#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a1p s PHE 10 N 0.00 3.48 -0.37 6.34 0.08 -1.26 -4.95 117.98 121.29 3a1p s PHE 10 Ca 0.00 -1.82 -0.20 0.00 0.12 0.00 0.00 56.93 55.03 3a1p s PHE 10 Cb 0.00 -4.12 0.01 0.00 -0.57 0.00 0.00 43.02 38.33 3a1p s PHE 10 CO 0.00 -1.29 0.61 0.08 -0.10 0.00 0.00 175.22 174.52 3a1p s VAL 11 N 1.42 4.91 0.19 -0.44 1.01 -1.26 -3.85 120.40 122.37 3a1p s VAL 11 Ca 0.31 0.42 -0.29 0.00 0.00 0.00 0.00 61.98 62.41 3a1p s VAL 11 Cb -0.06 -4.08 -0.17 0.00 0.00 0.00 0.00 36.38 32.07 3a1p s VAL 11 CO -0.07 -0.35 0.68 -0.67 0.00 0.00 0.00 175.10 174.68 3a1p n ASP 12 N 6.01 -0.61 0.03 3.32 2.03 -1.26 -4.86 116.55 121.21 3a1p n ASP 12 Ca -0.02 1.14 -0.08 0.00 0.52 0.00 0.00 54.79 56.35 3a1p n ASP 12 Cb 0.48 -1.01 -0.13 0.00 -0.72 0.00 0.00 41.12 39.75 3a1p n ASP 12 CO 0.00 0.00 0.00 -0.78 -1.92 0.00 0.00 177.20 174.50 3a1p h ASP 13 N 1.46 0.01 0.26 1.67 3.58 -1.98 -2.64 116.42 118.78 3a1p h ASP 13 Ca -0.33 -0.02 -0.12 0.00 0.42 0.00 0.00 57.03 56.99 3a1p h ASP 13 Cb 1.42 -0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.45 3a1p h ASP 13 CO 0.59 1.01 -0.45 -0.74 -2.88 0.00 0.00 179.24 176.77 3a1p h HIS 14 N 0.00 0.28 0.07 0.28 2.76 -1.99 -0.52 115.15 116.03 3a1p h HIS 14 Ca -0.10 -0.08 -0.00 0.00 -2.20 0.00 0.00 60.37 57.98 3a1p h HIS 14 Cb 1.86 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 30.76 3a1p h HIS 14 CO 0.00 0.65 -0.03 1.25 -1.30 0.00 0.00 177.93 178.50 3a1p h LEU 15 N 0.19 -0.08 -1.15 0.26 5.85 -1.94 -3.04 115.31 115.41 3a1p h LEU 15 Ca 0.01 -0.54 0.09 0.00 0.84 0.00 0.00 57.88 58.28 3a1p h LEU 15 Cb 0.88 0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.87 3a1p h LEU 15 CO 0.07 0.57 0.59 0.25 -0.34 0.00 0.00 178.44 179.58 3a1p h LEU 16 N -0.80 0.86 -0.81 2.25 5.85 -1.42 -0.67 115.31 120.56 3a1p h LEU 16 Ca -0.01 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.68 3a1p h LEU 16 Cb 0.62 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 3a1p h LEU 16 CO 0.02 0.51 0.25 -0.08 -0.34 0.00 0.00 178.44 178.80 3a1p h GLU 17 N 0.95 1.13 -0.41 1.25 4.57 -1.16 -1.65 114.58 119.26 3a1p h GLU 17 Ca 0.42 -0.23 -0.08 0.00 -1.18 0.00 0.00 59.36 58.29 3a1p h GLU 17 Cb 0.36 -0.17 -0.01 0.00 -0.16 0.00 0.00 28.75 28.76 3a1p h GLU 17 CO -0.18 0.95 -0.07 -0.22 -1.18 0.00 0.00 179.01 178.31 3a1p h LYS 18 N 1.09 0.78 -0.53 1.92 1.63 -1.04 -1.45 116.57 118.96 3a1p h LYS 18 Ca 0.24 -0.28 -0.04 0.00 -0.85 0.00 0.00 60.65 59.72 3a1p h LYS 18 Cb 0.28 -0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 31.83 3a1p h LYS 18 CO -0.01 0.89 0.20 0.28 -3.45 0.00 0.00 179.45 177.36 3a1p h VAL 19 N 0.60 1.22 -0.45 2.00 2.07 -1.10 -1.24 116.25 119.35 3a1p h VAL 19 Ca 0.11 -0.72 -0.00 0.00 0.82 0.00 0.00 66.70 66.91 3a1p h VAL 19 Cb 0.59 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 3a1p h VAL 19 CO 0.04 0.27 0.28 -0.07 0.02 0.00 0.00 177.57 178.10 3a1p h LEU 20 N 0.73 0.53 -0.20 2.57 3.38 -1.21 0.33 115.31 121.45 3a1p h LEU 20 Ca 0.18 -0.05 0.04 0.00 0.09 0.00 0.00 57.88 58.14 3a1p h LEU 20 Cb 0.23 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.80 3a1p h LEU 20 CO -0.01 0.42 -0.08 -0.08 0.09 0.00 0.00 178.44 178.78 3a1p h GLU 21 N 0.60 -0.05 -0.28 1.13 4.81 -1.02 0.22 114.58 119.99 3a1p h GLU 21 Ca 0.16 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.40 3a1p h GLU 21 Cb -0.02 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 3a1p h GLU 21 CO -0.03 -0.04 0.18 -0.07 -0.73 0.00 0.00 179.01 178.32 3a1p h LEU 22 N -0.06 0.32 -1.98 1.64 3.38 -0.68 -1.53 115.31 116.40 3a1p h LEU 22 Ca 0.10 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 3a1p h LEU 22 Cb 0.21 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.88 3a1p h LEU 22 CO -0.23 0.25 -0.07 0.78 0.09 0.00 0.00 178.44 179.25 3a1p h ASN 23 N 0.37 0.00 -0.03 -0.43 2.35 0.20 0.17 115.58 118.21 3a1p h ASN 23 Ca 0.10 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 3a1p h ASN 23 Cb -0.03 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.34 3a1p h ASN 23 CO -0.02 0.07 -0.01 0.00 -1.65 0.00 0.00 177.43 175.83 3a1p h ALA 24 N 1.93 0.04 0.00 -0.83 0.00 0.39 -2.92 119.26 117.87 3a1p h ALA 24 Ca -0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3a1p h ALA 24 Cb 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3a1p h ALA 24 CO 0.01 -0.27 0.00 1.63 0.00 0.00 0.00 179.25 180.62 3a1p n LYS 25 N -4.88 0.28 -3.15 0.00 5.02 -0.79 -4.90 118.16 109.74 3a1p n LYS 25 Ca -0.08 0.01 -0.18 0.00 -2.02 0.00 0.00 58.31 56.04 3a1p n LYS 25 Cb 0.20 -1.50 0.05 0.00 -0.02 0.00 0.00 35.03 33.76 3a1p n LYS 25 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3a1p n GLY 26 N 1.29 -0.22 3.48 0.72 0.00 0.49 -5.01 105.19 105.93 3a1p n GLY 26 Ca 0.12 -0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.90 3a1p n GLY 26 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3a1p s GLU 27 N -5.79 1.67 0.14 1.61 2.02 -0.51 -5.02 118.70 112.82 3a1p s GLU 27 Ca 0.37 -1.86 0.09 0.00 0.02 0.00 0.00 54.97 53.59 3a1p s GLU 27 Cb -0.16 -1.35 -0.04 0.00 0.10 0.00 0.00 34.13 32.68 3a1p s GLU 27 CO 0.46 0.06 -0.21 0.15 0.02 0.00 0.00 175.26 175.73 3a1p s LYS 28 N -3.69 1.26 -0.26 1.61 -0.14 -1.26 -4.41 119.74 112.84 3a1p s LYS 28 Ca 0.31 -1.31 -0.26 0.00 -1.36 0.00 0.00 55.97 53.36 3a1p s LYS 28 Cb 0.04 -1.50 0.11 0.00 -1.68 0.00 0.00 37.83 34.79 3a1p s LYS 28 CO 0.14 0.34 0.94 0.50 -0.76 0.00 0.00 175.35 176.50 3a1p s ARG 29 N -2.29 0.62 0.41 1.68 3.52 -1.26 -5.13 118.95 116.50 3a1p s ARG 29 Ca 0.12 0.65 -0.27 0.00 -0.13 0.00 0.00 55.73 56.11 3a1p s ARG 29 Cb -0.08 0.30 -0.10 0.00 -1.56 0.00 0.00 34.95 33.51 3a1p s ARG 29 CO 0.06 -0.09 1.43 -1.17 -0.81 0.00 0.00 175.30 174.72 3a1p s LEU 30 N 0.11 4.23 -0.15 -0.88 2.96 -1.26 -4.55 118.68 119.15 3a1p s LEU 30 Ca 0.01 2.94 -0.00 0.00 -0.22 0.00 0.00 54.13 56.86 3a1p s LEU 30 Cb -0.04 -3.80 0.03 0.00 0.50 0.00 0.00 46.19 42.88 3a1p s LEU 30 CO -0.03 -0.98 -0.09 -0.63 -1.32 0.00 0.00 176.35 173.30 3a1p s ILE 31 N -1.17 1.28 0.11 6.68 1.01 -0.71 -4.98 121.20 123.42 3a1p s ILE 31 Ca 0.56 -0.56 -0.16 0.00 0.00 0.00 0.00 60.65 60.49 3a1p s ILE 31 Cb -0.44 -1.31 -0.07 0.00 0.01 0.00 0.00 42.46 40.65 3a1p s ILE 31 CO 0.58 0.31 0.55 -0.54 0.00 0.00 0.00 174.94 175.84 3a1p s LYS 32 N 1.59 4.05 0.10 2.79 1.02 -1.26 0.73 119.74 128.75 3a1p s LYS 32 Ca 0.03 0.57 -0.22 0.00 0.02 0.00 0.00 55.97 56.37 3a1p s LYS 32 Cb -0.14 -3.05 0.06 0.00 -0.52 0.00 0.00 37.83 34.18 3a1p s LYS 32 CO -0.09 0.55 0.54 -0.08 -0.92 0.00 0.00 175.35 175.35 3a1p s THR 33 N -1.32 0.02 -0.53 2.17 -1.32 -0.28 -4.91 115.64 109.47 3a1p s THR 33 Ca 0.34 -0.19 0.04 0.00 -1.21 0.00 0.00 61.69 60.67 3a1p s THR 33 Cb -0.17 -1.02 0.03 0.00 -1.51 0.00 0.00 72.50 69.83 3a1p s THR 33 CO 0.19 -0.10 0.61 0.79 -2.21 0.00 0.00 174.62 173.89 3a1p n TRP 34 N 0.01 0.00 -1.46 9.09 8.01 -1.26 -1.03 117.44 130.79 3a1p n TRP 34 Ca -0.17 0.00 -0.40 0.00 -1.31 0.00 0.00 57.50 55.62 3a1p n TRP 34 Cb 0.63 0.00 -0.02 0.00 -2.01 0.00 0.00 31.31 29.91 3a1p n TRP 34 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.69 177.13 3a1p n SER 35 N 0.17 6.01 0.07 -0.99 2.88 -1.26 -4.70 113.62 115.80 3a1p n SER 35 Ca 0.02 -2.69 0.18 0.00 -1.33 0.00 0.00 58.87 55.06 3a1p n SER 35 Cb 0.11 -1.56 0.69 0.00 -0.75 0.00 0.00 64.21 62.70 3a1p n SER 35 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 3a1p h ARG 36 N 5.68 0.00 0.00 -1.46 3.08 -1.88 -0.22 114.38 119.58 3a1p h ARG 36 Ca 0.69 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.70 3a1p h ARG 36 Cb 0.46 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.50 3a1p h ARG 36 CO 1.83 0.00 -0.22 0.00 -1.07 0.00 0.00 179.97 180.50 3a1p h ARG 37 N 0.00 0.00 -6.44 0.04 2.47 -1.93 -1.86 114.38 106.66 3a1p h ARG 37 Ca 0.19 0.00 -0.62 0.00 -1.26 0.00 0.00 59.98 58.29 3a1p h ARG 37 Cb 0.78 0.00 0.08 0.00 -1.65 0.00 0.00 29.97 29.19 3a1p h ARG 37 CO -0.00 0.22 0.39 0.45 0.56 0.00 0.00 179.97 181.59 3a1p n SER 38 N -3.28 1.87 -4.82 7.04 2.88 -0.09 -4.70 113.62 112.51 3a1p n SER 38 Ca 0.01 1.15 -0.35 0.00 -1.33 0.00 0.00 58.87 58.35 3a1p n SER 38 Cb 0.49 -1.30 -0.06 0.00 -0.75 0.00 0.00 64.21 62.59 3a1p n SER 38 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 3a1p s THR 39 N -0.22 4.56 -0.42 2.46 2.01 -1.25 -2.11 115.64 120.68 3a1p s THR 39 Ca 0.70 1.23 -0.22 0.00 0.31 0.00 0.00 61.69 63.71 3a1p s THR 39 Cb -0.76 -3.76 0.02 0.00 0.01 0.00 0.00 72.50 68.00 3a1p s THR 39 CO 0.52 0.01 0.73 -0.63 -0.69 0.00 0.00 174.62 174.57 3a1p s ILE 40 N -1.75 4.74 0.41 1.82 1.01 -0.96 -4.77 121.20 121.68 3a1p s ILE 40 Ca 0.49 0.48 0.02 0.00 0.00 0.00 0.00 60.65 61.64 3a1p s ILE 40 Cb -0.14 -4.24 -0.01 0.00 0.01 0.00 0.00 42.46 38.09 3a1p s ILE 40 CO 0.19 -0.58 0.60 0.68 0.00 0.00 0.00 174.94 175.84 3a1p s VAL 41 N 3.07 4.11 0.48 2.92 -7.23 -1.26 -0.32 120.40 122.16 3a1p s VAL 41 Ca 0.28 -0.65 0.15 0.00 -1.81 0.00 0.00 61.98 59.95 3a1p s VAL 41 Cb -0.13 -3.49 0.31 0.00 0.56 0.00 0.00 36.38 33.63 3a1p s VAL 41 CO 0.20 -0.29 2.06 -0.65 -0.31 0.00 0.00 175.10 176.10 3a1p h PRO 42 N 0.58 0.22 0.00 4.82 0.11 -1.98 -2.19 132.00 133.56 3a1p h PRO 42 Ca -0.46 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.61 3a1p h PRO 42 Cb 1.25 -0.05 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 3a1p h PRO 42 CO 0.56 0.15 -0.10 0.93 -0.21 0.00 0.00 178.00 179.33 3a1p h GLU 43 N 0.23 0.00 0.00 1.05 3.07 -2.01 -1.71 114.58 115.20 3a1p h GLU 43 Ca 0.15 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.01 3a1p h GLU 43 Cb 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.22 3a1p h GLU 43 CO -0.03 0.10 0.00 -1.33 -1.40 0.00 0.00 179.01 176.35 3a1p n MET 44 N -4.14 0.33 -2.04 2.33 2.81 -0.82 -4.86 117.12 110.74 3a1p n MET 44 Ca -0.03 0.04 -0.42 0.00 -1.81 0.00 0.00 57.70 55.48 3a1p n MET 44 Cb 0.18 -1.50 -0.03 0.00 -0.71 0.00 0.00 33.22 31.16 3a1p n MET 44 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 3a1p s VAL 45 N -2.62 2.91 0.00 2.03 1.01 -0.65 -2.25 120.40 120.84 3a1p s VAL 45 Ca 0.24 0.66 0.00 0.00 0.00 0.00 0.00 61.98 62.88 3a1p s VAL 45 Cb 0.18 -3.42 0.00 0.00 0.00 0.00 0.00 36.38 33.13 3a1p s VAL 45 CO 0.41 0.05 0.00 0.61 0.00 0.00 0.00 175.10 176.18 3a1p n GLY 46 N 3.59 0.37 3.96 4.51 0.00 -0.76 -5.03 105.19 111.85 3a1p n GLY 46 Ca 0.13 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.93 3a1p n GLY 46 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3a1p s HIS 47 N -2.12 3.34 -0.35 1.61 4.02 -0.95 -4.86 115.29 115.98 3a1p s HIS 47 Ca 0.00 0.10 -0.02 0.00 1.02 0.00 0.00 55.06 56.16 3a1p s HIS 47 Cb 0.00 -1.92 0.07 0.00 -1.02 0.00 0.00 32.58 29.72 3a1p s HIS 47 CO 0.00 0.08 0.09 0.99 1.02 0.00 0.00 174.74 176.91 3a1p s THR 48 N -2.25 3.11 -0.29 1.30 2.01 -1.26 -0.98 115.64 117.28 3a1p s THR 48 Ca 0.41 -1.68 -0.08 0.00 0.31 0.00 0.00 61.69 60.65 3a1p s THR 48 Cb -0.09 -2.94 -0.01 0.00 0.01 0.00 0.00 72.50 69.46 3a1p s THR 48 CO 0.33 -0.36 0.11 -0.63 -0.69 0.00 0.00 174.62 173.39 3a1p s ILE 49 N 1.20 4.35 -0.54 1.82 1.01 -0.49 -1.75 121.20 126.80 3a1p s ILE 49 Ca 0.01 -0.43 -0.24 0.00 0.00 0.00 0.00 60.65 59.98 3a1p s ILE 49 Cb -0.21 -3.18 0.04 0.00 0.01 0.00 0.00 42.46 39.12 3a1p s ILE 49 CO -0.02 0.14 0.95 0.00 0.00 0.00 0.00 174.94 176.00 3a1p s ALA 50 N 1.58 3.16 -0.20 9.38 0.00 0.22 -1.75 121.76 134.16 3a1p s ALA 50 Ca 0.04 -1.20 -0.15 0.00 0.00 0.00 0.00 51.96 50.66 3a1p s ALA 50 Cb -0.17 -3.73 -0.04 0.00 0.00 0.00 0.00 23.12 19.18 3a1p s ALA 50 CO 0.05 -2.37 0.34 0.08 0.00 0.00 0.00 175.76 173.86 3a1p s VAL 51 N 3.95 5.24 0.20 0.00 1.01 -0.46 -1.13 120.40 129.23 3a1p s VAL 51 Ca 0.31 0.59 -0.30 0.00 0.00 0.00 0.00 61.98 62.58 3a1p s VAL 51 Cb -0.12 -3.67 -0.09 0.00 0.00 0.00 0.00 36.38 32.49 3a1p s VAL 51 CO 0.20 0.29 1.43 -0.47 0.00 0.00 0.00 175.10 176.55 3a1p s TYR 52 N 1.13 3.10 -0.47 5.22 5.04 -0.20 -0.67 117.35 130.50 3a1p s TYR 52 Ca 0.17 0.98 0.11 0.00 -2.44 0.00 0.00 57.07 55.88 3a1p s TYR 52 Cb -0.14 -3.78 0.31 0.00 0.35 0.00 0.00 41.96 38.70 3a1p s TYR 52 CO 0.07 -2.62 1.24 0.27 -1.34 0.00 0.00 175.55 173.17 3a1p n ASN 53 N 2.93 2.95 0.00 4.32 6.94 -0.62 -4.80 115.26 126.97 3a1p n ASN 53 Ca 0.09 -2.38 0.00 0.00 -0.02 0.00 0.00 54.58 52.26 3a1p n ASN 53 Cb 0.41 -0.29 0.00 0.00 -2.36 0.00 0.00 39.78 37.53 3a1p n ASN 53 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3a1p n GLY 54 N -0.15 2.30 0.00 4.83 0.00 -1.26 -4.55 105.19 106.36 3a1p n GLY 54 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 3a1p n GLY 54 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3a1p n LYS 55 N -1.15 1.74 -3.70 1.61 4.81 -1.26 -5.14 118.16 115.08 3a1p n LYS 55 Ca 0.00 0.00 -0.06 0.00 -0.87 0.00 0.00 58.31 57.38 3a1p n LYS 55 Cb 0.00 -0.63 -0.02 0.00 0.02 0.00 0.00 35.03 34.41 3a1p n LYS 55 CO 0.00 0.00 0.00 1.14 1.17 0.00 0.00 177.40 179.71 3a1p s GLN 56 N -1.09 1.32 -0.58 1.64 -2.07 -1.26 -5.13 119.66 112.49 3a1p s GLN 56 Ca 0.00 -0.67 -0.21 0.00 -1.82 0.00 0.00 55.36 52.66 3a1p s GLN 56 Cb 0.00 0.49 0.07 0.00 -1.09 0.00 0.00 33.01 32.48 3a1p s GLN 56 CO 0.00 -0.60 0.79 -1.01 -1.32 0.00 0.00 175.29 173.15 3a1p s HIS 57 N -3.51 2.89 -0.35 9.60 3.76 -1.26 -1.60 115.29 124.83 3a1p s HIS 57 Ca 0.09 -0.59 -0.29 0.00 -0.15 0.00 0.00 55.06 54.13 3a1p s HIS 57 Cb -0.03 -3.97 0.01 0.00 1.11 0.00 0.00 32.58 29.71 3a1p s HIS 57 CO -0.00 -1.33 1.18 0.08 -0.85 0.00 0.00 174.74 173.82 3a1p s VAL 58 N 3.25 4.29 0.40 -0.90 1.01 0.15 -4.58 120.40 124.02 3a1p s VAL 58 Ca 0.18 1.45 -0.25 0.00 0.00 0.00 0.00 61.98 63.35 3a1p s VAL 58 Cb -0.19 -4.35 -0.08 0.00 0.00 0.00 0.00 36.38 31.75 3a1p s VAL 58 CO 0.11 -0.59 1.20 -2.16 0.00 0.00 0.00 175.10 173.66 3a1p s PRO 59 N 4.04 4.04 -0.05 2.72 0.04 -1.26 -1.35 135.00 143.18 3a1p s PRO 59 Ca 0.50 1.92 0.00 0.00 0.04 0.00 0.00 61.00 63.46 3a1p s PRO 59 Cb -0.13 -2.70 0.02 0.00 0.04 0.00 0.00 34.50 31.73 3a1p s PRO 59 CO 0.22 -0.36 -0.02 0.08 0.04 0.00 0.00 177.00 176.96 3a1p s VAL 60 N -1.37 0.44 -0.43 -0.36 1.01 -0.71 -4.93 120.40 114.04 3a1p s VAL 60 Ca 0.57 -0.02 -0.22 0.00 0.00 0.00 0.00 61.98 62.31 3a1p s VAL 60 Cb -0.33 -0.51 0.02 0.00 0.00 0.00 0.00 36.38 35.57 3a1p s VAL 60 CO 0.41 0.22 0.72 -0.47 0.00 0.00 0.00 175.10 175.99 3a1p s TYR 61 N 1.23 3.04 0.11 5.22 6.14 -1.26 -1.39 117.35 130.44 3a1p s TYR 61 Ca -0.06 0.12 -0.31 0.00 0.64 0.00 0.00 57.07 57.46 3a1p s TYR 61 Cb -0.14 -3.50 -0.09 0.00 0.42 0.00 0.00 41.96 38.66 3a1p s TYR 61 CO -0.02 -0.91 1.55 0.42 0.64 0.00 0.00 175.55 177.23 3a1p s ILE 62 N 3.07 2.96 0.21 3.14 -1.09 -0.15 -4.96 121.20 124.39 3a1p s ILE 62 Ca 0.27 0.60 0.09 0.00 -2.23 0.00 0.00 60.65 59.37 3a1p s ILE 62 Cb -0.13 -3.38 -0.05 0.00 -1.58 0.00 0.00 42.46 37.32 3a1p s ILE 62 CO 0.20 0.03 -0.16 0.42 -1.23 0.00 0.00 174.94 174.21 3a1p s THR 63 N 1.69 1.87 0.62 2.92 -4.23 -1.26 -1.82 115.64 115.44 3a1p s THR 63 Ca 0.70 -2.22 0.35 0.00 -1.18 0.00 0.00 61.69 59.33 3a1p s THR 63 Cb -0.40 -2.07 0.38 0.00 1.34 0.00 0.00 72.50 71.75 3a1p s THR 63 CO 0.31 -0.54 2.24 -0.33 -0.54 0.00 0.00 174.62 175.76 3a1p h GLU 64 N 2.57 0.00 0.00 3.99 5.08 -1.98 0.13 114.58 124.37 3a1p h GLU 64 Ca -0.39 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 57.97 3a1p h GLU 64 Cb 1.23 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.48 3a1p h GLU 64 CO 0.61 0.00 -0.01 -0.91 -1.00 0.00 0.00 179.01 177.69 3a1p h ASN 65 N 0.00 0.00 0.79 1.42 4.21 -2.01 -2.57 115.58 117.43 3a1p h ASN 65 Ca 0.02 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.53 3a1p h ASN 65 Cb 0.15 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.35 3a1p h ASN 65 CO -0.00 0.01 -1.03 0.23 -1.29 0.00 0.00 177.43 175.35 3a1p n MET 66 N -3.12 0.50 -1.68 0.81 2.81 0.45 -4.86 117.12 112.02 3a1p n MET 66 Ca -0.01 0.07 -0.51 0.00 -1.81 0.00 0.00 57.70 55.44 3a1p n MET 66 Cb 0.24 -1.74 -0.06 0.00 -0.71 0.00 0.00 33.22 30.96 3a1p n MET 66 CO 0.00 0.00 0.00 0.28 1.51 0.00 0.00 175.97 177.76 3a1p n VAL 67 N -2.42 0.35 0.00 2.03 0.31 -0.97 -0.84 118.33 116.80 3a1p n VAL 67 Ca 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 3a1p n VAL 67 Cb 0.51 -1.51 0.00 0.00 -0.91 0.00 0.00 33.84 31.93 3a1p n VAL 67 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3a1p n GLY 68 N 4.00 2.31 3.85 2.92 0.00 0.56 -4.98 105.19 113.85 3a1p n GLY 68 Ca 0.23 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 3a1p n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3a1p s HIS 69 N -1.98 3.52 0.55 1.61 3.76 -0.02 -4.63 115.29 118.11 3a1p s HIS 69 Ca 0.00 1.39 -0.16 0.00 -0.15 0.00 0.00 55.06 56.13 3a1p s HIS 69 Cb 0.00 -2.75 -0.06 0.00 1.11 0.00 0.00 32.58 30.88 3a1p s HIS 69 CO 0.00 -0.49 1.02 0.15 -0.85 0.00 0.00 174.74 174.57 3a1p s LYS 70 N -4.51 3.64 0.13 1.40 -0.14 -1.26 -2.28 119.74 116.72 3a1p s LYS 70 Ca 0.57 1.11 -0.16 0.00 -1.36 0.00 0.00 55.97 56.13 3a1p s LYS 70 Cb -0.10 -2.08 -0.00 0.00 -1.68 0.00 0.00 37.83 33.96 3a1p s LYS 70 CO 0.40 -0.54 1.68 -0.07 -0.76 0.00 0.00 175.35 176.07 3a1p h LEU 71 N 0.75 0.55 -1.77 3.17 3.38 -1.29 -2.85 115.31 117.26 3a1p h LEU 71 Ca -0.47 -0.17 0.29 0.00 0.09 0.00 0.00 57.88 57.62 3a1p h LEU 71 Cb 1.20 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.75 3a1p h LEU 71 CO 0.59 0.57 0.72 1.23 0.09 0.00 0.00 178.44 181.64 3a1p h GLY 72 N 0.51 0.44 1.70 0.83 0.00 -1.64 0.24 103.07 105.13 3a1p h GLY 72 Ca 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 47.33 47.39 3a1p h GLY 72 CO -0.01 -0.04 0.13 0.83 0.00 0.00 0.00 176.54 177.44 3a1p h GLU 73 N 0.15 0.00 -0.10 4.80 5.08 -1.79 -0.52 114.58 122.21 3a1p h GLU 73 Ca 0.53 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.89 3a1p h GLU 73 Cb 1.80 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.05 3a1p h GLU 73 CO -0.11 0.00 0.00 1.19 -1.00 0.00 0.00 179.01 179.09 3a1p n PHE 74 N -2.46 0.13 -3.45 4.33 3.01 0.83 -4.74 117.46 115.09 3a1p n PHE 74 Ca -0.02 -0.24 -0.26 0.00 1.01 0.00 0.00 57.45 57.94 3a1p n PHE 74 Cb 0.17 -0.02 -0.09 0.00 -0.01 0.00 0.00 39.48 39.53 3a1p n PHE 74 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3a1p n ALA 75 N 0.23 3.13 -1.78 4.37 0.00 -0.20 -4.90 120.51 121.36 3a1p n ALA 75 Ca 0.05 -3.87 -0.41 0.00 0.00 0.00 0.00 53.44 49.21 3a1p n ALA 75 Cb 0.25 -0.86 -0.00 0.00 0.00 0.00 0.00 19.45 18.83 3a1p n ALA 75 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3a1p s PRO 76 N -1.19 4.13 0.23 0.00 0.02 -1.25 -4.61 135.00 132.32 3a1p s PRO 76 Ca 0.33 2.54 -0.04 0.00 0.02 0.00 0.00 61.00 63.85 3a1p s PRO 76 Cb 0.08 -2.98 0.24 0.00 0.02 0.00 0.00 34.50 31.86 3a1p s PRO 76 CO -0.13 -0.51 1.71 1.79 -0.33 0.00 0.00 177.00 179.53 3a1p h THR 77 N 3.03 1.25 -3.41 0.99 1.35 -1.89 -3.42 112.91 110.81 3a1p h THR 77 Ca -0.50 -1.09 -0.59 0.00 -0.55 0.00 0.00 66.41 63.68 3a1p h THR 77 Cb 1.24 0.89 -0.09 0.00 -1.73 0.00 0.00 68.15 68.45 3a1p h THR 77 CO 0.66 0.38 0.04 -0.13 -0.25 0.00 0.00 175.52 176.23 3a1p s ARG 78 N -4.96 4.25 -0.26 4.72 0.52 -1.26 -4.87 118.95 117.09 3a1p s ARG 78 Ca -0.10 0.57 0.13 0.00 -0.52 0.00 0.00 55.73 55.81 3a1p s ARG 78 Cb 0.14 -3.54 0.68 0.00 0.52 0.00 0.00 34.95 32.75 3a1p s ARG 78 CO 0.83 -0.13 1.65 2.41 0.02 0.00 0.00 175.30 180.07 3a1p n THR 79 N 4.42 2.67 -1.66 0.02 -1.04 -1.26 -4.99 114.28 112.44 3a1p n THR 79 Ca -0.03 -1.77 -0.47 0.00 -2.04 0.00 0.00 64.05 59.75 3a1p n THR 79 Cb 0.50 -0.31 -0.04 0.00 -1.82 0.00 0.00 70.33 68.67 3a1p n THR 79 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3a1p n TYR 80 N -0.18 2.15 -2.96 -1.42 9.36 -1.26 -4.90 117.16 117.95 3a1p n TYR 80 Ca 0.31 0.34 -0.42 0.00 3.32 0.00 0.00 57.90 61.45 3a1p n TYR 80 Cb 1.16 -2.50 -0.05 0.00 -0.63 0.00 0.00 39.34 37.32 3a1p n TYR 80 CO 0.00 0.00 0.00 1.03 0.22 0.00 0.00 176.86 178.11 3a1p s ARG 81 N 0.68 3.87 0.70 2.98 0.52 -1.26 -5.02 118.95 121.43 3a1p s ARG 81 Ca 0.78 0.46 -0.13 0.00 -0.52 0.00 0.00 55.73 56.32 3a1p s ARG 81 Cb -0.71 -3.76 0.02 0.00 0.52 0.00 0.00 34.95 31.02 3a1p s ARG 81 CO 0.41 -0.74 1.11 0.20 0.02 0.00 0.00 175.30 176.29 3a1p s GLY 82 N 1.71 1.98 -0.09 -3.53 0.00 -1.26 -4.96 107.32 101.17 3a1p s GLY 82 Ca 0.32 0.45 -0.30 0.00 0.00 0.00 0.00 44.72 45.19 3a1p s GLY 82 CO 0.14 0.80 1.12 0.30 0.00 0.00 0.00 173.10 175.46 3a1p s HIS 83 N -2.54 3.31 -0.30 1.90 0.09 -1.26 -2.89 115.29 113.60 3a1p s HIS 83 Ca 0.65 1.37 0.00 0.00 -0.00 0.00 0.00 55.06 57.08 3a1p s HIS 83 Cb -0.19 -3.33 0.00 0.00 -0.00 0.00 0.00 32.58 29.06 3a1p s HIS 83 CO 0.47 -0.86 0.00 0.41 -0.00 0.00 0.00 174.74 174.76 3a1p n GLY 84 N 3.27 0.55 0.42 -2.22 0.00 -1.26 -4.92 105.19 101.02 3a1p n GLY 84 Ca 0.10 -0.91 0.32 0.00 0.00 0.00 0.00 46.02 45.53 3a1p n GLY 84 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3a1p h LYS 85 N 0.00 0.16 0.00 1.61 3.64 -1.91 0.41 116.57 120.48 3a1p h LYS 85 Ca -0.06 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 3a1p h LYS 85 Cb 0.34 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 3a1p h LYS 85 CO 0.09 0.11 0.00 -0.85 -2.27 0.00 0.00 179.45 176.52 3a1p n GLU 86 N -4.78 0.17 -0.03 1.90 0.28 -1.26 -1.88 120.64 115.04 3a1p n GLU 86 Ca 0.34 0.46 0.13 0.00 -0.16 0.00 0.00 57.16 57.93 3a1p n GLU 86 Cb 1.26 -1.87 0.39 0.00 1.43 0.00 0.00 31.44 32.65 3a1p n GLU 86 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3a1p n ALA 87 N -1.76 2.53 -1.76 -1.84 0.00 0.13 -4.92 120.51 112.89 3a1p n ALA 87 Ca 0.01 -0.55 -0.37 0.00 0.00 0.00 0.00 53.44 52.54 3a1p n ALA 87 Cb 0.19 -1.06 0.02 0.00 0.00 0.00 0.00 19.45 18.59 3a1p n ALA 87 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3a1p s LYS 88 N -1.92 3.35 -0.13 0.00 1.02 -0.79 -5.02 119.74 116.25 3a1p s LYS 88 Ca 0.35 1.89 -0.04 0.00 0.02 0.00 0.00 55.97 58.19 3a1p s LYS 88 Cb 0.20 -2.20 -0.03 0.00 -0.52 0.00 0.00 37.83 35.27 3a1p s LYS 88 CO 0.31 -0.92 0.01 0.00 -0.92 0.00 0.00 175.35 173.83 3a1p s ALA 89 N -1.51 3.24 0.65 5.17 0.00 -1.26 -5.09 121.76 122.95 3a1p s ALA 89 Ca 0.70 -0.79 -0.15 0.00 0.00 0.00 0.00 51.96 51.72 3a1p s ALA 89 Cb -0.32 -1.62 -0.00 0.00 0.00 0.00 0.00 23.12 21.18 3a1p s ALA 89 CO 0.37 0.37 1.11 0.95 0.00 0.00 0.00 175.76 178.57 3a1p s THR 90 N -0.20 3.22 0.38 0.00 -4.23 -1.26 -4.98 115.64 108.58 3a1p s THR 90 Ca 0.05 0.58 -0.26 0.00 -1.18 0.00 0.00 61.69 60.89 3a1p s THR 90 Cb -0.12 -3.11 -0.09 0.00 1.34 0.00 0.00 72.50 70.52 3a1p s THR 90 CO 0.02 -0.34 1.15 -0.54 -0.54 0.00 0.00 174.62 174.37 3a1p s LYS 91 N -4.04 4.16 -0.15 3.99 -0.14 -1.26 -4.88 119.74 117.42 3a1p s LYS 91 Ca 0.67 1.80 -0.40 0.00 -1.36 0.00 0.00 55.97 56.68 3a1p s LYS 91 Cb -0.21 -2.74 -0.17 0.00 -1.68 0.00 0.00 37.83 33.03 3a1p s LYS 91 CO 0.41 -0.22 1.47 1.17 -0.76 0.00 0.00 175.35 177.42 3a1p n LYS 92 N 0.23 0.77 0.00 1.68 4.81 -1.26 -5.35 118.16 119.04 3a1p n LYS 92 Ca 0.03 0.28 0.14 0.00 -0.87 0.00 0.00 58.31 57.90 3a1p n LYS 92 Cb 0.47 -1.89 0.54 0.00 0.02 0.00 0.00 35.03 34.16 3a1p n LYS 92 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74