#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 -0.45 -1.33 -5.35 -1.26 -3.85 119.36 107.12 2a1b n ILE 3 Ca 0.00 0.00 -0.15 0.00 -0.27 0.00 0.00 62.75 62.33 2a1b n ILE 3 Cb 0.00 -0.02 -0.00 0.00 -1.74 0.00 0.00 39.64 37.88 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 0.73 -1.79 -3.51 -1.28 0.00 -0.26 -4.46 120.51 109.94 2a1b n ALA 4 Ca 0.09 0.09 -0.33 0.00 0.00 0.00 0.00 53.44 53.29 2a1b n ALA 4 Cb 0.03 -0.52 -0.16 0.00 0.00 0.00 0.00 19.45 18.80 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 2.28 -0.13 0.00 0.11 -0.33 -2.76 120.40 119.11 2a1b s VAL 5 Ca 0.21 -0.91 0.03 0.00 -2.93 0.00 0.00 61.98 58.38 2a1b s VAL 5 Cb -0.26 -1.93 0.01 0.00 -1.53 0.00 0.00 36.38 32.67 2a1b s VAL 5 CO 0.20 0.54 -0.22 -0.83 -3.33 0.00 0.00 175.10 171.46 2a1b s GLY 6 N 0.73 1.36 0.08 6.54 0.00 -0.64 -1.92 107.32 113.46 2a1b s GLY 6 Ca -0.08 -1.06 0.01 0.00 0.00 0.00 0.00 44.72 43.58 2a1b s GLY 6 CO 0.01 -0.10 -0.06 -3.16 0.00 0.00 0.00 173.10 169.79 2a1b s MET 7 N 0.70 0.72 -0.16 2.90 0.23 -0.86 0.73 119.30 123.57 2a1b s MET 7 Ca -0.10 -1.22 -0.07 0.00 -1.03 0.00 0.00 55.69 53.27 2a1b s MET 7 Cb -0.16 -0.09 0.07 0.00 -1.53 0.00 0.00 34.83 33.12 2a1b s MET 7 CO 0.01 -0.04 0.35 -1.50 -2.03 0.00 0.00 175.02 171.81 2a1b s ILE 8 N -3.42 -0.30 0.52 3.16 2.07 -0.55 -2.27 121.20 120.43 2a1b s ILE 8 Ca 0.07 0.17 -0.03 0.00 -1.41 0.00 0.00 60.65 59.45 2a1b s ILE 8 Cb 0.04 -0.54 -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 0.00 174.94 173.14 2a1b s GLU 9 N 1.96 3.04 -0.08 3.50 2.12 0.45 -1.71 118.70 127.98 2a1b s GLU 9 Ca -0.05 -0.18 -0.30 0.00 0.36 0.00 0.00 54.97 54.81 2a1b s GLU 9 Cb -0.11 -2.40 0.10 0.00 0.26 0.00 0.00 34.13 31.99 2a1b s GLU 9 CO -0.11 -0.47 0.86 -0.08 -0.54 0.00 0.00 175.26 174.92 2a1b s THR 10 N -2.79 0.00 -0.31 -1.70 -1.32 -0.49 -2.10 115.64 106.93 2a1b s THR 10 Ca 0.51 0.00 -0.16 0.00 -1.21 0.00 0.00 61.69 60.83 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 0.39 -0.60 -2.21 0.00 0.00 174.62 172.63 2a1b s ARG 11 N -1.59 3.80 0.00 7.08 3.52 -0.33 -1.00 118.95 130.42 2a1b s ARG 11 Ca -0.03 -0.14 0.00 0.00 -0.13 0.00 0.00 55.73 55.42 2a1b s ARG 11 Cb -0.00 -3.73 0.00 0.00 -1.56 0.00 0.00 34.95 29.65 2a1b s ARG 11 CO 0.02 -0.42 0.00 0.41 -0.81 0.00 0.00 175.30 174.50 2a1b n GLY 12 N 4.79 2.46 0.13 8.12 0.00 0.20 -3.99 105.19 116.91 2a1b n GLY 12 Ca -0.08 -1.73 -0.21 0.00 0.00 0.00 0.00 46.02 44.00 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 0.59 0.00 1.61 3.57 -1.90 -3.28 116.94 117.52 2a1b h PHE 13 Ca 0.00 -0.43 -0.02 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 1.63 -0.12 -1.35 -2.23 0.00 0.00 178.31 176.24 2a1b h PRO 14 N 0.09 0.00 0.00 6.41 0.11 -1.99 -2.15 132.00 134.47 2a1b h PRO 14 Ca -0.34 0.00 -0.10 0.00 0.11 0.00 0.00 66.00 65.66 2a1b h PRO 14 Cb 2.07 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 33.16 2a1b h PRO 14 CO 0.15 0.12 -0.69 0.00 -0.21 0.00 0.00 178.00 177.37 2a1b h ALA 15 N 1.88 0.69 0.00 -0.75 0.00 -1.88 -3.15 119.26 116.05 2a1b h ALA 15 Ca -0.00 -0.47 -0.19 0.00 0.00 0.00 0.00 54.91 54.25 2a1b h ALA 15 Cb 0.25 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 2a1b h ALA 15 CO 0.02 0.59 -0.90 -0.24 0.00 0.00 0.00 179.25 178.72 2a1b h VAL 16 N 0.00 1.64 -0.15 0.00 3.04 -1.47 -2.64 116.25 116.67 2a1b h VAL 16 Ca -0.04 -3.08 -0.09 0.00 -1.01 0.00 0.00 66.70 62.48 2a1b h VAL 16 Cb 1.37 2.66 0.00 0.00 -2.01 0.00 0.00 31.29 33.31 2a1b h VAL 16 CO 0.05 0.88 -0.26 0.58 -1.01 0.00 0.00 177.57 177.80 2a1b h VAL 17 N 0.00 1.36 -0.08 1.51 2.07 -1.47 -1.81 116.25 117.82 2a1b h VAL 17 Ca -0.01 -1.51 -0.06 0.00 0.82 0.00 0.00 66.70 65.94 2a1b h VAL 17 Cb 1.59 1.98 -0.01 0.00 -1.52 0.00 0.00 31.29 33.33 2a1b h VAL 17 CO 0.12 0.45 -0.20 -0.08 0.02 0.00 0.00 177.57 177.87 2a1b h GLU 18 N 0.06 0.14 -0.30 1.57 4.57 -1.60 0.37 114.58 119.38 2a1b h GLU 18 Ca 0.01 -0.04 -0.18 0.00 -1.18 0.00 0.00 59.36 57.97 2a1b h GLU 18 Cb 0.85 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 29.42 2a1b h GLU 18 CO 0.06 0.34 -0.53 0.00 -1.18 0.00 0.00 179.01 177.70 2a1b h ALA 19 N 1.67 0.47 -0.31 2.92 0.00 -1.39 -2.45 119.26 120.16 2a1b h ALA 19 Ca 0.02 -0.51 -0.15 0.00 0.00 0.00 0.00 54.91 54.27 2a1b h ALA 19 Cb 0.44 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 2a1b h ALA 19 CO 0.03 0.68 -0.42 0.00 0.00 0.00 0.00 179.25 179.54 2a1b h ALA 20 N 0.69 0.66 0.00 0.00 0.00 -0.41 -2.25 119.26 117.96 2a1b h ALA 20 Ca 0.02 -0.46 -0.06 0.00 0.00 0.00 0.00 54.91 54.41 2a1b h ALA 20 Cb 1.14 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 2a1b h ALA 20 CO 0.12 0.67 -0.27 0.22 0.00 0.00 0.00 179.25 180.00 2a1b h ASP 21 N 0.63 0.00 0.28 0.00 3.58 -0.24 -2.89 116.42 117.78 2a1b h ASP 21 Ca 0.05 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.48 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 0.27 -0.13 0.28 -2.88 0.00 0.00 179.24 176.87 2a1b h SER 22 N 0.00 -0.32 -0.79 2.28 0.02 -1.15 -3.14 113.55 110.44 2a1b h SER 22 Ca -0.00 0.01 0.18 0.00 -0.84 0.00 0.00 61.79 61.13 2a1b h SER 22 Cb 0.48 0.08 -0.14 0.00 0.14 0.00 0.00 62.40 62.96 2a1b h SER 22 CO 0.03 0.05 -0.08 0.24 -1.14 0.00 0.00 176.83 175.93 2a1b h MET 23 N -0.92 0.05 0.00 3.45 2.86 -1.44 0.45 114.93 119.37 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 0.29 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.94 2a1b h MET 23 CO 0.06 0.03 0.00 -0.24 1.06 0.00 0.00 176.91 177.82 2a1b h VAL 24 N 0.05 0.00 0.01 -2.22 3.04 -1.65 -3.07 116.25 112.40 2a1b h VAL 24 Ca 0.42 -0.30 -0.40 0.00 -1.01 0.00 0.00 66.70 65.41 2a1b h VAL 24 Cb 0.71 1.13 -0.07 0.00 -2.01 0.00 0.00 31.29 31.05 2a1b h VAL 24 CO -0.76 0.00 -2.46 0.29 -1.01 0.00 0.00 177.57 173.64 2a1b n LYS 25 N -2.62 0.65 0.10 4.17 5.02 0.12 -4.47 118.16 121.13 2a1b n LYS 25 Ca 0.01 0.17 0.10 0.00 -2.02 0.00 0.00 58.31 56.56 2a1b n LYS 25 Cb 0.23 -1.53 0.43 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 -3.35 1.46 -3.86 7.82 0.00 0.11 -4.85 120.51 117.83 2a1b n ALA 26 Ca -0.46 0.08 -0.04 0.00 0.00 0.00 0.00 53.44 53.01 2a1b n ALA 26 Cb 0.98 -1.30 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 n ALA 27 N -1.69 -1.47 -1.95 0.00 0.00 -1.17 -4.59 120.51 109.65 2a1b n ALA 27 Ca 0.01 -1.36 -0.40 0.00 0.00 0.00 0.00 53.44 51.69 2a1b n ALA 27 Cb 0.15 1.09 -0.01 0.00 0.00 0.00 0.00 19.45 20.68 2a1b n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2a1b n ARG 28 N -0.55 4.38 -4.63 0.00 5.12 -1.26 -4.74 116.66 114.97 2a1b n ARG 28 Ca -0.07 -3.32 -0.30 0.00 -1.93 0.00 0.00 57.85 52.23 2a1b n ARG 28 Cb 0.60 -2.69 -0.13 0.00 -1.16 0.00 0.00 32.46 29.08 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 -0.57 2.68 -0.29 1.55 -7.23 -1.26 -4.59 120.40 110.70 2a1b s VAL 29 Ca 0.54 -1.29 -0.10 0.00 -1.81 0.00 0.00 61.98 59.33 2a1b s VAL 29 Cb 0.17 -2.14 -0.03 0.00 0.56 0.00 0.00 36.38 34.95 2a1b s VAL 29 CO -0.08 0.30 0.16 -0.89 -0.31 0.00 0.00 175.10 174.28 2a1b s THR 30 N -0.94 4.92 -0.31 5.32 2.01 0.13 -4.66 115.64 122.11 2a1b s THR 30 Ca 0.15 -0.08 -0.28 0.00 0.31 0.00 0.00 61.69 61.79 2a1b s THR 30 Cb -0.10 -3.39 -0.02 0.00 0.01 0.00 0.00 72.50 69.00 2a1b s THR 30 CO 0.05 0.20 1.82 -0.22 -0.69 0.00 0.00 174.62 175.79 2a1b s LEU 31 N 1.69 3.53 0.02 4.42 2.96 -1.26 -0.98 118.68 129.06 2a1b s LEU 31 Ca 0.06 1.38 0.04 0.00 -0.22 0.00 0.00 54.13 55.39 2a1b s LEU 31 Cb -0.16 -3.53 -0.25 0.00 0.50 0.00 0.00 46.19 42.76 2a1b s LEU 31 CO 0.08 -1.69 0.92 -0.37 -1.32 0.00 0.00 176.35 173.97 2a1b h VAL 32 N 6.78 1.22 0.00 1.68 -1.51 -1.21 -3.49 116.25 119.73 2a1b h VAL 32 Ca -0.34 -2.94 0.00 0.00 -1.23 0.00 0.00 66.70 62.19 2a1b h VAL 32 Cb 1.17 2.69 0.00 0.00 -2.13 0.00 0.00 31.29 33.02 2a1b h VAL 32 CO 1.02 0.78 0.00 0.61 -1.23 0.00 0.00 177.57 178.75 2a1b n GLY 33 N 1.56 0.80 3.09 5.19 0.00 -1.17 -4.62 105.19 110.03 2a1b n GLY 33 Ca -0.12 -1.01 -0.26 0.00 0.00 0.00 0.00 46.02 44.63 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 1.71 -0.09 1.61 -0.85 -1.26 -0.52 117.35 115.95 2a1b s TYR 34 Ca 0.00 -0.61 -0.00 0.00 -0.52 0.00 0.00 57.07 55.94 2a1b s TYR 34 Cb 0.00 -1.20 -0.03 0.00 0.38 0.00 0.00 41.96 41.11 2a1b s TYR 34 CO 0.00 -0.27 -0.06 -2.00 -1.52 0.00 0.00 175.55 171.70 2a1b s GLU 35 N 0.43 2.94 -0.26 -3.49 2.56 0.07 -4.94 118.70 116.01 2a1b s GLU 35 Ca -0.12 -0.53 -0.05 0.00 0.00 0.00 0.00 54.97 54.27 2a1b s GLU 35 Cb -0.15 -2.66 0.01 0.00 2.00 0.00 0.00 34.13 33.32 2a1b s GLU 35 CO 0.04 0.58 0.01 0.15 -0.56 0.00 0.00 175.26 175.48 2a1b s LYS 36 N -0.59 3.15 0.02 4.30 1.02 -1.26 -0.32 119.74 126.07 2a1b s LYS 36 Ca 0.09 -0.79 0.22 0.00 0.02 0.00 0.00 55.97 55.51 2a1b s LYS 36 Cb -0.12 -3.16 -0.02 0.00 -0.52 0.00 0.00 37.83 34.00 2a1b s LYS 36 CO 0.02 -0.34 0.97 -0.89 -0.92 0.00 0.00 175.35 174.19 2a1b n ILE 37 N 4.80 0.09 0.00 2.17 -0.00 -1.01 -5.04 119.36 120.36 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 0.41 0.00 0.00 -0.00 0.00 0.00 39.64 40.54 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 1.41 0.48 1.08 7.39 0.00 -1.24 -4.98 105.19 109.33 2a1b n GLY 38 Ca 0.02 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.46 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 -1.93 0.00 1.61 2.88 -1.26 -3.77 113.62 110.65 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 -0.48 0.00 0.00 -0.75 0.00 0.00 64.21 62.98 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 -0.85 0.14 3.72 0.46 0.00 -1.26 -4.96 105.19 102.44 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 -1.13 4.31 -0.12 1.61 0.52 -1.25 -0.62 118.95 122.27 2a1b s ARG 41 Ca 0.00 0.35 -0.06 0.00 -0.52 0.00 0.00 55.73 55.50 2a1b s ARG 41 Cb 0.00 -3.45 0.05 0.00 0.52 0.00 0.00 34.95 32.08 2a1b s ARG 41 CO 0.00 0.15 0.27 0.14 0.02 0.00 0.00 175.30 175.88 2a1b s VAL 42 N 0.67 -0.10 0.14 3.52 -7.23 -0.17 -2.42 120.40 114.81 2a1b s VAL 42 Ca 0.23 0.16 0.03 0.00 -1.81 0.00 0.00 61.98 60.59 2a1b s VAL 42 Cb -0.15 -0.42 -0.04 0.00 0.56 0.00 0.00 36.38 36.33 2a1b s VAL 42 CO 0.09 0.07 0.24 -0.89 -0.31 0.00 0.00 175.10 174.29 2a1b s THR 43 N 1.47 5.13 -0.08 5.32 2.01 0.57 -1.40 115.64 128.66 2a1b s THR 43 Ca -0.08 -0.73 0.03 0.00 0.31 0.00 0.00 61.69 61.22 2a1b s THR 43 Cb -0.10 -3.62 0.01 0.00 0.01 0.00 0.00 72.50 68.80 2a1b s THR 43 CO -0.09 -0.06 -0.18 -0.69 -0.69 0.00 0.00 174.62 172.91 2a1b s VAL 44 N -1.70 1.59 -0.07 3.82 1.01 -0.69 -0.76 120.40 123.60 2a1b s VAL 44 Ca 0.34 -0.75 0.05 0.00 0.00 0.00 0.00 61.98 61.61 2a1b s VAL 44 Cb -0.11 -1.40 -0.01 0.00 0.00 0.00 0.00 36.38 34.86 2a1b s VAL 44 CO 0.27 0.45 -0.22 -0.63 0.00 0.00 0.00 175.10 174.98 2a1b s ILE 45 N 0.45 2.35 0.29 2.22 1.01 0.32 -1.48 121.20 126.35 2a1b s ILE 45 Ca -0.15 -0.95 0.05 0.00 0.00 0.00 0.00 60.65 59.59 2a1b s ILE 45 Cb -0.16 -1.89 -0.06 0.00 0.01 0.00 0.00 42.46 40.36 2a1b s ILE 45 CO 0.06 0.57 -0.00 0.68 0.00 0.00 0.00 174.94 176.24 2a1b s VAL 46 N -0.12 1.34 0.01 2.92 -7.23 0.22 -0.74 120.40 116.81 2a1b s VAL 46 Ca -0.04 -2.05 0.00 0.00 -1.81 0.00 0.00 61.98 58.08 2a1b s VAL 46 Cb -0.14 -2.56 -0.01 0.00 0.56 0.00 0.00 36.38 34.23 2a1b s VAL 46 CO 0.04 -0.20 -0.02 -0.13 -0.31 0.00 0.00 175.10 174.49 2a1b s ARG 47 N -3.82 0.16 0.00 4.82 1.81 -0.15 -1.62 118.95 120.16 2a1b s ARG 47 Ca 0.32 -0.31 0.00 0.00 -1.72 0.00 0.00 55.73 54.02 2a1b s ARG 47 Cb 0.06 0.04 0.00 0.00 -0.45 0.00 0.00 34.95 34.60 2a1b s ARG 47 CO 0.12 -0.02 0.00 0.41 -0.68 0.00 0.00 175.30 175.13 2a1b n GLY 48 N 2.34 -0.65 3.49 -3.53 0.00 -1.11 0.22 105.19 105.94 2a1b n GLY 48 Ca -0.18 -0.90 -0.30 0.00 0.00 0.00 0.00 46.02 44.65 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 0.42 -0.03 1.61 1.11 -1.26 -2.37 116.67 112.15 2a1b s ASP 49 Ca 0.00 0.91 -0.26 0.00 0.18 0.00 0.00 52.55 53.38 2a1b s ASP 49 Cb 0.00 -1.34 -0.21 0.00 1.07 0.00 0.00 42.92 42.45 2a1b s ASP 49 CO 0.00 -4.46 1.24 1.62 1.18 0.00 0.00 175.17 174.74 2a1b h VAL 50 N -2.81 1.42 0.00 -1.27 3.04 -1.91 0.11 116.25 114.82 2a1b h VAL 50 Ca -0.49 -1.23 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 0.38 0.32 0.00 0.77 -1.01 0.00 0.00 177.57 178.03 2a1b h SER 51 N -0.50 0.00 0.02 3.17 4.64 -1.98 -0.62 113.55 118.28 2a1b h SER 51 Ca 0.00 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.29 2a1b h SER 51 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.62 2a1b h SER 51 CO 0.00 0.00 -0.15 1.23 -0.87 0.00 0.00 176.83 177.04 2a1b h GLY 52 N 2.82 0.06 2.00 -0.77 0.00 -1.90 -2.49 103.07 102.79 2a1b h GLY 52 Ca 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.17 2a1b h GLY 52 CO 0.00 0.13 -0.07 -2.08 0.00 0.00 0.00 176.54 174.52 2a1b h VAL 53 N -0.89 0.40 0.00 4.60 2.07 -0.65 -2.66 116.25 119.11 2a1b h VAL 53 Ca -0.03 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.14 2a1b h VAL 53 Cb 1.11 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 32.13 2a1b h VAL 53 CO 0.02 0.07 0.00 0.00 0.02 0.00 0.00 177.57 177.68 2a1b n GLN 54 N -3.52 0.00 -0.50 1.57 6.02 -0.25 -2.45 117.38 118.25 2a1b n GLN 54 Ca -0.02 0.45 0.40 0.00 -0.01 0.00 0.00 57.00 57.82 2a1b n GLN 54 Cb 0.19 -1.08 0.63 0.00 1.02 0.00 0.00 30.24 31.00 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 -1.86 1.37 0.07 -1.58 0.00 -0.94 0.15 120.51 117.73 2a1b n ALA 55 Ca 0.00 0.66 -0.23 0.00 0.00 0.00 0.00 53.44 53.87 2a1b n ALA 55 Cb 0.00 -0.94 -0.15 0.00 0.00 0.00 0.00 19.45 18.36 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 0.62 0.48 0.00 4.64 -1.58 -2.87 113.55 114.85 2a1b h SER 56 Ca 0.78 -0.93 -0.04 0.00 -0.47 0.00 0.00 61.79 61.13 2a1b h SER 56 Cb 2.79 -0.20 -0.01 0.00 -0.31 0.00 0.00 62.40 64.67 2a1b h SER 56 CO -0.22 1.77 -0.18 0.58 -0.87 0.00 0.00 176.83 177.90 2a1b h VAL 57 N 0.06 0.68 0.00 0.95 2.07 0.05 0.22 116.25 120.27 2a1b h VAL 57 Ca -0.33 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.41 2a1b h VAL 57 Cb 2.07 1.49 0.00 0.00 -1.52 0.00 0.00 31.29 33.33 2a1b h VAL 57 CO 0.18 0.18 0.00 -1.20 0.02 0.00 0.00 177.57 176.74 2a1b n SER 58 N -3.66 0.00 -0.38 0.57 7.64 0.12 -2.88 113.62 115.02 2a1b n SER 58 Ca -0.01 0.50 -0.08 0.00 1.01 0.00 0.00 58.87 60.29 2a1b n SER 58 Cb 0.31 -0.17 -0.05 0.00 -1.01 0.00 0.00 64.21 63.28 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 -0.31 -0.78 -0.43 0.00 -1.46 -0.07 119.26 114.22 2a1b h ALA 59 Ca 0.00 0.17 0.15 0.00 0.00 0.00 0.00 54.91 55.23 2a1b h ALA 59 Cb 0.00 1.22 -0.14 0.00 0.00 0.00 0.00 17.79 18.87 2a1b h ALA 59 CO 0.00 -0.85 -0.21 0.41 0.00 0.00 0.00 179.25 178.60 2a1b n GLY 60 N -1.34 -1.35 0.34 0.00 0.00 0.06 -0.12 105.19 102.77 2a1b n GLY 60 Ca 0.04 0.84 -0.04 0.00 0.00 0.00 0.00 46.02 46.86 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 -0.44 -0.61 2.04 -0.86 -0.64 117.51 118.24 2a1b h ILE 61 Ca 0.36 -0.51 -0.13 0.00 1.00 0.00 0.00 64.86 65.57 2a1b h ILE 61 Cb 0.55 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.64 2a1b h ILE 61 CO -0.80 0.25 -0.24 -0.33 0.00 0.00 0.00 178.15 177.04 2a1b h GLU 62 N 1.18 0.91 -0.27 2.37 5.08 -0.47 -2.67 114.58 120.70 2a1b h GLU 62 Ca 0.31 -0.39 -0.16 0.00 -1.00 0.00 0.00 59.36 58.12 2a1b h GLU 62 Cb -0.05 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.16 2a1b h GLU 62 CO -0.06 1.04 -0.49 0.00 -1.00 0.00 0.00 179.01 178.51 2a1b h ALA 63 N 0.94 0.63 0.16 3.43 0.00 -1.09 -2.87 119.26 120.46 2a1b h ALA 63 Ca 0.10 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 2a1b h ALA 63 Cb 0.79 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.49 2a1b h ALA 63 CO 0.07 0.68 -0.08 0.00 0.00 0.00 0.00 179.25 179.92 2a1b h ALA 64 N 0.87 -0.22 -0.14 0.00 0.00 -1.10 -3.05 119.26 115.62 2a1b h ALA 64 Ca 0.03 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 2a1b h ALA 64 Cb 1.06 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 2a1b h ALA 64 CO 0.10 -0.57 0.08 -0.91 0.00 0.00 0.00 179.25 177.96 2a1b h ASN 65 N -0.33 0.17 0.74 0.00 2.35 -1.51 -1.16 115.58 115.83 2a1b h ASN 65 Ca -0.02 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.72 2a1b h ASN 65 Cb 0.26 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.59 2a1b h ASN 65 CO 0.04 0.13 0.00 0.54 -1.65 0.00 0.00 177.43 176.49 2a1b n ARG 66 N -4.51 0.04 -2.14 0.81 1.74 -1.08 -4.48 116.66 107.04 2a1b n ARG 66 Ca -0.01 0.19 -0.36 0.00 -0.77 0.00 0.00 57.85 56.90 2a1b n ARG 66 Cb 0.09 -1.56 0.01 0.00 -1.02 0.00 0.00 32.46 29.98 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 -3.04 2.88 -0.26 1.55 1.01 -0.44 -4.85 120.40 117.25 2a1b s VAL 67 Ca 0.09 0.61 -0.02 0.00 0.00 0.00 0.00 61.98 62.66 2a1b s VAL 67 Cb 0.13 -3.28 -0.02 0.00 0.00 0.00 0.00 36.38 33.21 2a1b s VAL 67 CO 0.38 -0.06 1.32 0.59 0.00 0.00 0.00 175.10 177.33 2a1b n ASN 68 N -1.00 1.49 0.00 3.32 3.02 -1.26 -1.01 115.26 119.82 2a1b n ASN 68 Ca 0.10 -2.07 0.00 0.00 -0.03 0.00 0.00 54.58 52.58 2a1b n ASN 68 Cb 0.49 -0.65 0.00 0.00 -0.61 0.00 0.00 39.78 39.00 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 3.85 -0.73 3.68 7.41 0.00 -1.26 -5.08 105.19 113.05 2a1b n GLY 69 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.14 1.38 -0.45 -0.02 0.00 -0.18 -4.90 107.32 103.01 2a1b s GLY 70 Ca 0.00 1.41 0.03 0.00 0.00 0.00 0.00 44.72 46.16 2a1b s GLY 70 CO 0.00 3.28 0.32 -0.54 0.00 0.00 0.00 173.10 176.16 2a1b s GLU 71 N 3.42 1.17 -0.15 2.90 0.41 -1.26 -4.57 118.70 120.63 2a1b s GLU 71 Ca 0.84 -2.14 -0.30 0.00 -0.41 0.00 0.00 54.97 52.97 2a1b s GLU 71 Cb -0.45 -1.91 -0.07 0.00 -1.78 0.00 0.00 34.13 29.92 2a1b s GLU 71 CO 0.39 -1.29 2.12 0.28 -0.49 0.00 0.00 175.26 176.27 2a1b n VAL 72 N 3.08 0.47 -0.07 2.63 0.31 -1.26 -1.19 118.33 122.31 2a1b n VAL 72 Ca 0.20 -0.32 -0.07 0.00 -0.01 0.00 0.00 64.34 64.14 2a1b n VAL 72 Cb 0.41 -2.36 -0.04 0.00 -0.91 0.00 0.00 33.84 30.94 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 13.09 0.00 -8.74 7.52 3.38 -1.74 -3.47 115.31 125.35 2a1b h LEU 73 Ca -0.43 -0.22 -0.30 0.00 0.09 0.00 0.00 57.88 57.03 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 0.79 -0.62 -0.94 0.09 0.00 0.00 178.44 178.73 2a1b s SER 74 N -5.89 0.67 -0.26 -0.43 1.04 -1.24 -4.97 113.70 102.63 2a1b s SER 74 Ca -0.12 -1.39 -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 0.26 -0.79 0.67 -0.89 0.98 0.00 0.00 173.24 173.46 2a1b s THR 75 N -3.96 -0.00 0.24 2.02 2.01 -1.26 -0.41 115.64 114.28 2a1b s THR 75 Ca 0.38 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 62.17 2a1b s THR 75 Cb 0.07 -0.94 0.03 0.00 0.01 0.00 0.00 72.50 71.68 2a1b s THR 75 CO 0.13 0.00 0.74 -2.28 -0.69 0.00 0.00 174.62 172.52 2a1b s HIS 76 N 0.66 -0.23 -0.29 4.92 5.04 -0.96 -5.03 115.29 119.39 2a1b s HIS 76 Ca -0.02 -0.17 -0.12 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 -0.04 -1.13 0.71 0.42 -2.34 0.00 0.00 174.74 172.37 2a1b s ILE 77 N -3.80 -0.64 -0.13 0.89 1.01 -1.26 -2.02 121.20 115.25 2a1b s ILE 77 Ca 0.10 0.00 -0.07 0.00 0.00 0.00 0.00 60.65 60.68 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 0.12 -0.63 0.00 0.00 0.00 174.94 174.47 2a1b s ILE 78 N 2.45 5.35 -0.07 2.92 1.09 -0.81 -4.95 121.20 127.18 2a1b s ILE 78 Ca -0.07 0.15 -0.16 0.00 -1.10 0.00 0.00 60.65 59.47 2a1b s ILE 78 Cb -0.09 -3.34 -0.12 0.00 -1.06 0.00 0.00 42.46 37.85 2a1b s ILE 78 CO -0.19 0.59 0.60 0.00 -0.10 0.00 0.00 174.94 175.85 2a1b h ALA 79 N 5.25 -0.20 -2.49 9.38 0.00 -1.94 -0.85 119.26 128.41 2a1b h ALA 79 Ca -0.52 -0.19 -0.61 0.00 0.00 0.00 0.00 54.91 53.59 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 0.60 -0.22 -0.61 0.54 0.00 0.00 0.00 179.25 179.55 2a1b n ARG 80 N -4.89 2.18 -2.07 0.00 5.12 -1.26 -1.10 116.66 114.64 2a1b n ARG 80 Ca -0.06 -4.53 -0.42 0.00 -1.93 0.00 0.00 57.85 50.91 2a1b n ARG 80 Cb 0.22 -2.22 -0.03 0.00 -1.16 0.00 0.00 32.46 29.27 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 -2.04 4.24 0.28 5.56 0.04 -1.25 -4.95 135.00 136.88 2a1b s PRO 81 Ca 0.35 2.15 -0.26 0.00 0.04 0.00 0.00 61.00 63.28 2a1b s PRO 81 Cb 0.08 -3.58 -0.16 0.00 0.04 0.00 0.00 34.50 30.88 2a1b s PRO 81 CO -0.07 -0.65 0.37 1.58 0.04 0.00 0.00 177.00 178.26 2a1b n HIS 82 N 5.46 -1.05 0.10 0.56 -0.00 -1.26 -4.77 115.22 114.27 2a1b n HIS 82 Ca 0.14 0.84 -0.13 0.00 0.46 0.00 0.00 57.72 59.03 2a1b n HIS 82 Cb 0.42 -1.90 -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 0.77 -0.21 -1.03 1.57 5.08 -1.98 -3.03 114.58 115.75 2a1b h GLU 83 Ca -0.31 0.01 0.33 0.00 -1.00 0.00 0.00 59.36 58.39 2a1b h GLU 83 Cb 1.44 0.05 -0.14 0.00 0.50 0.00 0.00 28.75 30.59 2a1b h GLU 83 CO 0.53 0.01 0.60 -0.97 -1.00 0.00 0.00 179.01 178.18 2a1b h ASN 84 N -0.41 0.48 -0.97 1.42 -0.00 -1.99 0.51 115.58 114.62 2a1b h ASN 84 Ca -0.02 0.18 0.15 0.00 -0.00 0.00 0.00 56.30 56.61 2a1b h ASN 84 Cb 0.32 0.13 -0.09 0.00 -0.00 0.00 0.00 38.32 38.69 2a1b h ASN 84 CO 0.04 -0.14 0.61 0.25 -0.00 0.00 0.00 177.43 178.19 2a1b h LEU 85 N 0.29 0.79 -1.84 0.34 5.85 -1.89 -1.16 115.31 117.70 2a1b h LEU 85 Ca 0.74 0.06 -0.02 0.00 0.84 0.00 0.00 57.88 59.50 2a1b h LEU 85 Cb 1.77 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 42.71 2a1b h LEU 85 CO -0.58 0.38 -0.07 -0.33 -0.34 0.00 0.00 178.44 177.50 2a1b h GLU 86 N 0.83 0.00 -0.53 1.25 5.08 -0.05 -1.50 114.58 119.66 2a1b h GLU 86 Ca 0.50 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.84 2a1b h GLU 86 Cb 0.69 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.93 2a1b h GLU 86 CO -0.27 0.07 0.03 2.48 -1.00 0.00 0.00 179.01 180.32 2a1b n TYR 87 N -3.31 1.89 0.00 4.33 0.18 -0.44 -4.25 117.16 115.56 2a1b n TYR 87 Ca -0.01 -0.83 0.00 0.00 1.88 0.00 0.00 57.90 58.94 2a1b n TYR 87 Cb 0.26 -0.50 0.00 0.00 -0.38 0.00 0.00 39.34 38.72 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 0.26 0.00 -4.32 -3.48 0.31 -1.01 -5.10 118.33 105.00 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 1.16 -0.07 -0.08 0.00 -0.91 0.00 0.00 33.84 33.94 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 -1.15 3.11 -0.04 7.52 1.43 -0.60 -5.02 118.68 123.94 2a1b s LEU 89 Ca 0.00 -0.69 -0.03 0.00 -1.03 0.00 0.00 54.13 52.38 2a1b s LEU 89 Cb 0.00 -1.63 -0.09 0.00 0.03 0.00 0.00 46.19 44.49 2a1b s LEU 89 CO 0.00 0.01 2.67 -0.81 0.23 0.00 0.00 176.35 178.45 2a1b n PRO 90 N -0.83 1.50 0.00 1.29 -0.04 -1.26 -4.23 135.00 131.43 2a1b n PRO 90 Ca -0.06 -0.58 0.13 0.00 -0.04 0.00 0.00 63.50 62.94 2a1b n PRO 90 Cb 0.59 -1.48 0.44 0.00 -0.04 0.00 0.00 33.50 33.01 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 1.80 0.00 -1.31 0.52 -5.35 -1.26 -4.67 119.36 109.09 2a1b n ILE 91 Ca 0.21 -0.01 0.00 0.00 -0.27 0.00 0.00 62.75 62.67 2a1b n ILE 91 Cb 0.67 -0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.51 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 -1.38 2.75 -3.22 6.28 1.85 -1.26 -4.88 116.66 116.79 2a1b n ARG 92 Ca 0.08 0.00 -0.26 0.00 -1.00 0.00 0.00 57.85 56.66 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 1.63 3.50 0.00 2.89 4.12 -1.26 -4.58 117.35 123.65 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 -1.54 0.00 0.00 -0.71 -1.04 -1.26 -4.93 114.28 104.80 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 0.07 -2.82 4.71 -1.26 -4.60 120.64 116.73 2a1b n GLU 95 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 57.16 57.05 2a1b n GLU 95 Cb 0.00 -0.08 -0.06 0.00 -1.01 0.00 0.00 31.44 30.30 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 -0.89 3.49 5.08 -2.06 -2.73 114.58 117.05 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 0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.35 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 -4.21 0.77 -0.27 3.13 0.24 -1.26 -4.24 118.33 112.49 2a1b n VAL 97 Ca -0.05 -0.38 -0.06 0.00 -2.04 0.00 0.00 64.34 61.81 2a1b n VAL 97 Cb 0.24 -0.45 0.06 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 1.07 1.08 -0.57 7.34 4.57 -1.84 -2.58 114.58 123.66 2a1b h GLU 98 Ca 0.00 -0.17 -0.02 0.00 -1.18 0.00 0.00 59.36 58.00 2a1b h GLU 98 Cb 0.91 -0.19 -0.03 0.00 -0.16 0.00 0.00 28.75 29.29 2a1b h GLU 98 CO 0.14 0.85 0.28 1.96 -1.18 0.00 0.00 179.01 181.07 2a1b h GLN 99 N 1.05 0.79 -0.21 1.92 4.20 -1.79 -2.64 115.11 118.43 2a1b h GLN 99 Ca 0.25 -0.09 -0.20 0.00 0.06 0.00 0.00 58.65 58.67 2a1b h GLN 99 Cb 0.15 -0.16 0.00 0.00 0.30 0.00 0.00 27.48 27.77 2a1b h GLN 99 CO -0.03 0.60 -0.66 0.35 -0.67 0.00 0.00 178.83 178.42 2a1b h PHE 100 N 0.79 1.02 0.43 2.96 3.57 -1.79 -3.32 116.94 120.60 2a1b h PHE 100 Ca 0.20 -0.41 -0.01 0.00 3.53 0.00 0.00 57.97 61.28 2a1b h PHE 100 Cb 0.06 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.61 2a1b h PHE 100 CO 0.01 1.22 -0.35 -0.09 -2.23 0.00 0.00 178.31 176.87 2a1b h ARG 101 N 0.57 -0.74 0.00 1.11 2.43 -1.20 -3.53 114.38 113.01 2a1b h ARG 101 Ca -0.02 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 2a1b h ARG 101 Cb 1.27 0.17 0.00 0.00 -0.42 0.00 0.00 29.97 30.99 2a1b h ARG 101 CO 0.14 -0.50 0.00 2.41 -1.51 0.00 0.00 179.97 180.51