO 0.41 -1.28 2.13 0.28 -0.49 0.00 0.00 175.26 176.31 2a1b n VAL 72 N 3.16 0.52 -0.07 2.63 0.31 -1.26 -1.07 118.33 122.54 2a1b n VAL 72 Ca 0.19 -0.34 -0.09 0.00 -0.01 0.00 0.00 64.34 64.09 2a1b n VAL 72 Cb 0.40 -2.48 -0.06 0.00 -0.91 0.00 0.00 33.84 30.80 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 13.36 0.00 -8.63 7.52 3.38 -1.73 -3.48 115.31 125.73 2a1b h LEU 73 Ca -0.45 -0.33 -0.26 0.00 0.09 0.00 0.00 57.88 56.94 2a1b h LEU 73 Cb 1.24 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.84 2a1b h LEU 73 CO 0.95 0.88 -0.63 -0.94 0.09 0.00 0.00 178.44 178.79 2a1b s SER 74 N -6.01 0.58 -0.25 -0.43 1.04 -1.24 -4.97 113.70 102.41 2a1b s SER 74 Ca -0.14 -1.32 -0.21 0.00 0.48 0.00 0.00 55.95 54.77 2a1b s SER 74 Cb 0.01 0.27 0.07 0.00 0.10 0.00 0.00 66.02 66.47 2a1b s SER 74 CO 0.33 -0.75 0.64 -0.89 0.98 0.00 0.00 173.24 173.56 2a1b s THR 75 N -3.97 -0.00 0.21 2.02 2.01 -1.26 -0.31 115.64 114.34 2a1b s THR 75 Ca 0.33 0.00 -0.23 0.00 0.31 0.00 0.00 61.69 62.11 2a1b s THR 75 Cb 0.07 -0.91 0.04 0.00 0.01 0.00 0.00 72.50 71.72 2a1b s THR 75 CO 0.09 0.00 0.78 -2.28 -0.69 0.00 0.00 174.62 172.52 2a1b s HIS 76 N 0.62 -0.24 -0.29 4.92 5.04 -0.97 -5.03 115.29 119.34 2a1b s HIS 76 Ca -0.02 -0.12 -0.12 0.00 -1.54 0.00 0.00 55.06 53.25 2a1b s HIS 76 Cb -0.05 0.66 0.12 0.00 0.04 0.00 0.00 32.58 33.35 2a1b s HIS 76 CO -0.03 -1.02 0.69 0.42 -2.34 0.00 0.00 174.74 172.45 2a1b s ILE 77 N -3.67 -0.64 -0.13 0.89 1.01 -1.26 -1.90 121.20 115.49 2a1b s ILE 77 Ca 0.09 0.00 -0.07 0.00 0.00 0.00 0.00 60.65 60.68 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 0.02 0.00 0.11 -0.63 0.00 0.00 0.00 174.94 174.44 2a1b s ILE 78 N 2.45 5.26 -0.06 2.92 1.09 -0.80 -4.95 121.20 127.12 2a1b s ILE 78 Ca -0.07 0.12 -0.16 0.00 -1.10 0.00 0.00 60.65 59.44 2a1b s ILE 78 Cb -0.09 -3.31 -0.11 0.00 -1.06 0.00 0.00 42.46 37.89 2a1b s ILE 78 CO -0.19 0.57 0.65 0.00 -0.10 0.00 0.00 174.94 175.88 2a1b h ALA 79 N 5.46 -0.30 -2.40 9.38 0.00 -1.94 -0.61 119.26 128.84 2a1b h ALA 79 Ca -0.50 -0.17 -0.60 0.00 0.00 0.00 0.00 54.91 53.64 2a1b h ALA 79 Cb 1.21 0.12 -0.42 0.00 0.00 0.00 0.00 17.79 18.69 2a1b h ALA 79 CO 0.62 -0.33 -0.61 0.54 0.00 0.00 0.00 179.25 179.47 2a1b n ARG 80 N -4.97 2.25 -1.99 0.00 5.12 -1.26 -1.08 116.66 114.72 2a1b n ARG 80 Ca -0.06 -4.55 -0.42 0.00 -1.93 0.00 0.00 57.85 50.89 2a1b n ARG 80 Cb 0.22 -2.21 -0.03 0.00 -1.16 0.00 0.00 32.46 29.28 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 4.23 0.32 5.56 0.04 -1.25 -4.94 135.00 136.82 2a1b s PRO 81 Ca 0.36 2.26 -0.24 0.00 0.04 0.00 0.00 61.00 63.42 2a1b s PRO 81 Cb 0.10 -3.46 -0.16 0.00 0.04 0.00 0.00 34.50 31.02 2a1b s PRO 81 CO -0.06 -0.65 0.37 1.58 0.04 0.00 0.00 177.00 178.28 2a1b n HIS 82 N 5.05 -1.07 0.04 0.56 -0.00 -1.26 -4.76 115.22 113.77 2a1b n HIS 82 Ca 0.15 0.76 -0.13 0.00 0.46 0.00 0.00 57.72 58.95 2a1b n HIS 82 Cb 0.41 -1.90 -0.08 0.00 -0.12 0.00 0.00 29.99 28.29 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 0.74 -0.06 -1.01 1.57 5.08 -1.97 -3.01 114.58 115.91 2a1b h GLU 83 Ca -0.34 0.00 0.32 0.00 -1.00 0.00 0.00 59.36 58.35 2a1b h GLU 83 Cb 1.43 0.01 -0.15 0.00 0.50 0.00 0.00 28.75 30.55 2a1b h GLU 83 CO 0.52 0.18 0.58 -0.97 -1.00 0.00 0.00 179.01 178.32 2a1b h ASN 84 N -0.30 0.51 -0.84 1.42 -0.00 -2.00 0.71 115.58 115.09 2a1b h ASN 84 Ca -0.01 0.19 0.13 0.00 -0.00 0.00 0.00 56.30 56.61 2a1b h ASN 84 Cb 0.27 0.13 -0.06 0.00 -0.00 0.00 0.00 38.32 38.66 2a1b h ASN 84 CO 0.01 -0.13 0.55 0.25 -0.00 0.00 0.00 177.43 178.11 2a1b h LEU 85 N 0.32 0.60 -1.58 0.34 5.85 -1.89 -0.96 115.31 117.99 2a1b h LEU 85 Ca 0.73 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 59.47 2a1b h LEU 85 Cb 1.69 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 42.63 2a1b h LEU 85 CO -0.59 0.32 -0.08 -0.33 -0.34 0.00 0.00 178.44 177.42 2a1b h GLU 86 N 0.64 0.00 -0.51 1.25 5.08 0.37 -1.83 114.58 119.58 2a1b h GLU 86 Ca 0.41 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.76 2a1b h GLU 86 Cb 0.69 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.93 2a1b h GLU 86 CO -0.17 0.08 0.01 2.48 -1.00 0.00 0.00 179.01 180.41 2a1b n TYR 87 N -3.25 1.85 0.00 4.33 0.18 -0.37 -4.26 117.16 115.64 2a1b n TYR 87 Ca -0.00 -0.79 0.00 0.00 1.88 0.00 0.00 57.90 58.98 2a1b n TYR 87 Cb 0.31 -0.48 0.00 0.00 -0.38 0.00 0.00 39.34 38.79 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 0.31 0.00 -4.32 -3.48 0.31 -1.09 -5.10 118.33 104.97 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 -0.09 -0.08 0.00 -0.91 0.00 0.00 33.84 33.90 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 -1.25 3.10 -0.06 7.52 1.43 -0.71 -5.02 118.68 123.69 2a1b s LEU 89 Ca 0.00 -0.70 -0.03 0.00 -1.03 0.00 0.00 54.13 52.37 2a1b s LEU 89 Cb 0.00 -1.63 -0.10 0.00 0.03 0.00 0.00 46.19 44.49 2a1b s LEU 89 CO 0.00 0.01 2.80 -0.81 0.23 0.00 0.00 176.35 178.58 2a1b n PRO 90 N -0.81 1.62 0.00 1.29 -0.04 -1.26 -4.26 135.00 131.54 2a1b n PRO 90 Ca -0.06 -0.75 0.13 0.00 -0.04 0.00 0.00 63.50 62.78 2a1b n PRO 90 Cb 0.59 -1.59 0.42 0.00 -0.04 0.00 0.00 33.50 32.88 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 1.82 0.00 -1.21 0.52 -5.35 -1.26 -4.68 119.36 109.20 2a1b n ILE 91 Ca 0.25 -0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.73 2a1b n ILE 91 Cb 0.70 -0.08 0.00 0.00 -1.74 0.00 0.00 39.64 38.52 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 -1.48 2.73 -3.27 6.28 1.85 -1.26 -4.88 116.66 116.64 2a1b n ARG 92 Ca 0.06 0.00 -0.27 0.00 -1.00 0.00 0.00 57.85 56.65 2a1b n ARG 92 Cb 0.34 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.73 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 1.57 3.50 0.00 2.89 4.12 -1.26 -4.58 117.35 123.59 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 0.10 0.00 2.41 0.02 0.00 0.00 175.55 178.08 2a1b n THR 94 N -1.42 0.00 0.00 -0.71 -1.04 -1.26 -4.92 114.28 104.93 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 -4.60 120.64 116.73 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 -0.11 -0.05 0.00 -1.01 0.00 0.00 31.44 30.27 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 -0.89 3.49 5.08 -2.06 -2.80 114.58 117.02 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 -0.26 0.00 1.33 -1.00 0.00 0.00 179.01 179.09 2a1b n VAL 97 N -4.01 0.76 -0.24 3.13 0.24 -1.26 -4.24 118.33 112.71 2a1b n VAL 97 Ca -0.04 -0.38 -0.06 0.00 -2.04 0.00 0.00 64.34 61.81 2a1b n VAL 97 Cb 0.22 -0.44 0.04 0.00 -1.47 0.00 0.00 33.84 32.19 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 1.08 0.97 -0.61 7.34 4.57 -1.85 -2.62 114.58 123.45 2a1b h GLU 98 Ca 0.00 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.04 2a1b h GLU 98 Cb 0.91 -0.17 -0.03 0.00 -0.16 0.00 0.00 28.75 29.29 2a1b h GLU 98 CO 0.14 0.76 0.39 1.96 -1.18 0.00 0.00 179.01 181.08 2a1b h GLN 99 N 0.93 0.81 -0.17 1.92 4.20 -1.79 -2.62 115.11 118.39 2a1b h GLN 99 Ca 0.23 -0.05 -0.21 0.00 0.06 0.00 0.00 58.65 58.68 2a1b h GLN 99 Cb 0.11 -0.18 0.01 0.00 0.30 0.00 0.00 27.48 27.72 2a1b h GLN 99 CO -0.03 0.55 -0.73 0.35 -0.67 0.00 0.00 178.83 178.30 2a1b h PHE 100 N 0.83 1.00 0.47 2.96 3.57 -1.80 -3.32 116.94 120.67 2a1b h PHE 100 Ca 0.22 -0.43 -0.01 0.00 3.53 0.00 0.00 57.97 61.28 2a1b h PHE 100 Cb -0.08 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.49 2a1b h PHE 100 CO 0.00 1.25 -0.33 -0.09 -2.23 0.00 0.00 178.31 176.91 2a1b h ARG 101 N 0.53 -0.75 0.00 1.11 2.43 -1.20 -3.53 114.38 112.97 2a1b h ARG 101 Ca -0.04 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 2a1b h ARG 101 Cb 1.34 0.17 0.00 0.00 -0.42 0.00 0.00 29.97 31.06 2a1b h ARG 101 CO 0.15 -0.50 0.00 2.41 -1.51 0.00 0.00 179.97 180.52