#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs3 n ARG 11 N 0.00 -0.83 -2.46 3.17 -4.01 -1.26 -4.75 116.66 106.52 1xs3 n ARG 11 Ca 0.00 0.08 -0.40 0.00 -1.04 0.00 0.00 57.85 56.49 1xs3 n ARG 11 Cb 0.00 -2.87 -0.03 0.00 -3.04 0.00 0.00 32.46 26.52 1xs3 n ARG 11 CO 0.00 0.00 0.00 0.15 -3.04 0.00 0.00 177.63 174.74 1xs3 s LYS 12 N -4.97 3.14 -0.01 2.89 1.02 -1.26 -4.86 119.74 115.69 1xs3 s LYS 12 Ca 0.47 -0.23 -0.25 0.00 0.02 0.00 0.00 55.97 55.98 1xs3 s LYS 12 Cb -0.27 -4.40 -0.18 0.00 -0.52 0.00 0.00 37.83 32.45 1xs3 s LYS 12 CO 0.64 -2.28 1.27 -0.09 -0.92 0.00 0.00 175.35 173.97 1xs3 h ARG 13 N 10.78 -0.12 -0.22 1.68 2.43 -2.06 -2.96 114.38 123.92 1xs3 h ARG 13 Ca -0.20 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 58.98 1xs3 h ARG 13 Cb 1.06 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.64 1xs3 h ARG 13 CO 1.29 0.28 0.00 -0.35 -1.51 0.00 0.00 179.97 179.67 1xs3 n PRO 14 N -4.95 0.49 -0.96 0.20 -0.04 -1.26 -4.72 135.00 123.75 1xs3 n PRO 14 Ca -0.09 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 63.02 1xs3 n PRO 14 Cb 0.23 -1.11 0.04 0.00 -0.04 0.00 0.00 33.50 32.62 1xs3 n PRO 14 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 1xs3 n LEU 15 N -0.17 -5.37 -0.09 1.53 7.94 -1.12 -4.82 117.00 114.90 1xs3 n LEU 15 Ca 0.00 0.15 -0.18 0.00 -1.11 0.00 0.00 56.01 54.86 1xs3 n LEU 15 Cb 0.05 -0.69 -0.12 0.00 0.53 0.00 0.00 43.42 43.19 1xs3 n LEU 15 CO 0.00 -5.30 -0.09 -0.78 -1.11 0.00 0.00 177.39 170.11 1xs3 h ASP 16 N -0.96 0.00 0.38 1.96 3.58 -1.90 -3.13 116.42 116.35 1xs3 h ASP 16 Ca -0.42 -0.74 -0.09 0.00 0.42 0.00 0.00 57.03 56.21 1xs3 h ASP 16 Cb 1.27 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.30 1xs3 h ASP 16 CO 0.22 1.26 -0.41 0.00 -2.88 0.00 0.00 179.24 177.43 1xs3 h ALA 17 N -0.26 1.28 -0.06 -0.78 0.00 -1.86 -2.26 119.26 115.32 1xs3 h ALA 17 Ca -0.19 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.32 1xs3 h ALA 17 Cb 1.16 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 1xs3 h ALA 17 CO -0.11 0.53 -0.04 1.49 0.00 0.00 0.00 179.25 181.12 1xs3 h GLU 18 N 0.04 0.13 -0.15 0.00 4.57 -1.87 0.35 114.58 117.65 1xs3 h GLU 18 Ca 0.00 -0.06 -0.00 0.00 -1.18 0.00 0.00 59.36 58.12 1xs3 h GLU 18 Cb 0.74 -0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.33 1xs3 h GLU 18 CO 0.06 0.53 0.08 0.00 -1.18 0.00 0.00 179.01 178.49 1xs3 h THR 19 N -0.27 1.11 -0.41 0.32 1.03 -1.48 -0.95 112.91 112.26 1xs3 h THR 19 Ca 0.01 -0.31 -0.15 0.00 -0.01 0.00 0.00 66.41 65.95 1xs3 h THR 19 Cb 0.49 1.05 -0.01 0.00 -1.07 0.00 0.00 68.15 68.61 1xs3 h THR 19 CO 0.01 0.10 -0.34 0.16 -0.01 0.00 0.00 175.52 175.44 1xs3 h ILE 20 N 0.13 1.27 -0.43 0.00 -0.00 -1.46 -1.52 117.51 115.50 1xs3 h ILE 20 Ca 0.05 -1.51 0.01 0.00 -0.00 0.00 0.00 64.86 63.41 1xs3 h ILE 20 Cb 0.10 1.31 -0.03 0.00 -0.00 0.00 0.00 36.82 38.20 1xs3 h ILE 20 CO -0.01 0.51 0.26 -0.09 -0.00 0.00 0.00 178.15 178.83 1xs3 h ARG 21 N 0.78 0.52 -0.39 0.16 2.43 -0.16 -1.30 114.38 116.42 1xs3 h ARG 21 Ca 0.07 -0.03 -0.13 0.00 -0.81 0.00 0.00 59.98 59.09 1xs3 h ARG 21 Cb 0.93 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.35 1xs3 h ARG 21 CO 0.09 0.34 -0.26 0.87 -1.51 0.00 0.00 179.97 179.50 1xs3 h LYS 22 N 0.54 0.86 -0.25 0.20 1.57 -1.14 -0.65 116.57 117.69 1xs3 h LYS 22 Ca 0.16 -0.41 0.04 0.00 -1.87 0.00 0.00 60.65 58.58 1xs3 h LYS 22 Cb -0.02 -0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.24 1xs3 h LYS 22 CO -0.06 1.05 0.01 -0.07 -0.57 0.00 0.00 179.45 179.81 1xs3 h LEU 23 N 0.66 -0.08 -0.32 2.94 3.38 -0.97 -0.48 115.31 120.45 1xs3 h LEU 23 Ca 0.08 0.05 -0.14 0.00 0.09 0.00 0.00 57.88 57.96 1xs3 h LEU 23 Cb 0.83 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.67 1xs3 h LEU 23 CO 0.07 -0.01 -0.33 0.40 0.09 0.00 0.00 178.44 178.66 1xs3 h ILE 24 N 0.09 1.29 -0.82 1.22 2.04 -1.23 -1.30 117.51 118.80 1xs3 h ILE 24 Ca 0.12 -1.50 0.09 0.00 1.00 0.00 0.00 64.86 64.57 1xs3 h ILE 24 Cb 0.15 1.52 -0.06 0.00 -0.74 0.00 0.00 36.82 37.69 1xs3 h ILE 24 CO -0.19 0.49 0.53 -0.33 0.00 0.00 0.00 178.15 178.65 1xs3 h GLU 25 N 0.56 0.76 0.15 2.37 5.08 -0.75 0.21 114.58 122.96 1xs3 h GLU 25 Ca 0.05 -0.05 -0.23 0.00 -1.00 0.00 0.00 59.36 58.13 1xs3 h GLU 25 Cb 0.91 -0.17 0.03 0.00 0.50 0.00 0.00 28.75 30.02 1xs3 h GLU 25 CO 0.08 0.50 -1.01 1.03 -1.00 0.00 0.00 179.01 178.61 1xs3 h SER 26 N 0.78 0.62 0.18 1.42 0.87 -1.00 -3.36 113.55 113.06 1xs3 h SER 26 Ca 0.38 -0.91 -0.01 0.00 -1.23 0.00 0.00 61.79 60.02 1xs3 h SER 26 Cb 0.42 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1xs3 h SER 26 CO -0.15 1.48 -0.08 1.23 -0.53 0.00 0.00 176.83 178.78 1xs3 h GLY 27 N -0.14 -0.25 -1.50 5.77 0.00 -0.69 -3.44 103.07 102.83 1xs3 h GLY 27 Ca -0.17 0.09 -0.50 0.00 0.00 0.00 0.00 47.33 46.75 1xs3 h GLY 27 CO 0.19 -0.09 0.40 1.08 0.00 0.00 0.00 176.54 178.12 1xs3 s LEU 28 N -9.87 3.36 0.00 3.11 2.01 0.70 -5.06 118.68 112.93 1xs3 s LEU 28 Ca -0.15 1.49 0.00 0.00 0.01 0.00 0.00 54.13 55.49 1xs3 s LEU 28 Cb 0.04 -4.49 0.00 0.00 0.01 0.00 0.00 46.19 41.75 1xs3 s LEU 28 CO 0.63 -0.82 0.00 -0.81 1.01 0.00 0.00 176.35 176.36 1xs3 n PRO 29 N -2.37 0.00 -0.98 1.29 -0.04 -1.26 -4.55 135.00 127.09 1xs3 n PRO 29 Ca 0.06 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.42 1xs3 n PRO 29 Cb 0.54 -0.24 0.22 0.00 -0.04 0.00 0.00 33.50 33.99 1xs3 n PRO 29 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1xs3 n GLU 30 N 0.00 2.52 -2.62 0.54 1.02 -1.26 -4.97 120.64 115.87 1xs3 n GLU 30 Ca 0.00 -3.07 -0.42 0.00 -0.02 0.00 0.00 57.16 53.65 1xs3 n GLU 30 Cb 0.00 -2.04 -0.03 0.00 -0.02 0.00 0.00 31.44 29.35 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xs3 s ALA 31 N -3.17 3.26 -0.35 0.62 0.00 -1.26 -4.91 121.76 115.94 1xs3 s ALA 31 Ca 0.51 0.61 -0.12 0.00 0.00 0.00 0.00 51.96 52.96 1xs3 s ALA 31 Cb 0.44 -3.38 -0.00 0.00 0.00 0.00 0.00 23.12 20.17 1xs3 s ALA 31 CO 0.08 -0.34 0.23 0.50 0.00 0.00 0.00 175.76 176.23 1xs3 s ARG 32 N 1.16 3.26 -0.15 0.00 6.06 0.07 -4.70 118.95 124.64 1xs3 s ARG 32 Ca 0.54 -0.80 -0.01 0.00 -2.50 0.00 0.00 55.73 52.95 1xs3 s ARG 32 Cb -0.23 -3.79 -0.01 0.00 0.06 0.00 0.00 34.95 30.97 1xs3 s ARG 32 CO 0.27 -0.54 -0.11 0.08 -2.50 0.00 0.00 175.30 172.50 1xs3 s VAL 33 N 1.67 3.15 -0.10 7.11 1.01 -1.26 -0.71 120.40 131.26 1xs3 s VAL 33 Ca 0.05 -0.61 -0.01 0.00 0.00 0.00 0.00 61.98 61.40 1xs3 s VAL 33 Cb -0.18 -2.35 0.03 0.00 0.00 0.00 0.00 36.38 33.88 1xs3 s VAL 33 CO 0.09 0.50 -0.01 -0.62 0.00 0.00 0.00 175.10 175.07 1xs3 s ASP 34 N 0.60 1.95 -0.04 3.32 -1.08 -0.37 -4.87 116.67 116.18 1xs3 s ASP 34 Ca -0.06 -0.26 0.06 0.00 -0.52 0.00 0.00 52.55 51.76 1xs3 s ASP 34 Cb -0.15 -0.55 -0.01 0.00 -1.46 0.00 0.00 42.92 40.74 1xs3 s ASP 34 CO 0.03 -0.20 -0.22 -0.69 0.52 0.00 0.00 175.17 174.61 1xs3 s VAL 35 N 1.90 1.77 -0.09 1.11 1.01 -1.26 -0.05 120.40 124.79 1xs3 s VAL 35 Ca 0.04 -0.93 -0.01 0.00 0.00 0.00 0.00 61.98 61.07 1xs3 s VAL 35 Cb -0.13 -1.49 0.03 0.00 0.00 0.00 0.00 36.38 34.79 1xs3 s VAL 35 CO -0.06 0.50 -0.02 -1.58 0.00 0.00 0.00 175.10 173.94 1xs3 s GLN 36 N -0.29 0.85 0.00 2.72 0.74 -0.38 -4.72 119.66 118.58 1xs3 s GLN 36 Ca 0.02 -0.02 0.00 0.00 0.05 0.00 0.00 55.36 55.41 1xs3 s GLN 36 Cb -0.11 -1.20 0.00 0.00 1.10 0.00 0.00 33.01 32.80 1xs3 s GLN 36 CO 0.01 -0.31 0.00 0.41 -0.55 0.00 0.00 175.29 174.85 1xs3 n GLY 37 N 5.09 0.23 3.58 2.59 0.00 -1.26 -1.56 105.19 113.86 1xs3 n GLY 37 Ca -0.09 -0.80 -0.05 0.00 0.00 0.00 0.00 46.02 45.08 1xs3 n GLY 37 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1xs3 s GLU 38 N -0.51 0.58 0.46 1.61 2.56 -1.26 -4.78 118.70 117.35 1xs3 s GLU 38 Ca 0.00 -0.25 -0.23 0.00 0.00 0.00 0.00 54.97 54.49 1xs3 s GLU 38 Cb 0.00 0.25 -0.07 0.00 2.00 0.00 0.00 34.13 36.30 1xs3 s GLU 38 CO 0.00 -0.26 1.20 0.16 -0.56 0.00 0.00 175.26 175.80 1xs3 s ASP 39 N -2.47 6.13 0.00 -1.70 -4.77 -1.26 -2.64 116.67 109.97 1xs3 s ASP 39 Ca 0.09 2.40 0.00 0.00 -3.30 0.00 0.00 52.55 51.74 1xs3 s ASP 39 Cb -0.00 -2.61 0.00 0.00 -1.09 0.00 0.00 42.92 39.22 1xs3 s ASP 39 CO -0.05 -0.95 0.00 0.61 0.70 0.00 0.00 175.17 175.47 1xs3 n GLY 40 N 0.53 2.83 3.70 2.12 0.00 -1.26 -4.83 105.19 108.28 1xs3 n GLY 40 Ca 0.07 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.85 1xs3 n GLY 40 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1xs3 s VAL 41 N -1.73 2.92 -0.50 1.61 -7.23 -1.08 -4.80 120.40 109.59 1xs3 s VAL 41 Ca 0.00 -1.78 -0.28 0.00 -1.81 0.00 0.00 61.98 58.11 1xs3 s VAL 41 Cb 0.00 -2.92 0.01 0.00 0.56 0.00 0.00 36.38 34.03 1xs3 s VAL 41 CO 0.00 -0.19 1.46 -2.28 -0.31 0.00 0.00 175.10 173.78 1xs3 s HIS 42 N -2.45 2.26 0.36 2.82 5.65 -1.26 -4.64 115.29 118.04 1xs3 s HIS 42 Ca 0.37 0.57 0.08 0.00 0.25 0.00 0.00 55.06 56.33 1xs3 s HIS 42 Cb -0.02 -4.33 -0.07 0.00 -1.18 0.00 0.00 32.58 26.98 1xs3 s HIS 42 CO 0.22 -2.05 -0.04 -0.59 -0.65 0.00 0.00 174.74 171.62 1xs3 s PHE 43 N 6.06 2.39 -0.15 3.88 -0.12 -1.25 -4.81 117.98 123.98 1xs3 s PHE 43 Ca 0.58 -0.61 0.02 0.00 -0.05 0.00 0.00 56.93 56.87 1xs3 s PHE 43 Cb -0.13 -1.51 0.01 0.00 -0.63 0.00 0.00 43.02 40.76 1xs3 s PHE 43 CO 0.28 0.47 -0.20 -1.83 -0.05 0.00 0.00 175.22 173.89 1xs3 s GLU 44 N -3.67 3.04 -0.23 1.99 -1.05 -0.60 -3.00 118.70 115.17 1xs3 s GLU 44 Ca 0.33 -0.83 0.00 0.00 -0.15 0.00 0.00 54.97 54.32 1xs3 s GLU 44 Cb 0.06 -2.50 0.03 0.00 -0.44 0.00 0.00 34.13 31.28 1xs3 s GLU 44 CO 0.17 -0.07 -0.12 0.00 0.95 0.00 0.00 175.26 176.19 1xs3 s ALA 45 N 0.95 2.55 -0.35 -0.84 0.00 0.11 -1.25 121.76 122.94 1xs3 s ALA 45 Ca -0.03 -1.43 -0.05 0.00 0.00 0.00 0.00 51.96 50.44 1xs3 s ALA 45 Cb -0.15 -1.50 0.06 0.00 0.00 0.00 0.00 23.12 21.53 1xs3 s ALA 45 CO -0.05 -0.72 0.11 0.99 0.00 0.00 0.00 175.76 176.10 1xs3 s THR 46 N 1.27 3.60 -0.05 0.00 2.01 0.93 -2.86 115.64 120.54 1xs3 s THR 46 Ca 0.00 -1.34 0.01 0.00 0.31 0.00 0.00 61.69 60.67 1xs3 s THR 46 Cb -0.16 -3.12 -0.03 0.00 0.01 0.00 0.00 72.50 69.20 1xs3 s THR 46 CO -0.07 -0.27 -0.05 -0.69 -0.69 0.00 0.00 174.62 172.85 1xs3 s VAL 47 N 1.34 3.83 -0.10 3.82 1.01 -0.91 -1.24 120.40 128.15 1xs3 s VAL 47 Ca -0.01 -0.51 -0.01 0.00 0.00 0.00 0.00 61.98 61.45 1xs3 s VAL 47 Cb -0.20 -2.60 0.03 0.00 0.00 0.00 0.00 36.38 33.60 1xs3 s VAL 47 CO 0.01 0.54 -0.00 0.54 0.00 0.00 0.00 175.10 176.19 1xs3 s VAL 48 N -0.88 0.48 0.15 2.92 0.11 0.11 -3.34 120.40 119.94 1xs3 s VAL 48 Ca 0.14 -0.03 -0.25 0.00 -2.93 0.00 0.00 61.98 58.92 1xs3 s VAL 48 Cb -0.11 -0.67 0.06 0.00 -1.53 0.00 0.00 36.38 34.13 1xs3 s VAL 48 CO 0.04 0.20 0.82 -0.94 -3.33 0.00 0.00 175.10 171.89 1xs3 s SER 49 N 1.92 -0.31 0.36 3.54 1.04 -0.29 -0.75 113.70 119.21 1xs3 s SER 49 Ca 0.04 -0.29 0.15 0.00 0.48 0.00 0.00 55.95 56.33 1xs3 s SER 49 Cb -0.13 0.54 0.67 0.00 0.10 0.00 0.00 66.02 67.20 1xs3 s SER 49 CO -0.06 -0.96 1.76 1.55 0.98 0.00 0.00 173.24 176.52 1xs3 h PRO 50 N 2.00 0.00 -0.93 4.02 0.13 -1.90 -3.07 132.00 132.26 1xs3 h PRO 50 Ca -0.24 0.00 0.23 0.00 -0.87 0.00 0.00 66.00 65.12 1xs3 h PRO 50 Cb 1.25 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.32 1xs3 h PRO 50 CO 0.28 0.42 0.62 0.00 -0.23 0.00 0.00 178.00 179.09 1xs3 h ALA 51 N 1.58 2.36 -0.54 -0.56 0.00 -1.96 0.36 119.26 120.50 1xs3 h ALA 51 Ca -0.00 0.01 -0.29 0.00 0.00 0.00 0.00 54.91 54.63 1xs3 h ALA 51 Cb 0.81 0.00 -0.17 0.00 0.00 0.00 0.00 17.79 18.44 1xs3 h ALA 51 CO 0.05 -0.66 0.37 1.19 0.00 0.00 0.00 179.25 180.20 1xs3 n PHE 52 N -4.47 1.67 -1.82 0.00 3.01 -1.16 -4.74 117.46 109.95 1xs3 n PHE 52 Ca 0.20 -1.32 -0.39 0.00 1.01 0.00 0.00 57.45 56.95 1xs3 n PHE 52 Cb 0.79 -0.67 0.02 0.00 -0.01 0.00 0.00 39.48 39.61 1xs3 n PHE 52 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1xs3 s VAL 53 N -1.87 2.13 0.00 -4.37 0.11 0.13 -4.08 120.40 112.46 1xs3 s VAL 53 Ca 0.31 0.11 0.00 0.00 -2.93 0.00 0.00 61.98 59.48 1xs3 s VAL 53 Cb 0.26 -3.06 0.00 0.00 -1.53 0.00 0.00 36.38 32.05 1xs3 s VAL 53 CO 0.05 0.01 0.00 0.61 -3.33 0.00 0.00 175.10 172.45 1xs3 n GLY 54 N 0.61 0.30 3.04 6.54 0.00 -1.26 -3.89 105.19 110.54 1xs3 n GLY 54 Ca 0.06 0.47 -0.31 0.00 0.00 0.00 0.00 46.02 46.24 1xs3 n GLY 54 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xs3 s LYS 55 N 0.00 1.84 -0.25 1.61 3.01 -1.26 -5.07 119.74 119.62 1xs3 s LYS 55 Ca 0.00 -1.62 -0.28 0.00 -1.01 0.00 0.00 55.97 53.05 1xs3 s LYS 55 Cb 0.00 -3.05 -0.06 0.00 -1.01 0.00 0.00 37.83 33.71 1xs3 s LYS 55 CO 0.00 -0.76 2.24 0.00 0.51 0.00 0.00 175.35 177.34 1xs3 n ALA 56 N 4.34 1.68 -1.17 5.17 0.00 -1.25 -4.95 120.51 124.33 1xs3 n ALA 56 Ca -0.05 -0.30 -0.29 0.00 0.00 0.00 0.00 53.44 52.80 1xs3 n ALA 56 Cb 0.42 -2.93 0.17 0.00 0.00 0.00 0.00 19.45 17.11 1xs3 n ALA 56 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1xs3 s PRO 57 N 6.53 0.54 0.58 0.00 0.04 -1.26 -4.72 135.00 136.70 1xs3 s PRO 57 Ca 1.01 0.56 0.28 0.00 0.04 0.00 0.00 61.00 62.89 1xs3 s PRO 57 Cb -0.35 -1.75 1.51 0.00 0.04 0.00 0.00 34.50 33.96 1xs3 s PRO 57 CO 0.35 -2.67 1.97 1.25 0.04 0.00 0.00 177.00 177.94 1xs3 h LEU 58 N -1.85 0.00 0.27 -3.56 5.85 -1.98 -1.46 115.31 112.58 1xs3 h LEU 58 Ca -0.54 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.17 1xs3 h LEU 58 Cb 1.32 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 42.35 1xs3 h LEU 58 CO 0.57 0.00 -0.16 0.00 -0.34 0.00 0.00 178.44 178.51 1xs3 h ALA 59 N 1.59 -0.40 -0.32 1.25 0.00 -1.98 0.26 119.26 119.66 1xs3 h ALA 59 Ca 0.19 -0.08 -0.14 0.00 0.00 0.00 0.00 54.91 54.89 1xs3 h ALA 59 Cb 0.98 0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 1xs3 h ALA 59 CO -0.00 -0.73 -0.33 0.00 0.00 0.00 0.00 179.25 178.19 1xs3 h ARG 60 N -0.40 0.79 0.31 0.00 2.47 -1.63 -0.27 114.38 115.64 1xs3 h ARG 60 Ca -0.03 -0.42 -0.01 0.00 -1.26 0.00 0.00 59.98 58.26 1xs3 h ARG 60 Cb 0.33 0.02 -0.00 0.00 -1.65 0.00 0.00 29.97 28.67 1xs3 h ARG 60 CO 0.04 1.05 -0.17 1.25 0.56 0.00 0.00 179.97 182.69 1xs3 h HIS 61 N 0.56 -0.45 -0.35 3.04 2.76 -1.27 -1.37 115.15 118.08 1xs3 h HIS 61 Ca 0.05 -0.01 -0.09 0.00 -2.20 0.00 0.00 60.37 58.12 1xs3 h HIS 61 Cb 0.91 0.15 -0.02 0.00 1.55 0.00 0.00 27.41 30.01 1xs3 h HIS 61 CO 0.07 -0.27 -0.16 0.00 -1.30 0.00 0.00 177.93 176.27 1xs3 h ARG 62 N -0.45 0.63 -0.47 5.26 3.08 -0.53 -1.94 114.38 119.95 1xs3 h ARG 62 Ca -0.04 -0.21 0.03 0.00 0.07 0.00 0.00 59.98 59.83 1xs3 h ARG 62 Cb 0.36 -0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.33 1xs3 h ARG 62 CO 0.05 0.76 0.26 1.98 -1.07 0.00 0.00 179.97 181.95 1xs3 h MET 63 N 0.57 0.51 -0.35 0.04 4.05 -0.77 0.24 114.93 119.21 1xs3 h MET 63 Ca 0.09 -0.03 -0.16 0.00 -0.28 0.00 0.00 59.70 59.32 1xs3 h MET 63 Cb 0.59 -0.11 -0.00 0.00 -0.80 0.00 0.00 31.60 31.27 1xs3 h MET 63 CO 0.04 0.33 -0.41 -0.39 0.23 0.00 0.00 176.91 176.71 1xs3 h VAL 64 N 0.52 1.28 -0.31 -5.77 -1.51 -1.10 -0.96 116.25 108.39 1xs3 h VAL 64 Ca 0.19 -1.59 -0.07 0.00 -1.23 0.00 0.00 66.70 64.00 1xs3 h VAL 64 Cb 0.05 1.47 -0.02 0.00 -2.13 0.00 0.00 31.29 30.67 1xs3 h VAL 64 CO -0.11 0.53 -0.12 1.88 -1.23 0.00 0.00 177.57 178.52 1xs3 h TYR 65 N 0.70 0.57 -0.01 5.19 0.05 -1.01 0.34 116.97 122.81 1xs3 h TYR 65 Ca 0.05 -0.09 -0.10 0.00 0.05 0.00 0.00 58.73 58.64 1xs3 h TYR 65 Cb 1.01 -0.15 0.01 0.00 1.01 0.00 0.00 36.73 38.61 1xs3 h TYR 65 CO 0.07 0.63 -0.38 0.00 -1.05 0.00 0.00 178.16 177.44 1xs3 h ALA 66 N 1.38 0.06 0.00 3.88 0.00 -0.45 -2.85 119.26 121.28 1xs3 h ALA 66 Ca 0.09 -0.50 -0.06 0.00 0.00 0.00 0.00 54.91 54.44 1xs3 h ALA 66 Cb 0.51 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1xs3 h ALA 66 CO 0.03 0.19 -0.29 0.00 0.00 0.00 0.00 179.25 179.18 1xs3 h THR 67 N -0.34 1.05 -0.00 0.00 1.03 -1.10 -1.84 112.91 111.71 1xs3 h THR 67 Ca -0.05 -1.05 0.00 0.00 -0.01 0.00 0.00 66.41 65.31 1xs3 h THR 67 Cb 1.11 1.59 0.00 0.00 -1.07 0.00 0.00 68.15 69.78 1xs3 h THR 67 CO 0.07 0.28 -0.11 0.18 -0.01 0.00 0.00 175.52 175.93 1xs3 n LEU 68 N -3.96 0.16 -3.44 0.00 4.32 0.10 -4.68 117.00 109.50 1xs3 n LEU 68 Ca -0.02 0.31 -0.36 0.00 -0.02 0.00 0.00 56.01 55.92 1xs3 n LEU 68 Cb 0.36 -0.38 0.04 0.00 -1.62 0.00 0.00 43.42 41.81 1xs3 n LEU 68 CO 0.36 0.04 -0.24 0.61 -1.22 0.00 0.00 177.39 176.94 1xs3 n GLY 69 N 1.45 0.03 0.09 -0.72 0.00 -0.69 -4.90 105.19 100.44 1xs3 n GLY 69 Ca 0.09 1.18 0.01 0.00 0.00 0.00 0.00 46.02 47.29 1xs3 n GLY 69 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xs3 n GLU 70 N -0.19 0.63 -0.19 1.61 1.02 -1.24 -3.86 120.64 118.42 1xs3 n GLU 70 Ca -0.07 0.18 0.06 0.00 -0.02 0.00 0.00 57.16 57.32 1xs3 n GLU 70 Cb 0.66 -1.78 0.17 0.00 -0.02 0.00 0.00 31.44 30.47 1xs3 n GLU 70 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1xs3 n LEU 71 N -2.83 1.99 0.08 -4.62 4.32 -1.26 -0.30 117.00 114.38 1xs3 n LEU 71 Ca -0.10 -1.00 0.12 0.00 -0.02 0.00 0.00 56.01 55.01 1xs3 n LEU 71 Cb 0.82 -0.25 0.45 0.00 -1.62 0.00 0.00 43.42 42.83 1xs3 n LEU 71 CO 0.43 0.50 0.86 1.15 -1.22 0.00 0.00 177.39 179.11 1xs3 n MET 72 N 0.59 0.15 0.00 3.23 0.00 -1.25 -4.30 117.12 115.54 1xs3 n MET 72 Ca 0.12 0.27 0.00 0.00 0.00 0.00 0.00 57.70 58.09 1xs3 n MET 72 Cb 0.31 -1.73 0.00 0.00 0.00 0.00 0.00 33.22 31.80 1xs3 n MET 72 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1xs3 n GLY 73 N 0.61 0.03 0.00 3.17 0.00 -1.25 -4.97 105.19 102.77 1xs3 n GLY 73 Ca 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1xs3 n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xs3 n GLY 74 N 0.37 -1.02 3.68 -0.02 0.00 -1.20 -4.63 105.19 102.38 1xs3 n GLY 74 Ca 0.00 0.40 -0.43 0.00 0.00 0.00 0.00 46.02 45.99 1xs3 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xs3 n ALA 75 N 0.00 1.92 -2.56 4.61 0.00 0.60 -4.08 120.51 121.00 1xs3 n ALA 75 Ca 0.00 0.29 -0.24 0.00 0.00 0.00 0.00 53.44 53.49 1xs3 n ALA 75 Cb 0.00 -2.61 -0.07 0.00 0.00 0.00 0.00 19.45 16.77 1xs3 n ALA 75 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1xs3 s ILE 76 N 3.27 3.02 -1.51 0.00 -1.09 -1.26 -4.98 121.20 118.64 1xs3 s ILE 76 Ca 0.85 -1.86 0.08 0.00 -2.23 0.00 0.00 60.65 57.49 1xs3 s ILE 76 Cb -0.49 -2.87 0.15 0.00 -1.58 0.00 0.00 42.46 37.68 1xs3 s ILE 76 CO 0.40 -0.25 1.09 1.41 -1.23 0.00 0.00 174.94 176.36 1xs3 n HIS 77 N -1.00 0.00 -1.24 3.97 8.25 -1.26 -3.28 115.22 120.65 1xs3 n HIS 77 Ca -0.04 0.00 -0.21 0.00 -0.26 0.00 0.00 57.72 57.20 1xs3 n HIS 77 Cb 0.61 -0.24 -0.05 0.00 1.12 0.00 0.00 29.99 31.43 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xs3 n ALA 78 N -1.24 6.04 -2.85 -1.41 0.00 -1.26 -4.89 120.51 114.90 1xs3 n ALA 78 Ca 0.04 -2.43 -0.33 0.00 0.00 0.00 0.00 53.44 50.72 1xs3 n ALA 78 Cb 0.06 -1.95 -0.14 0.00 0.00 0.00 0.00 19.45 17.42 1xs3 n ALA 78 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1xs3 s LEU 79 N -1.70 2.57 -0.25 0.00 2.01 -1.21 -3.89 118.68 116.22 1xs3 s LEU 79 Ca 0.51 -0.33 -0.02 0.00 0.01 0.00 0.00 54.13 54.30 1xs3 s LEU 79 Cb 0.33 -1.54 0.02 0.00 0.01 0.00 0.00 46.19 45.01 1xs3 s LEU 79 CO -0.13 0.23 -0.05 -1.10 1.01 0.00 0.00 176.35 176.31 1xs3 s GLN 80 N -0.06 2.90 0.04 1.70 -1.52 -1.16 -5.06 119.66 116.50 1xs3 s GLN 80 Ca -0.04 -0.94 0.06 0.00 -1.95 0.00 0.00 55.36 52.50 1xs3 s GLN 80 Cb -0.14 -3.02 -0.02 0.00 -0.22 0.00 0.00 33.01 29.61 1xs3 s GLN 80 CO 0.04 -0.39 -0.19 -1.17 -0.25 0.00 0.00 175.29 173.34 1xs3 s LEU 81 N 1.35 2.16 -0.05 2.90 0.20 -1.26 -0.71 118.68 123.28 1xs3 s LEU 81 Ca 0.01 -0.50 -0.01 0.00 0.69 0.00 0.00 54.13 54.33 1xs3 s LEU 81 Cb -0.16 -0.86 0.03 0.00 -0.43 0.00 0.00 46.19 44.76 1xs3 s LEU 81 CO -0.04 0.12 -0.00 -0.54 -0.29 0.00 0.00 176.35 175.60 1xs3 s LYS 82 N -1.14 0.51 -0.31 1.98 3.01 -1.14 -5.03 119.74 117.62 1xs3 s LYS 82 Ca 0.06 0.09 -0.00 0.00 -1.01 0.00 0.00 55.97 55.10 1xs3 s LYS 82 Cb -0.08 -0.79 0.06 0.00 -1.01 0.00 0.00 37.83 36.01 1xs3 s LYS 82 CO 0.02 -0.23 0.01 0.95 0.51 0.00 0.00 175.35 176.60 1xs3 s THR 83 N 1.60 2.80 0.19 2.17 -4.23 -1.26 -2.14 115.64 114.76 1xs3 s THR 83 Ca -0.01 -1.61 0.06 0.00 -1.18 0.00 0.00 61.69 58.95 1xs3 s THR 83 Cb -0.13 -2.70 -0.05 0.00 1.34 0.00 0.00 72.50 70.97 1xs3 s THR 83 CO -0.03 -0.21 -0.12 -0.76 -0.54 0.00 0.00 174.62 172.96 1xs3 s LEU 84 N 1.17 2.52 0.84 4.79 1.02 -1.21 -4.90 118.68 122.92 1xs3 s LEU 84 Ca -0.03 -1.04 -0.11 0.00 0.02 0.00 0.00 54.13 52.97 1xs3 s LEU 84 Cb -0.20 -0.55 0.10 0.00 0.02 0.00 0.00 46.19 45.56 1xs3 s LEU 84 CO -0.03 -0.25 1.10 0.42 0.02 0.00 0.00 176.35 177.61 1xs3 s THR 85 N -3.11 2.86 -0.28 5.49 -4.23 -1.25 -1.14 115.64 113.98 1xs3 s THR 85 Ca 0.22 0.28 0.27 0.00 -1.18 0.00 0.00 61.69 61.27 1xs3 s THR 85 Cb 0.01 -2.90 0.30 0.00 1.34 0.00 0.00 72.50 71.24 1xs3 s THR 85 CO 0.05 -0.36 1.80 1.55 -0.54 0.00 0.00 174.62 177.12 1xs3 h PRO 86 N -1.31 0.00 -0.11 3.99 0.13 -1.87 -2.90 132.00 129.93 1xs3 h PRO 86 Ca -0.48 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.46 1xs3 h PRO 86 Cb 1.28 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.40 1xs3 h PRO 86 CO 0.57 0.00 -0.70 0.22 -0.23 0.00 0.00 178.00 177.86 1xs3 h ASP 87 N 0.00 0.57 -0.34 1.44 1.82 -1.93 -3.18 116.42 114.80 1xs3 h ASP 87 Ca 0.00 -0.36 -0.12 0.00 -0.39 0.00 0.00 57.03 56.16 1xs3 h ASP 87 Cb 0.40 -0.17 -0.01 0.00 0.68 0.00 0.00 39.33 40.23 1xs3 h ASP 87 CO 0.00 1.10 -0.22 -0.33 -1.61 0.00 0.00 179.24 178.18 1xs3 h GLU 88 N 0.34 0.82 0.00 0.28 4.39 -1.89 -3.55 114.58 114.97 1xs3 h GLU 88 Ca -0.03 -0.33 0.00 0.00 0.34 0.00 0.00 59.36 59.34 1xs3 h GLU 88 Cb 1.28 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.89 1xs3 h GLU 88 CO 0.13 0.96 0.00 0.00 -1.16 0.00 0.00 179.01 178.94