#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 -0.50 -0.10 3.52 -0.71 -1.26 -5.03 117.98 113.90 3a1p s PHE 10 Ca 0.00 0.54 0.03 0.00 -1.04 0.00 0.00 56.93 56.46 3a1p s PHE 10 Cb 0.00 0.50 -0.01 0.00 -1.21 0.00 0.00 43.02 42.31 3a1p s PHE 10 CO 0.00 -0.66 -0.21 0.08 -1.34 0.00 0.00 175.22 173.09 3a1p s VAL 11 N -2.66 2.35 -0.12 -2.49 1.01 -1.26 -0.22 120.40 117.01 3a1p s VAL 11 Ca -0.01 -0.92 -0.30 0.00 0.00 0.00 0.00 61.98 60.74 3a1p s VAL 11 Cb -0.01 -1.92 -0.08 0.00 0.00 0.00 0.00 36.38 34.38 3a1p s VAL 11 CO -0.05 0.55 2.10 -0.67 0.00 0.00 0.00 175.10 177.03 3a1p n ASP 12 N 3.43 3.55 -0.23 3.32 2.03 -1.26 -4.83 116.55 122.56 3a1p n ASP 12 Ca -0.19 0.55 0.01 0.00 0.52 0.00 0.00 54.79 55.68 3a1p n ASP 12 Cb 0.53 -1.51 0.08 0.00 -0.72 0.00 0.00 41.12 39.50 3a1p n ASP 12 CO 0.00 0.00 0.00 0.44 -1.92 0.00 0.00 177.20 175.72 3a1p h ASP 13 N 12.65 -0.56 -0.42 1.67 3.32 -1.98 0.34 116.42 131.43 3a1p h ASP 13 Ca -0.44 0.19 0.08 0.00 0.02 0.00 0.00 57.03 56.89 3a1p h ASP 13 Cb 1.25 0.39 -0.08 0.00 0.22 0.00 0.00 39.33 41.11 3a1p h ASP 13 CO 0.96 -0.21 -0.08 -0.74 -1.72 0.00 0.00 179.24 177.45 3a1p h HIS 14 N 0.02 -0.17 -0.37 4.55 2.76 -1.99 0.46 115.15 120.40 3a1p h HIS 14 Ca 0.33 0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.50 3a1p h HIS 14 Cb 0.51 0.14 -0.02 0.00 1.55 0.00 0.00 27.41 29.60 3a1p h HIS 14 CO -0.51 -0.16 0.10 1.25 -1.30 0.00 0.00 177.93 177.31 3a1p h LEU 15 N 0.03 0.56 -0.44 0.26 5.85 -1.50 -1.96 115.31 118.10 3a1p h LEU 15 Ca 0.21 -0.22 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 3a1p h LEU 15 Cb 0.31 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 3a1p h LEU 15 CO -0.41 0.64 0.23 0.25 -0.34 0.00 0.00 178.44 178.80 3a1p h LEU 16 N 0.45 0.57 -0.42 2.25 5.85 -0.23 -0.85 115.31 122.93 3a1p h LEU 16 Ca 0.12 -0.11 0.08 0.00 0.84 0.00 0.00 57.88 58.81 3a1p h LEU 16 Cb 0.29 -0.14 -0.07 0.00 0.37 0.00 0.00 40.66 41.11 3a1p h LEU 16 CO -0.00 0.51 -0.00 -0.08 -0.34 0.00 0.00 178.44 178.53 3a1p h GLU 17 N 0.58 0.10 -0.42 1.25 4.81 0.04 0.31 114.58 121.25 3a1p h GLU 17 Ca 0.15 -0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.40 3a1p h GLU 17 Cb 0.08 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.41 3a1p h GLU 17 CO -0.02 0.07 0.24 -0.22 -0.73 0.00 0.00 179.01 178.34 3a1p h LYS 18 N 0.11 0.46 -0.40 1.92 1.63 -0.86 0.22 116.57 119.64 3a1p h LYS 18 Ca 0.21 -0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 59.98 3a1p h LYS 18 Cb 0.30 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.80 3a1p h LYS 18 CO -0.35 0.31 0.24 0.28 -3.45 0.00 0.00 179.45 176.48 3a1p h VAL 19 N 0.48 1.13 -0.54 2.00 2.07 -0.05 -1.41 116.25 119.92 3a1p h VAL 19 Ca 0.17 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.37 3a1p h VAL 19 Cb 0.03 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.40 3a1p h VAL 19 CO -0.09 0.13 0.29 -0.07 0.02 0.00 0.00 177.57 177.86 3a1p h LEU 20 N 0.52 0.68 -0.54 2.57 3.38 -0.06 -0.90 115.31 120.96 3a1p h LEU 20 Ca 0.14 -0.10 0.07 0.00 0.09 0.00 0.00 57.88 58.08 3a1p h LEU 20 Cb 0.01 -0.17 -0.06 0.00 0.09 0.00 0.00 40.66 40.53 3a1p h LEU 20 CO -0.03 0.58 0.22 -0.08 0.09 0.00 0.00 178.44 179.22 3a1p h GLU 21 N 0.73 0.41 -0.43 1.13 4.81 -0.63 -1.71 114.58 118.89 3a1p h GLU 21 Ca 0.19 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.35 3a1p h GLU 21 Cb 0.05 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 3a1p h GLU 21 CO -0.03 0.27 0.10 -0.07 -0.73 0.00 0.00 179.01 178.55 3a1p h LEU 22 N 0.42 0.66 -1.60 1.64 3.38 -0.84 -2.87 115.31 116.10 3a1p h LEU 22 Ca 0.26 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3a1p h LEU 22 Cb 0.25 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 3a1p h LEU 22 CO -0.23 0.73 0.27 0.78 0.09 0.00 0.00 178.44 180.07 3a1p h ASN 23 N 0.56 0.46 0.21 -0.43 2.35 -0.67 0.17 115.58 118.24 3a1p h ASN 23 Ca 0.13 -0.01 -0.13 0.00 -0.55 0.00 0.00 56.30 55.74 3a1p h ASN 23 Cb 0.33 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 3a1p h ASN 23 CO 0.00 0.34 -0.50 0.00 -1.65 0.00 0.00 177.43 175.62 3a1p h ALA 24 N 1.75 0.91 0.00 -0.83 0.00 -1.13 -3.04 119.26 116.92 3a1p h ALA 24 Ca 0.15 -0.48 -0.09 0.00 0.00 0.00 0.00 54.91 54.49 3a1p h ALA 24 Cb -0.06 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3a1p h ALA 24 CO -0.03 0.66 -0.76 0.87 0.00 0.00 0.00 179.25 179.99 3a1p h LYS 25 N 0.26 0.00 0.00 0.00 1.57 -1.15 -3.47 116.57 113.78 3a1p h LYS 25 Ca 0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3a1p h LYS 25 Cb 0.98 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.29 3a1p h LYS 25 CO 0.08 0.30 0.00 0.41 -0.57 0.00 0.00 179.45 179.67 3a1p n GLY 26 N 1.25 0.58 3.91 3.86 0.00 0.53 -5.04 105.19 110.28 3a1p n GLY 26 Ca -0.01 -0.26 -0.27 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.62 3.57 -0.20 1.61 0.41 -0.91 -5.01 118.70 117.55 3a1p s GLU 27 Ca 0.00 0.12 -0.00 0.00 -0.41 0.00 0.00 54.97 54.68 3a1p s GLU 27 Cb 0.00 -2.45 0.05 0.00 -1.78 0.00 0.00 34.13 29.95 3a1p s GLU 27 CO 0.00 -0.09 -0.04 0.15 -0.49 0.00 0.00 175.26 174.79 3a1p s LYS 28 N -4.47 1.42 0.02 1.61 -0.14 -1.26 -4.55 119.74 112.36 3a1p s LYS 28 Ca 0.46 -0.70 0.02 0.00 -1.36 0.00 0.00 55.97 54.39 3a1p s LYS 28 Cb -0.10 -2.28 -0.01 0.00 -1.68 0.00 0.00 37.83 33.76 3a1p s LYS 28 CO 0.41 -0.53 -0.07 0.50 -0.76 0.00 0.00 175.35 174.90 3a1p s ARG 29 N 1.56 0.48 0.17 1.68 3.52 -1.26 -5.09 118.95 120.02 3a1p s ARG 29 Ca -0.02 -0.46 -0.31 0.00 -0.13 0.00 0.00 55.73 54.80 3a1p s ARG 29 Cb -0.17 -0.36 -0.10 0.00 -1.56 0.00 0.00 34.95 32.76 3a1p s ARG 29 CO -0.07 0.09 1.54 -1.17 -0.81 0.00 0.00 175.30 174.88 3a1p s LEU 30 N -0.81 4.37 -0.20 -0.88 2.96 -1.26 -4.55 118.68 118.31 3a1p s LEU 30 Ca -0.04 2.61 -0.02 0.00 -0.22 0.00 0.00 54.13 56.46 3a1p s LEU 30 Cb -0.06 -3.60 -0.00 0.00 0.50 0.00 0.00 46.19 43.03 3a1p s LEU 30 CO 0.00 -0.80 -0.09 -0.63 -1.32 0.00 0.00 176.35 173.51 3a1p s ILE 31 N 0.98 3.06 0.08 6.68 1.01 -0.65 -5.00 121.20 127.36 3a1p s ILE 31 Ca 0.68 -0.61 -0.20 0.00 0.00 0.00 0.00 60.65 60.53 3a1p s ILE 31 Cb -0.43 -2.36 -0.07 0.00 0.01 0.00 0.00 42.46 39.61 3a1p s ILE 31 CO 0.33 0.46 0.59 -0.54 0.00 0.00 0.00 174.94 175.78 3a1p s LYS 32 N 1.26 4.23 -0.03 2.79 1.02 -1.26 -0.54 119.74 127.22 3a1p s LYS 32 Ca 0.03 0.77 -0.15 0.00 0.02 0.00 0.00 55.97 56.64 3a1p s LYS 32 Cb -0.14 -3.24 0.03 0.00 -0.52 0.00 0.00 37.83 33.95 3a1p s LYS 32 CO -0.04 0.63 0.33 -0.08 -0.92 0.00 0.00 175.35 175.27 3a1p s THR 33 N -1.09 0.05 -1.01 2.17 -1.32 -0.55 -4.92 115.64 108.96 3a1p s THR 33 Ca 0.30 -0.38 0.12 0.00 -1.21 0.00 0.00 61.69 60.52 3a1p s THR 33 Cb -0.20 -0.61 0.36 0.00 -1.51 0.00 0.00 72.50 70.53 3a1p s THR 33 CO 0.20 -0.21 1.30 0.79 -2.21 0.00 0.00 174.62 174.48 3a1p n TRP 34 N 1.50 0.55 -3.24 9.09 8.01 -1.26 -1.73 117.44 130.36 3a1p n TRP 34 Ca -0.20 -0.52 -0.46 0.00 -1.31 0.00 0.00 57.50 55.02 3a1p n TRP 34 Cb 0.56 -0.04 -0.01 0.00 -2.01 0.00 0.00 31.31 29.81 3a1p n TRP 34 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.69 177.13 3a1p s SER 35 N -1.03 7.00 0.43 -0.99 0.15 -1.26 -4.85 113.70 113.15 3a1p s SER 35 Ca 0.27 -3.00 0.23 0.00 0.70 0.00 0.00 55.95 54.15 3a1p s SER 35 Cb 0.15 -2.26 0.91 0.00 -1.71 0.00 0.00 66.02 63.11 3a1p s SER 35 CO 0.17 -0.54 1.83 0.03 1.20 0.00 0.00 173.24 175.93 3a1p h ARG 36 N 7.41 0.00 -0.03 5.44 3.08 -1.89 -3.22 114.38 125.17 3a1p h ARG 36 Ca 0.17 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 60.01 3a1p h ARG 36 Cb 0.96 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.00 3a1p h ARG 36 CO 0.95 0.25 -0.85 0.00 -1.07 0.00 0.00 179.97 179.25 3a1p h ARG 37 N 0.00 0.36 -6.51 0.04 2.47 -1.97 -1.77 114.38 107.01 3a1p h ARG 37 Ca -0.00 -0.36 -0.60 0.00 -1.26 0.00 0.00 59.98 57.76 3a1p h ARG 37 Cb 0.74 0.09 0.12 0.00 -1.65 0.00 0.00 29.97 29.27 3a1p h ARG 37 CO 0.03 1.03 0.10 -1.13 0.56 0.00 0.00 179.97 180.56 3a1p n SER 38 N -3.76 1.16 -4.84 7.04 3.41 -1.22 -4.68 113.62 110.73 3a1p n SER 38 Ca -0.05 1.13 -0.35 0.00 -0.26 0.00 0.00 58.87 59.33 3a1p n SER 38 Cb 0.78 -1.29 -0.06 0.00 -0.26 0.00 0.00 64.21 63.38 3a1p n SER 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3a1p s THR 39 N -1.14 4.78 -0.03 6.66 2.01 0.69 -2.23 115.64 126.39 3a1p s THR 39 Ca 0.60 0.93 -0.30 0.00 0.31 0.00 0.00 61.69 63.23 3a1p s THR 39 Cb -0.66 -3.76 -0.03 0.00 0.01 0.00 0.00 72.50 68.07 3a1p s THR 39 CO 0.59 0.21 0.99 -0.63 -0.69 0.00 0.00 174.62 175.09 3a1p s ILE 40 N -1.51 4.83 0.15 1.82 1.01 0.19 -4.62 121.20 123.08 3a1p s ILE 40 Ca 0.40 2.04 0.09 0.00 0.00 0.00 0.00 60.65 63.18 3a1p s ILE 40 Cb -0.15 -4.31 -0.04 0.00 0.01 0.00 0.00 42.46 37.97 3a1p s ILE 40 CO 0.20 0.12 -0.13 0.68 0.00 0.00 0.00 174.94 175.80 3a1p s VAL 41 N 1.27 3.04 0.52 2.92 -7.23 -1.26 -1.51 120.40 118.16 3a1p s VAL 41 Ca 0.51 -1.59 0.43 0.00 -1.81 0.00 0.00 61.98 59.51 3a1p s VAL 41 Cb -0.20 -2.46 0.64 0.00 0.56 0.00 0.00 36.38 34.91 3a1p s VAL 41 CO 0.25 -0.02 1.62 -0.65 -0.31 0.00 0.00 175.10 175.99 3a1p h PRO 42 N 3.26 0.02 0.00 4.82 0.11 -1.97 0.32 132.00 138.56 3a1p h PRO 42 Ca -0.48 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3a1p h PRO 42 Cb 1.19 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3a1p h PRO 42 CO 0.51 0.01 0.00 0.93 -0.21 0.00 0.00 178.00 179.24 3a1p h GLU 43 N 0.02 0.00 -0.00 1.05 3.07 -2.01 -2.41 114.58 114.30 3a1p h GLU 43 Ca 0.86 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.72 3a1p h GLU 43 Cb 3.23 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 31.14 3a1p h GLU 43 CO -0.14 0.00 -0.34 -1.33 -1.40 0.00 0.00 179.01 175.79 3a1p n MET 44 N -2.74 0.39 -1.94 2.33 2.81 0.11 -4.91 117.12 113.18 3a1p n MET 44 Ca -0.00 -0.21 -0.42 0.00 -1.81 0.00 0.00 57.70 55.25 3a1p n MET 44 Cb 0.17 -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 -2.76 2.99 0.00 2.03 1.01 -0.91 -1.93 120.40 120.83 3a1p s VAL 45 Ca 0.18 0.49 0.00 0.00 0.00 0.00 0.00 61.98 62.65 3a1p s VAL 45 Cb 0.18 -3.32 0.00 0.00 0.00 0.00 0.00 36.38 33.25 3a1p s VAL 45 CO 0.60 0.00 0.00 0.61 0.00 0.00 0.00 175.10 176.31 3a1p n GLY 46 N 3.95 0.54 3.96 4.51 0.00 -0.30 -5.02 105.19 112.82 3a1p n GLY 46 Ca 0.15 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.25 3.19 -0.31 1.61 4.02 -0.81 -4.87 115.29 115.87 3a1p s HIS 47 Ca 0.00 0.17 -0.01 0.00 1.02 0.00 0.00 55.06 56.24 3a1p s HIS 47 Cb 0.00 -2.30 0.06 0.00 -1.02 0.00 0.00 32.58 29.32 3a1p s HIS 47 CO 0.00 -0.35 0.02 0.99 1.02 0.00 0.00 174.74 176.42 3a1p s THR 48 N -2.52 2.87 -0.18 1.30 2.01 -1.26 -1.62 115.64 116.24 3a1p s THR 48 Ca 0.48 -1.59 -0.04 0.00 0.31 0.00 0.00 61.69 60.85 3a1p s THR 48 Cb -0.10 -2.74 -0.02 0.00 0.01 0.00 0.00 72.50 69.65 3a1p s THR 48 CO 0.37 -0.22 -0.02 -0.63 -0.69 0.00 0.00 174.62 173.43 3a1p s ILE 49 N 1.19 3.88 -0.52 1.82 1.01 -0.52 -1.64 121.20 126.42 3a1p s ILE 49 Ca -0.03 -0.35 -0.19 0.00 0.00 0.00 0.00 60.65 60.08 3a1p s ILE 49 Cb -0.20 -2.72 0.07 0.00 0.01 0.00 0.00 42.46 39.61 3a1p s ILE 49 CO -0.03 0.46 0.63 0.00 0.00 0.00 0.00 174.94 176.01 3a1p s ALA 50 N 0.69 3.40 -0.10 9.38 0.00 0.30 0.66 121.76 136.09 3a1p s ALA 50 Ca -0.01 -1.85 -0.16 0.00 0.00 0.00 0.00 51.96 49.94 3a1p s ALA 50 Cb -0.14 -3.37 -0.05 0.00 0.00 0.00 0.00 23.12 19.56 3a1p s ALA 50 CO 0.02 -2.06 0.40 0.08 0.00 0.00 0.00 175.76 174.20 3a1p s VAL 51 N 2.60 5.18 0.22 0.00 1.01 -0.08 -1.48 120.40 127.85 3a1p s VAL 51 Ca 0.14 0.80 -0.30 0.00 0.00 0.00 0.00 61.98 62.62 3a1p s VAL 51 Cb -0.20 -3.73 -0.09 0.00 0.00 0.00 0.00 36.38 32.36 3a1p s VAL 51 CO 0.11 0.42 1.17 -0.47 0.00 0.00 0.00 175.10 176.32 3a1p s TYR 52 N 0.10 3.47 -0.34 5.22 5.04 -0.71 0.69 117.35 130.83 3a1p s TYR 52 Ca 0.23 1.52 0.09 0.00 -2.44 0.00 0.00 57.07 56.47 3a1p s TYR 52 Cb -0.15 -3.39 0.23 0.00 0.35 0.00 0.00 41.96 39.00 3a1p s TYR 52 CO 0.09 -0.99 1.17 0.27 -1.34 0.00 0.00 175.55 174.75 3a1p n ASN 53 N 2.02 2.64 0.00 4.32 0.23 -0.00 -4.81 115.26 119.66 3a1p n ASN 53 Ca 0.02 -2.34 0.00 0.00 -0.53 0.00 0.00 54.58 51.73 3a1p n ASN 53 Cb 0.45 -0.23 0.00 0.00 -2.08 0.00 0.00 39.78 37.92 3a1p n ASN 53 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3a1p n GLY 54 N -0.35 2.84 0.00 4.83 0.00 -1.26 -4.76 105.19 106.49 3a1p n GLY 54 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -1.01 0.27 -4.16 1.61 4.81 -1.26 -5.12 118.16 113.30 3a1p n LYS 55 Ca 0.00 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.34 3a1p n LYS 55 Cb 0.00 -0.57 -0.10 0.00 0.02 0.00 0.00 35.03 34.38 3a1p n LYS 55 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 3a1p s GLN 56 N -1.15 0.81 -0.32 1.64 -0.21 -1.26 -5.12 119.66 114.05 3a1p s GLN 56 Ca 0.00 -1.33 -0.15 0.00 0.02 0.00 0.00 55.36 53.90 3a1p s GLN 56 Cb 0.00 -0.10 -0.02 0.00 1.00 0.00 0.00 33.01 33.89 3a1p s GLN 56 CO 0.00 -0.05 0.38 -1.01 -2.12 0.00 0.00 175.29 172.49 3a1p s HIS 57 N -3.71 3.21 -0.32 0.91 3.76 -1.26 -0.82 115.29 117.07 3a1p s HIS 57 Ca 0.12 0.12 -0.17 0.00 -0.15 0.00 0.00 55.06 54.98 3a1p s HIS 57 Cb 0.06 -2.67 -0.01 0.00 1.11 0.00 0.00 32.58 31.06 3a1p s HIS 57 CO -0.05 -0.39 0.47 0.08 -0.85 0.00 0.00 174.74 174.01 3a1p s VAL 58 N 2.08 5.07 0.31 -0.90 1.01 0.22 -4.72 120.40 123.46 3a1p s VAL 58 Ca 0.13 0.46 -0.29 0.00 0.00 0.00 0.00 61.98 62.28 3a1p s VAL 58 Cb -0.16 -3.88 -0.10 0.00 0.00 0.00 0.00 36.38 32.24 3a1p s VAL 58 CO 0.11 -0.08 1.32 -2.16 0.00 0.00 0.00 175.10 174.29 3a1p s PRO 59 N 2.28 4.36 -0.11 2.72 0.04 -1.26 -0.90 135.00 142.14 3a1p s PRO 59 Ca 0.18 2.19 -0.00 0.00 0.04 0.00 0.00 61.00 63.41 3a1p s PRO 59 Cb -0.16 -3.09 0.02 0.00 0.04 0.00 0.00 34.50 31.32 3a1p s PRO 59 CO 0.12 -0.21 -0.08 0.08 0.04 0.00 0.00 177.00 176.95 3a1p s VAL 60 N -0.87 1.02 -0.54 -0.36 1.01 0.21 -4.93 120.40 115.94 3a1p s VAL 60 Ca 0.51 -0.29 -0.24 0.00 0.00 0.00 0.00 61.98 61.95 3a1p s VAL 60 Cb -0.39 -1.03 0.04 0.00 0.00 0.00 0.00 36.38 34.99 3a1p s VAL 60 CO 0.50 0.36 0.94 -0.47 0.00 0.00 0.00 175.10 176.43 3a1p s TYR 61 N 1.63 2.81 0.05 5.22 5.04 -1.26 -1.44 117.35 129.41 3a1p s TYR 61 Ca 0.03 0.05 -0.31 0.00 -2.44 0.00 0.00 57.07 54.41 3a1p s TYR 61 Cb -0.13 -4.05 -0.08 0.00 0.35 0.00 0.00 41.96 38.05 3a1p s TYR 61 CO -0.07 -1.31 1.62 0.42 -1.34 0.00 0.00 175.55 174.87 3a1p s ILE 62 N 3.91 3.16 0.34 3.14 -1.09 -0.64 -4.94 121.20 125.08 3a1p s ILE 62 Ca 0.31 0.58 0.09 0.00 -2.23 0.00 0.00 60.65 59.40 3a1p s ILE 62 Cb -0.12 -3.37 -0.06 0.00 -1.58 0.00 0.00 42.46 37.33 3a1p s ILE 62 CO 0.20 -0.00 -0.02 0.42 -1.23 0.00 0.00 174.94 174.31 3a1p s THR 63 N 2.68 2.52 0.25 2.92 -4.23 -1.26 -1.16 115.64 117.36 3a1p s THR 63 Ca 0.73 -2.05 -0.03 0.00 -1.18 0.00 0.00 61.69 59.16 3a1p s THR 63 Cb -0.38 -2.75 0.22 0.00 1.34 0.00 0.00 72.50 70.93 3a1p s THR 63 CO 0.31 -0.20 1.73 -0.33 -0.54 0.00 0.00 174.62 175.59 3a1p h GLU 64 N 1.88 0.46 -0.41 3.99 4.39 -1.97 -1.06 114.58 121.85 3a1p h GLU 64 Ca -0.43 -0.03 0.09 0.00 0.34 0.00 0.00 59.36 59.34 3a1p h GLU 64 Cb 1.25 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.78 3a1p h GLU 64 CO 0.68 0.30 0.29 -0.91 -1.16 0.00 0.00 179.01 178.20 3a1p h ASN 65 N 0.47 0.11 1.29 1.42 2.35 -2.01 -1.51 115.58 117.71 3a1p h ASN 65 Ca 0.43 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.18 3a1p h ASN 65 Cb 0.65 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 39.00 3a1p h ASN 65 CO -0.40 0.07 0.00 0.24 -1.65 0.00 0.00 177.43 175.69 3a1p h MET 66 N 0.13 0.00 -6.54 0.81 2.86 -1.59 -3.45 114.93 107.14 3a1p h MET 66 Ca 0.19 0.00 -0.57 0.00 -2.06 0.00 0.00 59.70 57.26 3a1p h MET 66 Cb 0.59 0.00 0.06 0.00 0.06 0.00 0.00 31.60 32.31 3a1p h MET 66 CO -0.02 0.00 0.81 0.28 1.06 0.00 0.00 176.91 179.03 3a1p n VAL 67 N -2.86 0.13 0.00 -2.22 0.31 -0.57 -1.35 118.33 111.77 3a1p n VAL 67 Ca 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 64.34 64.32 3a1p n VAL 67 Cb 0.37 -1.59 0.00 0.00 -0.91 0.00 0.00 33.84 31.70 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 3.31 2.73 3.97 2.92 0.00 -0.57 -5.00 105.19 112.55 3a1p n GLY 68 Ca 0.16 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.97 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 -2.73 2.93 0.10 1.61 3.76 -0.46 -4.76 115.29 115.75 3a1p s HIS 69 Ca 0.00 0.04 -0.16 0.00 -0.15 0.00 0.00 55.06 54.79 3a1p s HIS 69 Cb 0.00 -2.68 -0.07 0.00 1.11 0.00 0.00 32.58 30.95 3a1p s HIS 69 CO 0.00 -0.78 0.54 0.15 -0.85 0.00 0.00 174.74 173.80 3a1p s LYS 70 N -4.73 4.06 0.44 1.40 -0.14 -1.26 -0.64 119.74 118.87 3a1p s LYS 70 Ca 0.56 0.58 0.13 0.00 -1.36 0.00 0.00 55.97 55.88 3a1p s LYS 70 Cb -0.10 -3.09 1.01 0.00 -1.68 0.00 0.00 37.83 33.97 3a1p s LYS 70 CO 0.38 0.57 2.01 -0.07 -0.76 0.00 0.00 175.35 177.49 3a1p h LEU 71 N 4.09 0.36 -2.42 3.17 3.38 -1.45 -1.83 115.31 120.61 3a1p h LEU 71 Ca -0.49 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.48 3a1p h LEU 71 Cb 1.20 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 3a1p h LEU 71 CO 0.64 0.23 -0.01 1.23 0.09 0.00 0.00 178.44 180.62 3a1p h GLY 72 N 0.40 0.00 2.00 0.83 0.00 -1.61 -1.88 103.07 102.81 3a1p h GLY 72 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.55 3a1p h GLY 72 CO -0.06 0.00 0.00 1.18 0.00 0.00 0.00 176.54 177.66 3a1p n GLU 73 N -3.84 0.15 -0.03 4.80 1.02 -0.69 -2.41 120.64 119.63 3a1p n GLU 73 Ca -0.03 0.54 0.02 0.00 -0.02 0.00 0.00 57.16 57.67 3a1p n GLU 73 Cb 0.10 -1.88 0.04 0.00 -0.02 0.00 0.00 31.44 29.67 3a1p n GLU 73 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3a1p n PHE 74 N -2.18 0.09 -3.61 -0.32 3.01 -0.71 -4.82 117.46 108.93 3a1p n PHE 74 Ca 0.00 -0.29 -0.27 0.00 1.01 0.00 0.00 57.45 57.90 3a1p n PHE 74 Cb 0.11 -0.02 -0.11 0.00 -0.01 0.00 0.00 39.48 39.45 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 -0.00 3.20 -1.96 4.37 0.00 -1.01 -4.91 120.51 120.19 3a1p n ALA 75 Ca 0.03 -3.94 -0.28 0.00 0.00 0.00 0.00 53.44 49.25 3a1p n ALA 75 Cb 0.22 -0.90 0.05 0.00 0.00 0.00 0.00 19.45 18.83 3a1p n ALA 75 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3a1p s PRO 76 N -0.98 2.61 0.63 0.00 0.04 -1.26 -4.66 135.00 131.38 3a1p s PRO 76 Ca 0.30 0.12 -0.12 0.00 0.04 0.00 0.00 61.00 61.34 3a1p s PRO 76 Cb 0.02 -2.12 -0.03 0.00 0.04 0.00 0.00 34.50 32.41 3a1p s PRO 76 CO -0.16 -1.05 1.04 0.99 0.04 0.00 0.00 177.00 177.85 3a1p s THR 77 N -3.25 4.38 -0.39 1.26 2.01 -1.26 -4.90 115.64 113.49 3a1p s THR 77 Ca 0.58 0.85 0.06 0.00 0.31 0.00 0.00 61.69 63.49 3a1p s THR 77 Cb -0.11 -3.65 0.51 0.00 0.01 0.00 0.00 72.50 69.27 3a1p s THR 77 CO 0.48 -0.93 1.52 0.54 -0.69 0.00 0.00 174.62 175.54 3a1p n ARG 78 N -2.64 2.71 0.23 4.92 1.74 -1.26 -4.62 116.66 117.74 3a1p n ARG 78 Ca 0.07 -2.14 -0.15 0.00 -0.77 0.00 0.00 57.85 54.86 3a1p n ARG 78 Cb 0.54 -1.92 -0.08 0.00 -1.02 0.00 0.00 32.46 29.98 3a1p n ARG 78 CO 0.00 0.00 0.00 1.15 -1.52 0.00 0.00 177.63 177.26 3a1p h THR 79 N 1.64 0.37 -3.48 0.55 2.02 -2.01 -3.44 112.91 108.57 3a1p h THR 79 Ca 0.24 0.00 -0.53 0.00 0.77 0.00 0.00 66.41 66.89 3a1p h THR 79 Cb 1.95 0.37 -0.03 0.00 -1.74 0.00 0.00 68.15 68.70 3a1p h THR 79 CO 0.58 0.00 0.22 -0.72 0.37 0.00 0.00 175.52 175.97 3a1p s TYR 80 N -6.04 3.78 -0.29 3.16 -0.85 -1.26 -5.04 117.35 110.80 3a1p s TYR 80 Ca -0.17 1.58 -0.09 0.00 -0.52 0.00 0.00 57.07 57.88 3a1p s TYR 80 Cb 0.06 -2.88 -0.01 0.00 0.38 0.00 0.00 41.96 39.50 3a1p s TYR 80 CO 0.63 0.28 0.13 1.03 -1.52 0.00 0.00 175.55 176.10 3a1p s ARG 81 N -0.15 3.43 -0.03 -3.49 1.81 -1.26 -5.09 118.95 114.17 3a1p s ARG 81 Ca 0.41 -0.65 -0.16 0.00 -1.72 0.00 0.00 55.73 53.61 3a1p s ARG 81 Cb -0.22 -3.49 -0.05 0.00 -0.45 0.00 0.00 34.95 30.74 3a1p s ARG 81 CO 0.25 -0.35 0.44 0.20 -0.68 0.00 0.00 175.30 175.17 3a1p s GLY 82 N 1.61 2.47 0.53 -3.53 0.00 -1.26 -5.05 107.32 102.10 3a1p s GLY 82 Ca 0.05 -0.19 -0.22 0.00 0.00 0.00 0.00 44.72 44.36 3a1p s GLY 82 CO 0.06 0.36 1.36 0.30 0.00 0.00 0.00 173.10 175.18 3a1p s HIS 83 N -0.57 2.32 -1.64 1.90 0.09 -1.26 -1.94 115.29 114.19 3a1p s HIS 83 Ca 0.25 1.37 0.00 0.00 -0.00 0.00 0.00 55.06 56.67 3a1p s HIS 83 Cb -0.16 -3.80 0.00 0.00 -0.00 0.00 0.00 32.58 28.62 3a1p s HIS 83 CO 0.13 -2.86 0.00 0.41 -0.00 0.00 0.00 174.74 172.42 3a1p n GLY 84 N 0.70 0.71 0.37 -2.22 0.00 -1.26 -4.85 105.19 98.64 3a1p n GLY 84 Ca 0.10 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.23 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 0.69 0.00 1.61 3.64 -1.81 -0.81 116.57 119.90 3a1p h LYS 85 Ca -0.37 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 3a1p h LYS 85 Cb 1.18 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.85 3a1p h LYS 85 CO 0.49 0.46 0.00 -0.85 -2.27 0.00 0.00 179.45 177.28 3a1p n GLU 86 N -4.57 0.06 0.00 1.90 0.28 -1.26 -1.77 120.64 115.28 3a1p n GLU 86 Ca 0.17 0.26 0.13 0.00 -0.16 0.00 0.00 57.16 57.56 3a1p n GLU 86 Cb 0.46 -1.50 0.31 0.00 1.43 0.00 0.00 31.44 32.14 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 -1.43 2.60 -1.20 -1.84 0.00 -0.31 -4.94 120.51 113.39 3a1p n ALA 87 Ca 0.04 -0.56 -0.32 0.00 0.00 0.00 0.00 53.44 52.60 3a1p n ALA 87 Cb 0.12 -0.99 0.10 0.00 0.00 0.00 0.00 19.45 18.68 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 -2.05 2.11 -0.01 0.00 1.02 -0.73 -5.05 119.74 115.03 3a1p s LYS 88 Ca 0.32 1.31 0.06 0.00 0.02 0.00 0.00 55.97 57.68 3a1p s LYS 88 Cb 0.20 -1.87 -0.03 0.00 -0.52 0.00 0.00 37.83 35.62 3a1p s LYS 88 CO 0.34 -1.77 -0.19 0.00 -0.92 0.00 0.00 175.35 172.81 3a1p s ALA 89 N -2.72 2.51 0.55 5.17 0.00 -1.26 -5.12 121.76 120.89 3a1p s ALA 89 Ca 0.64 -1.10 -0.17 0.00 0.00 0.00 0.00 51.96 51.33 3a1p s ALA 89 Cb -0.19 -0.78 -0.06 0.00 0.00 0.00 0.00 23.12 22.09 3a1p s ALA 89 CO 0.53 0.56 1.04 0.95 0.00 0.00 0.00 175.76 178.84 3a1p s THR 90 N -0.77 3.95 0.31 0.00 -4.23 -1.26 -4.99 115.64 108.64 3a1p s THR 90 Ca 0.12 0.99 -0.29 0.00 -1.18 0.00 0.00 61.69 61.34 3a1p s THR 90 Cb -0.10 -3.46 -0.10 0.00 1.34 0.00 0.00 72.50 70.17 3a1p s THR 90 CO 0.02 -0.48 1.37 -0.54 -0.54 0.00 0.00 174.62 174.45 3a1p s LYS 91 N -3.87 4.30 0.16 3.99 -0.14 -1.26 -4.87 119.74 118.06 3a1p s LYS 91 Ca 0.63 2.28 -0.34 0.00 -1.36 0.00 0.00 55.97 57.19 3a1p s LYS 91 Cb -0.15 -3.07 -0.15 0.00 -1.68 0.00 0.00 37.83 32.78 3a1p s LYS 91 CO 0.32 -0.30 1.31 1.17 -0.76 0.00 0.00 175.35 177.09 3a1p n LYS 92 N 1.22 1.45 0.00 1.68 4.81 -1.26 -5.35 118.16 120.70 3a1p n LYS 92 Ca 0.02 0.52 0.16 0.00 -0.87 0.00 0.00 58.31 58.14 3a1p n LYS 92 Cb 0.41 -2.12 0.95 0.00 0.02 0.00 0.00 35.03 34.29 3a1p n LYS 92 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74