#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 -3.84 -3.91 0.03 1.74 -1.26 -5.06 116.66 104.36 1xs3 n ARG 11 Ca 0.00 -1.13 -0.10 0.00 -0.77 0.00 0.00 57.85 55.86 1xs3 n ARG 11 Cb 0.00 -1.91 -0.01 0.00 -1.02 0.00 0.00 32.46 29.52 1xs3 n ARG 11 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1xs3 s LYS 12 N -4.60 1.95 0.19 5.56 2.20 -1.26 -5.18 119.74 118.60 1xs3 s LYS 12 Ca 0.63 -1.38 0.11 0.00 -0.36 0.00 0.00 55.97 54.97 1xs3 s LYS 12 Cb -0.15 0.56 -0.04 0.00 -1.51 0.00 0.00 37.83 36.69 1xs3 s LYS 12 CO 0.57 -0.88 -0.21 1.03 -0.36 0.00 0.00 175.35 175.50 1xs3 s ARG 13 N -3.10 1.64 0.34 4.03 1.81 -1.26 -5.15 118.95 117.26 1xs3 s ARG 13 Ca 0.19 -1.45 -0.06 0.00 -1.72 0.00 0.00 55.73 52.69 1xs3 s ARG 13 Cb -0.04 -1.92 0.08 0.00 -0.45 0.00 0.00 34.95 32.63 1xs3 s ARG 13 CO 0.12 0.41 0.30 -0.35 -0.68 0.00 0.00 175.30 175.10 1xs3 n PRO 14 N 0.26 -1.61 -0.09 3.54 -0.04 -1.26 -5.02 135.00 130.77 1xs3 n PRO 14 Ca -0.12 -0.49 -0.12 0.00 -0.04 0.00 0.00 63.50 62.73 1xs3 n PRO 14 Cb 0.56 -0.45 -0.11 0.00 -0.04 0.00 0.00 33.50 33.45 1xs3 n PRO 14 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1xs3 n LEU 15 N 0.00 1.69 0.00 1.53 4.32 -1.26 -4.33 117.00 118.95 1xs3 n LEU 15 Ca 0.04 -0.06 0.00 0.00 -0.02 0.00 0.00 56.01 55.97 1xs3 n LEU 15 Cb 0.16 -0.24 0.00 0.00 -1.62 0.00 0.00 43.42 41.73 1xs3 n LEU 15 CO 0.11 0.65 0.44 0.47 -1.22 0.00 0.00 177.39 177.85 1xs3 n ASP 16 N -2.89 0.00 0.13 -1.43 8.00 -1.26 0.12 116.55 119.22 1xs3 n ASP 16 Ca -0.32 0.88 0.16 0.00 0.71 0.00 0.00 54.79 56.22 1xs3 n ASP 16 Cb 0.95 -0.42 0.72 0.00 -0.02 0.00 0.00 41.12 42.35 1xs3 n ASP 16 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1xs3 h ALA 17 N -1.04 2.15 -0.03 2.24 0.00 -1.86 0.46 119.26 121.18 1xs3 h ALA 17 Ca 0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 1xs3 h ALA 17 Cb 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1xs3 h ALA 17 CO 0.00 -0.37 -0.55 1.49 0.00 0.00 0.00 179.25 179.81 1xs3 h GLU 18 N 0.00 0.09 0.22 0.00 4.81 0.11 -0.22 114.58 119.59 1xs3 h GLU 18 Ca 0.13 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.29 1xs3 h GLU 18 Cb 0.58 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.97 1xs3 h GLU 18 CO -0.00 0.62 -0.11 1.79 -0.73 0.00 0.00 179.01 180.59 1xs3 h THR 19 N 0.07 0.85 -0.28 0.32 1.35 0.32 -1.11 112.91 114.43 1xs3 h THR 19 Ca -0.00 -0.68 -0.15 0.00 -0.55 0.00 0.00 66.41 65.02 1xs3 h THR 19 Cb 1.00 1.24 -0.01 0.00 -1.73 0.00 0.00 68.15 68.65 1xs3 h THR 19 CO 0.08 0.15 -0.44 0.16 -0.25 0.00 0.00 175.52 175.22 1xs3 h ILE 20 N -0.66 1.29 0.04 6.82 -0.00 -1.56 -1.24 117.51 122.21 1xs3 h ILE 20 Ca -0.03 -1.62 -0.00 0.00 -0.00 0.00 0.00 64.86 63.20 1xs3 h ILE 20 Cb 0.47 1.54 0.00 0.00 -0.00 0.00 0.00 36.82 38.83 1xs3 h ILE 20 CO 0.05 0.52 -0.02 -0.09 -0.00 0.00 0.00 178.15 178.61 1xs3 h ARG 21 N 0.58 -0.06 -0.56 0.16 2.43 -1.06 -1.37 114.38 114.50 1xs3 h ARG 21 Ca 0.04 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 59.10 1xs3 h ARG 21 Cb 0.99 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.53 1xs3 h ARG 21 CO 0.09 0.02 -0.09 1.57 -1.51 0.00 0.00 179.97 180.05 1xs3 h LYS 22 N -0.13 1.05 -0.18 0.20 2.10 -1.21 -0.84 116.57 117.57 1xs3 h LYS 22 Ca -0.01 -0.38 0.03 0.00 -2.00 0.00 0.00 60.65 58.29 1xs3 h LYS 22 Cb 0.11 -0.07 -0.03 0.00 -0.90 0.00 0.00 32.23 31.34 1xs3 h LYS 22 CO 0.01 1.08 -0.03 -0.07 -2.00 0.00 0.00 179.45 178.44 1xs3 h LEU 23 N 0.94 -0.14 -0.29 7.07 3.38 -1.07 -0.35 115.31 124.85 1xs3 h LEU 23 Ca 0.15 0.05 -0.09 0.00 0.09 0.00 0.00 57.88 58.08 1xs3 h LEU 23 Cb 0.67 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 1xs3 h LEU 23 CO 0.05 -0.05 -0.15 0.40 0.09 0.00 0.00 178.44 178.78 1xs3 h ILE 24 N 0.02 1.30 -0.83 1.22 2.04 -1.19 -1.25 117.51 118.80 1xs3 h ILE 24 Ca 0.09 -1.26 0.11 0.00 1.00 0.00 0.00 64.86 64.80 1xs3 h ILE 24 Cb 0.13 1.48 -0.06 0.00 -0.74 0.00 0.00 36.82 37.63 1xs3 h ILE 24 CO -0.18 0.40 0.54 -0.33 0.00 0.00 0.00 178.15 178.59 1xs3 h GLU 25 N 0.37 0.72 0.08 2.37 5.08 -0.86 0.18 114.58 122.51 1xs3 h GLU 25 Ca 0.06 -0.04 -0.21 0.00 -1.00 0.00 0.00 59.36 58.17 1xs3 h GLU 25 Cb 0.68 -0.16 0.02 0.00 0.50 0.00 0.00 28.75 29.79 1xs3 h GLU 25 CO 0.04 0.47 -0.87 1.03 -1.00 0.00 0.00 179.01 178.69 1xs3 h SER 26 N 0.74 0.63 0.06 1.42 0.87 -0.94 -3.35 113.55 112.98 1xs3 h SER 26 Ca 0.39 -0.84 -0.00 0.00 -1.23 0.00 0.00 61.79 60.11 1xs3 h SER 26 Cb 0.52 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.28 1xs3 h SER 26 CO -0.16 1.40 -0.03 1.23 -0.53 0.00 0.00 176.83 178.74 1xs3 h GLY 27 N -0.06 -0.08 -1.57 5.77 0.00 -0.54 -3.44 103.07 103.15 1xs3 h GLY 27 Ca -0.13 0.03 -0.50 0.00 0.00 0.00 0.00 47.33 46.73 1xs3 h GLY 27 CO 0.17 -0.03 0.32 1.08 0.00 0.00 0.00 176.54 178.07 1xs3 s LEU 28 N -9.91 3.35 0.00 3.11 1.43 0.56 -5.07 118.68 112.15 1xs3 s LEU 28 Ca -0.14 1.24 0.00 0.00 -1.03 0.00 0.00 54.13 54.20 1xs3 s LEU 28 Cb 0.05 -4.25 0.00 0.00 0.03 0.00 0.00 46.19 42.02 1xs3 s LEU 28 CO 0.65 -0.80 0.00 -0.81 0.23 0.00 0.00 176.35 175.63 1xs3 n PRO 29 N -2.60 0.00 -0.85 1.29 -0.04 -1.26 -4.58 135.00 126.96 1xs3 n PRO 29 Ca 0.04 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.46 1xs3 n PRO 29 Cb 0.55 -0.23 0.25 0.00 -0.04 0.00 0.00 33.50 34.03 1xs3 n PRO 29 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1xs3 n GLU 30 N 0.00 2.77 -2.21 0.54 2.13 -1.26 -4.96 120.64 117.65 1xs3 n GLU 30 Ca 0.00 -3.05 -0.42 0.00 0.66 0.00 0.00 57.16 54.35 1xs3 n GLU 30 Cb 0.00 -2.00 -0.03 0.00 0.27 0.00 0.00 31.44 29.68 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1xs3 s ALA 31 N -3.07 3.55 -0.36 4.31 0.00 -1.26 -4.96 121.76 119.95 1xs3 s ALA 31 Ca 0.49 1.09 -0.14 0.00 0.00 0.00 0.00 51.96 53.40 1xs3 s ALA 31 Cb 0.41 -3.50 -0.01 0.00 0.00 0.00 0.00 23.12 20.02 1xs3 s ALA 31 CO 0.08 -0.56 0.27 0.50 0.00 0.00 0.00 175.76 176.05 1xs3 s ARG 32 N 0.58 3.34 -0.12 0.00 6.06 -0.18 -4.76 118.95 123.87 1xs3 s ARG 32 Ca 0.61 -0.74 0.01 0.00 -2.50 0.00 0.00 55.73 53.11 1xs3 s ARG 32 Cb -0.36 -3.86 -0.01 0.00 0.06 0.00 0.00 34.95 30.78 1xs3 s ARG 32 CO 0.33 -0.55 -0.16 0.08 -2.50 0.00 0.00 175.30 172.50 1xs3 s VAL 33 N 1.74 2.76 -0.11 7.11 1.01 -1.26 -0.90 120.40 130.75 1xs3 s VAL 33 Ca 0.06 -0.77 -0.01 0.00 0.00 0.00 0.00 61.98 61.27 1xs3 s VAL 33 Cb -0.18 -2.13 0.03 0.00 0.00 0.00 0.00 36.38 34.10 1xs3 s VAL 33 CO 0.11 0.54 -0.04 -0.62 0.00 0.00 0.00 175.10 175.08 1xs3 s ASP 34 N 0.30 2.16 -0.06 3.32 -1.08 -0.39 -4.95 116.67 115.97 1xs3 s ASP 34 Ca -0.12 -0.33 0.02 0.00 -0.52 0.00 0.00 52.55 51.60 1xs3 s ASP 34 Cb -0.16 -0.73 0.01 0.00 -1.46 0.00 0.00 42.92 40.58 1xs3 s ASP 34 CO 0.06 -0.16 -0.13 0.54 0.52 0.00 0.00 175.17 176.00 1xs3 s VAL 35 N 1.78 1.18 -0.09 1.11 0.11 -1.26 0.11 120.40 123.34 1xs3 s VAL 35 Ca 0.04 -0.51 -0.01 0.00 -2.93 0.00 0.00 61.98 58.57 1xs3 s VAL 35 Cb -0.13 -1.07 0.03 0.00 -1.53 0.00 0.00 36.38 33.68 1xs3 s VAL 35 CO -0.07 0.36 -0.03 -1.10 -3.33 0.00 0.00 175.10 170.93 1xs3 s GLN 36 N 0.59 0.96 0.00 1.54 -0.21 -0.01 -4.82 119.66 117.71 1xs3 s GLN 36 Ca -0.14 -0.04 0.00 0.00 0.02 0.00 0.00 55.36 55.21 1xs3 s GLN 36 Cb -0.15 -1.20 0.00 0.00 1.00 0.00 0.00 33.01 32.66 1xs3 s GLN 36 CO 0.04 -0.28 0.00 0.41 -2.12 0.00 0.00 175.29 173.34 1xs3 n GLY 37 N 5.03 0.03 3.60 3.09 0.00 -1.26 -1.50 105.19 114.18 1xs3 n GLY 37 Ca -0.10 -0.40 -0.03 0.00 0.00 0.00 0.00 46.02 45.49 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 0.00 0.34 0.40 1.61 2.12 -1.26 -4.78 118.70 117.14 1xs3 s GLU 38 Ca 0.00 -0.15 -0.25 0.00 0.36 0.00 0.00 54.97 54.93 1xs3 s GLU 38 Cb 0.00 0.15 -0.08 0.00 0.26 0.00 0.00 34.13 34.45 1xs3 s GLU 38 CO 0.00 -0.15 1.14 0.16 -0.54 0.00 0.00 175.26 175.87 1xs3 s ASP 39 N -2.38 6.58 -0.77 -1.70 1.47 -1.26 -3.16 116.67 115.44 1xs3 s ASP 39 Ca 0.10 2.28 0.00 0.00 1.18 0.00 0.00 52.55 56.11 1xs3 s ASP 39 Cb 0.00 -2.61 0.00 0.00 -0.34 0.00 0.00 42.92 39.98 1xs3 s ASP 39 CO -0.04 -0.63 0.00 0.61 0.68 0.00 0.00 175.17 175.79 1xs3 n GLY 40 N 0.59 0.76 3.40 2.12 0.00 -1.26 -4.82 105.19 105.98 1xs3 n GLY 40 Ca 0.04 -0.67 -0.10 0.00 0.00 0.00 0.00 46.02 45.30 1xs3 n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xs3 s VAL 41 N -2.31 0.05 -0.50 1.61 0.11 -1.19 -4.73 120.40 113.44 1xs3 s VAL 41 Ca 0.00 -1.14 -0.28 0.00 -2.93 0.00 0.00 61.98 57.63 1xs3 s VAL 41 Cb 0.00 -1.72 0.01 0.00 -1.53 0.00 0.00 36.38 33.14 1xs3 s VAL 41 CO 0.00 -0.24 1.46 -1.38 -3.33 0.00 0.00 175.10 171.60 1xs3 s HIS 42 N -3.93 2.27 0.36 1.54 -3.43 -1.26 -4.43 115.29 106.41 1xs3 s HIS 42 Ca 0.14 0.56 0.07 0.00 -0.80 0.00 0.00 55.06 55.03 1xs3 s HIS 42 Cb 0.02 -4.34 -0.07 0.00 -1.43 0.00 0.00 32.58 26.76 1xs3 s HIS 42 CO -0.02 -2.04 -0.03 -0.59 -2.00 0.00 0.00 174.74 170.07 1xs3 s PHE 43 N 6.06 2.35 -0.20 0.38 -0.12 -1.26 -4.84 117.98 120.34 1xs3 s PHE 43 Ca 0.57 -0.65 -0.03 0.00 -0.05 0.00 0.00 56.93 56.77 1xs3 s PHE 43 Cb -0.12 -1.51 -0.00 0.00 -0.63 0.00 0.00 43.02 40.75 1xs3 s PHE 43 CO 0.28 0.42 -0.08 -2.00 -0.05 0.00 0.00 175.22 173.79 1xs3 s GLU 44 N -3.70 3.32 -0.11 1.99 2.12 -0.56 -2.74 118.70 119.01 1xs3 s GLU 44 Ca 0.34 -0.66 0.00 0.00 0.36 0.00 0.00 54.97 55.01 1xs3 s GLU 44 Cb 0.07 -2.90 0.02 0.00 0.26 0.00 0.00 34.13 31.58 1xs3 s GLU 44 CO 0.16 -0.16 -0.10 0.00 -0.54 0.00 0.00 175.26 174.63 1xs3 s ALA 45 N 1.33 1.42 -0.22 6.30 0.00 0.16 -0.83 121.76 129.92 1xs3 s ALA 45 Ca 0.04 -0.59 0.02 0.00 0.00 0.00 0.00 51.96 51.42 1xs3 s ALA 45 Cb -0.14 -0.88 0.04 0.00 0.00 0.00 0.00 23.12 22.14 1xs3 s ALA 45 CO -0.04 -0.31 -0.15 0.99 0.00 0.00 0.00 175.76 176.25 1xs3 s THR 46 N 1.47 2.15 -0.08 0.00 2.01 0.12 -3.53 115.64 117.78 1xs3 s THR 46 Ca 0.01 -1.28 0.00 0.00 0.31 0.00 0.00 61.69 60.74 1xs3 s THR 46 Cb -0.13 -2.09 -0.03 0.00 0.01 0.00 0.00 72.50 70.26 1xs3 s THR 46 CO -0.06 0.25 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.36 1xs3 s VAL 47 N 1.20 3.73 -0.09 3.82 1.01 -1.01 -1.26 120.40 127.81 1xs3 s VAL 47 Ca -0.02 -0.46 -0.02 0.00 0.00 0.00 0.00 61.98 61.48 1xs3 s VAL 47 Cb -0.16 -2.54 0.03 0.00 0.00 0.00 0.00 36.38 33.71 1xs3 s VAL 47 CO -0.09 0.59 0.00 0.54 0.00 0.00 0.00 175.10 176.14 1xs3 s VAL 48 N -0.64 0.40 0.20 2.92 0.11 -0.07 -3.38 120.40 119.94 1xs3 s VAL 48 Ca 0.10 0.04 -0.23 0.00 -2.93 0.00 0.00 61.98 58.96 1xs3 s VAL 48 Cb -0.12 -0.60 0.05 0.00 -1.53 0.00 0.00 36.38 34.18 1xs3 s VAL 48 CO 0.02 0.20 0.71 -0.94 -3.33 0.00 0.00 175.10 171.77 1xs3 s SER 49 N 1.96 -0.37 0.53 3.54 1.04 -0.47 -1.01 113.70 118.93 1xs3 s SER 49 Ca 0.04 -0.33 0.32 0.00 0.48 0.00 0.00 55.95 56.47 1xs3 s SER 49 Cb -0.13 0.63 1.33 0.00 0.10 0.00 0.00 66.02 67.96 1xs3 s SER 49 CO -0.06 -1.12 1.98 1.55 0.98 0.00 0.00 173.24 176.57 1xs3 h PRO 50 N 2.00 0.00 -0.76 4.02 0.13 -1.90 -3.21 132.00 132.27 1xs3 h PRO 50 Ca -0.25 0.00 0.18 0.00 -0.87 0.00 0.00 66.00 65.06 1xs3 h PRO 50 Cb 1.27 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.27 1xs3 h PRO 50 CO 0.29 0.05 0.10 0.00 -0.23 0.00 0.00 178.00 178.21 1xs3 h ALA 51 N 1.95 0.91 -0.26 -0.56 0.00 -1.96 0.40 119.26 119.75 1xs3 h ALA 51 Ca -0.00 0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.97 1xs3 h ALA 51 Cb 0.53 0.34 -0.08 0.00 0.00 0.00 0.00 17.79 18.57 1xs3 h ALA 51 CO 0.01 -0.40 0.20 1.19 0.00 0.00 0.00 179.25 180.24 1xs3 n PHE 52 N -5.26 0.82 -1.63 0.00 3.01 -1.21 -4.94 117.46 108.25 1xs3 n PHE 52 Ca 0.15 -1.19 -0.48 0.00 1.01 0.00 0.00 57.45 56.94 1xs3 n PHE 52 Cb 0.50 -0.59 -0.05 0.00 -0.01 0.00 0.00 39.48 39.33 1xs3 n PHE 52 CO 0.00 0.00 0.00 1.55 1.01 0.00 0.00 176.76 179.32 1xs3 n VAL 53 N 0.47 0.19 0.00 -4.37 3.14 0.14 -3.84 118.33 114.06 1xs3 n VAL 53 Ca 0.16 -0.05 0.00 0.00 -2.96 0.00 0.00 64.34 61.49 1xs3 n VAL 53 Cb 0.68 -1.20 0.00 0.00 -1.06 0.00 0.00 33.84 32.26 1xs3 n VAL 53 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1xs3 n GLY 54 N 2.81 -0.00 3.28 7.55 0.00 -1.26 -4.52 105.19 113.05 1xs3 n GLY 54 Ca 0.17 0.48 -0.31 0.00 0.00 0.00 0.00 46.02 46.36 1xs3 n GLY 54 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1xs3 s LYS 55 N 0.00 2.30 -0.55 1.61 -2.85 -1.25 -5.05 119.74 113.95 1xs3 s LYS 55 Ca 0.00 -0.90 -0.16 0.00 -1.00 0.00 0.00 55.97 53.91 1xs3 s LYS 55 Cb 0.00 -2.07 0.13 0.00 -2.06 0.00 0.00 37.83 33.83 1xs3 s LYS 55 CO 0.00 0.45 0.52 0.00 0.10 0.00 0.00 175.35 176.42 1xs3 s ALA 56 N -0.36 3.64 1.04 0.59 0.00 -1.26 -4.75 121.76 120.66 1xs3 s ALA 56 Ca 0.03 -2.52 -0.14 0.00 0.00 0.00 0.00 51.96 49.33 1xs3 s ALA 56 Cb -0.12 -3.29 0.21 0.00 0.00 0.00 0.00 23.12 19.92 1xs3 s ALA 56 CO 0.01 -2.05 1.10 -1.25 0.00 0.00 0.00 175.76 173.57 1xs3 s PRO 57 N 1.67 0.06 0.55 0.00 0.04 -1.26 -4.73 135.00 131.33 1xs3 s PRO 57 Ca 0.04 0.39 0.25 0.00 0.04 0.00 0.00 61.00 61.71 1xs3 s PRO 57 Cb -0.29 -1.71 1.49 0.00 0.04 0.00 0.00 34.50 34.03 1xs3 s PRO 57 CO 0.03 -2.95 2.08 1.25 0.04 0.00 0.00 177.00 177.45 1xs3 h LEU 58 N -2.05 0.00 0.12 -3.56 5.85 -1.98 -1.86 115.31 111.83 1xs3 h LEU 58 Ca -0.54 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.19 1xs3 h LEU 58 Cb 1.33 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.34 1xs3 h LEU 58 CO 0.54 0.00 -0.13 0.00 -0.34 0.00 0.00 178.44 178.51 1xs3 h ALA 59 N 1.82 -0.25 -0.23 1.25 0.00 -1.98 0.28 119.26 120.15 1xs3 h ALA 59 Ca 0.12 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 1xs3 h ALA 59 Cb 0.53 0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1xs3 h ALA 59 CO -0.00 -0.66 -0.29 0.00 0.00 0.00 0.00 179.25 178.30 1xs3 h ARG 60 N -0.28 0.60 0.21 0.00 2.47 -1.74 -0.49 114.38 115.16 1xs3 h ARG 60 Ca 0.01 -0.34 0.00 0.00 -1.26 0.00 0.00 59.98 58.39 1xs3 h ARG 60 Cb 0.28 0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.61 1xs3 h ARG 60 CO -0.05 0.95 -0.20 1.25 0.56 0.00 0.00 179.97 182.48 1xs3 h HIS 61 N 0.30 -0.52 -0.38 3.04 2.76 -1.24 -1.42 115.15 117.69 1xs3 h HIS 61 Ca 0.03 0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.12 1xs3 h HIS 61 Cb 0.87 0.20 -0.02 0.00 1.55 0.00 0.00 27.41 30.01 1xs3 h HIS 61 CO 0.08 -0.30 -0.11 0.00 -1.30 0.00 0.00 177.93 176.30 1xs3 h ARG 62 N -0.44 0.67 -0.45 5.26 3.08 -0.50 -2.05 114.38 119.96 1xs3 h ARG 62 Ca -0.00 -0.21 0.04 0.00 0.07 0.00 0.00 59.98 59.88 1xs3 h ARG 62 Cb 0.40 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.35 1xs3 h ARG 62 CO -0.04 0.77 0.21 0.52 -1.07 0.00 0.00 179.97 180.35 1xs3 h MET 63 N 0.61 0.40 -0.38 0.04 2.86 -0.71 0.32 114.93 118.07 1xs3 h MET 63 Ca 0.11 -0.02 -0.16 0.00 -2.06 0.00 0.00 59.70 57.57 1xs3 h MET 63 Cb 0.55 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 1xs3 h MET 63 CO 0.03 0.26 -0.38 -0.39 1.06 0.00 0.00 176.91 177.50 1xs3 h VAL 64 N 0.41 1.27 -0.28 -2.22 -1.51 -1.11 -1.11 116.25 111.70 1xs3 h VAL 64 Ca 0.20 -1.56 -0.08 0.00 -1.23 0.00 0.00 66.70 64.04 1xs3 h VAL 64 Cb 0.13 1.40 -0.02 0.00 -2.13 0.00 0.00 31.29 30.67 1xs3 h VAL 64 CO -0.16 0.52 -0.15 1.88 -1.23 0.00 0.00 177.57 178.43 1xs3 h TYR 65 N 0.74 0.53 -0.02 5.19 0.05 -0.93 -0.03 116.97 122.50 1xs3 h TYR 65 Ca 0.06 -0.09 -0.09 0.00 0.05 0.00 0.00 58.73 58.67 1xs3 h TYR 65 Cb 0.98 -0.14 0.01 0.00 1.01 0.00 0.00 36.73 38.58 1xs3 h TYR 65 CO 0.06 0.62 -0.33 0.00 -1.05 0.00 0.00 178.16 177.47 1xs3 h ALA 66 N 1.39 0.06 0.00 3.88 0.00 -0.29 -3.02 119.26 121.29 1xs3 h ALA 66 Ca 0.08 -0.48 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1xs3 h ALA 66 Cb 0.53 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1xs3 h ALA 66 CO 0.03 0.15 -0.28 0.00 0.00 0.00 0.00 179.25 179.16 1xs3 h THR 67 N -0.35 1.05 -0.00 0.00 1.03 -1.13 -1.66 112.91 111.85 1xs3 h THR 67 Ca -0.04 -1.00 0.00 0.00 -0.01 0.00 0.00 66.41 65.36 1xs3 h THR 67 Cb 1.05 1.56 0.00 0.00 -1.07 0.00 0.00 68.15 69.69 1xs3 h THR 67 CO 0.07 0.27 -0.03 0.18 -0.01 0.00 0.00 175.52 176.00 1xs3 n LEU 68 N -3.99 0.31 -3.43 0.00 4.32 -0.03 -4.66 117.00 109.52 1xs3 n LEU 68 Ca -0.02 -0.00 -0.32 0.00 -0.02 0.00 0.00 56.01 55.65 1xs3 n LEU 68 Cb 0.35 -0.11 0.03 0.00 -1.62 0.00 0.00 43.42 42.07 1xs3 n LEU 68 CO 0.36 0.05 -0.20 0.61 -1.22 0.00 0.00 177.39 176.99 1xs3 n GLY 69 N 1.15 -0.29 0.13 -0.72 0.00 -0.63 -4.93 105.19 99.92 1xs3 n GLY 69 Ca 0.19 1.09 -0.22 0.00 0.00 0.00 0.00 46.02 47.08 1xs3 n GLY 69 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1xs3 n GLU 70 N -0.57 0.72 -0.14 1.61 0.28 -1.21 -4.05 120.64 117.28 1xs3 n GLU 70 Ca -0.08 0.33 0.07 0.00 -0.16 0.00 0.00 57.16 57.32 1xs3 n GLU 70 Cb 0.65 -1.72 0.24 0.00 1.43 0.00 0.00 31.44 32.03 1xs3 n GLU 70 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 177.13 176.86 1xs3 n LEU 71 N -3.69 1.79 0.07 -1.84 7.94 -1.26 0.22 117.00 120.23 1xs3 n LEU 71 Ca -0.32 -0.85 0.13 0.00 -1.11 0.00 0.00 56.01 53.86 1xs3 n LEU 71 Cb 0.97 -0.19 0.47 0.00 0.53 0.00 0.00 43.42 45.21 1xs3 n LEU 71 CO 0.38 0.42 0.90 0.23 -1.11 0.00 0.00 177.39 178.21 1xs3 n MET 72 N 0.45 0.16 0.00 1.96 2.81 -1.26 -4.27 117.12 116.97 1xs3 n MET 72 Ca 0.13 0.18 0.00 0.00 -1.81 0.00 0.00 57.70 56.20 1xs3 n MET 72 Cb 0.31 -1.70 0.00 0.00 -0.71 0.00 0.00 33.22 31.12 1xs3 n MET 72 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1xs3 n GLY 73 N 1.14 0.00 0.00 3.03 0.00 -1.25 -4.97 105.19 103.13 1xs3 n GLY 73 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 0.65 0.49 3.77 -0.02 0.00 -1.17 -4.31 105.19 104.58 1xs3 n GLY 74 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 2.21 -2.91 4.61 0.00 0.13 -4.05 120.51 120.49 1xs3 n ALA 75 Ca 0.00 0.31 -0.21 0.00 0.00 0.00 0.00 53.44 53.54 1xs3 n ALA 75 Cb 0.00 -2.40 -0.02 0.00 0.00 0.00 0.00 19.45 17.03 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 -1.14 5.15 -0.03 0.00 1.09 -1.26 -4.91 121.20 120.10 1xs3 s ILE 76 Ca 0.56 -0.97 0.15 0.00 -1.10 0.00 0.00 60.65 59.29 1xs3 s ILE 76 Cb -0.47 -3.82 0.15 0.00 -1.06 0.00 0.00 42.46 37.26 1xs3 s ILE 76 CO 0.62 -0.32 1.37 1.57 -0.10 0.00 0.00 174.94 178.08 1xs3 n HIS 77 N -1.45 0.50 -0.54 3.97 -0.00 -1.26 -2.18 115.22 114.27 1xs3 n HIS 77 Ca -0.08 0.26 -0.02 0.00 -0.00 0.00 0.00 57.72 57.89 1xs3 n HIS 77 Cb 0.57 -0.76 0.00 0.00 -0.00 0.00 0.00 29.99 29.80 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1xs3 n ALA 78 N -1.61 4.12 -2.71 1.57 0.00 -1.26 -4.85 120.51 115.78 1xs3 n ALA 78 Ca -0.01 -0.17 -0.36 0.00 0.00 0.00 0.00 53.44 52.90 1xs3 n ALA 78 Cb 0.26 -1.04 -0.08 0.00 0.00 0.00 0.00 19.45 18.58 1xs3 n ALA 78 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 1xs3 s LEU 79 N -0.18 4.19 -0.32 0.00 1.98 -0.93 -4.11 118.68 119.31 1xs3 s LEU 79 Ca 0.03 0.28 -0.14 0.00 -2.89 0.00 0.00 54.13 51.41 1xs3 s LEU 79 Cb 0.03 -2.19 -0.02 0.00 0.66 0.00 0.00 46.19 44.67 1xs3 s LEU 79 CO -0.00 0.12 0.33 -1.10 -1.89 0.00 0.00 176.35 173.81 1xs3 s GLN 80 N 0.62 3.70 -0.07 1.98 -0.21 -1.11 -5.02 119.66 119.55 1xs3 s GLN 80 Ca 0.10 -0.34 -0.02 0.00 0.02 0.00 0.00 55.36 55.12 1xs3 s GLN 80 Cb -0.12 -3.76 0.04 0.00 1.00 0.00 0.00 33.01 30.17 1xs3 s GLN 80 CO 0.01 -0.42 0.05 -1.17 -2.12 0.00 0.00 175.29 171.65 1xs3 s LEU 81 N 1.97 0.29 -0.07 2.90 1.98 -1.24 -0.66 118.68 123.84 1xs3 s LEU 81 Ca 0.11 -0.10 0.05 0.00 -2.89 0.00 0.00 54.13 51.30 1xs3 s LEU 81 Cb -0.16 -0.22 -0.00 0.00 0.66 0.00 0.00 46.19 46.46 1xs3 s LEU 81 CO 0.11 -0.26 -0.22 -0.54 -1.89 0.00 0.00 176.35 173.55 1xs3 s LYS 82 N 2.12 2.46 -0.30 1.98 3.01 -1.23 -5.03 119.74 122.75 1xs3 s LYS 82 Ca 0.04 -0.78 0.01 0.00 -1.01 0.00 0.00 55.97 54.23 1xs3 s LYS 82 Cb -0.13 -2.00 0.07 0.00 -1.01 0.00 0.00 37.83 34.76 1xs3 s LYS 82 CO -0.05 0.25 -0.01 0.95 0.51 0.00 0.00 175.35 177.00 1xs3 s THR 83 N 0.13 2.62 0.21 2.17 -4.23 -1.26 -2.40 115.64 112.88 1xs3 s THR 83 Ca -0.10 -1.68 0.07 0.00 -1.18 0.00 0.00 61.69 58.80 1xs3 s THR 83 Cb -0.15 -2.61 -0.05 0.00 1.34 0.00 0.00 72.50 71.04 1xs3 s THR 83 CO 0.05 -0.20 -0.11 -0.76 -0.54 0.00 0.00 174.62 173.05 1xs3 s LEU 84 N 1.14 2.52 0.82 4.79 1.43 -1.22 -4.92 118.68 123.24 1xs3 s LEU 84 Ca -0.03 -1.06 -0.11 0.00 -1.03 0.00 0.00 54.13 51.90 1xs3 s LEU 84 Cb -0.20 -0.58 0.09 0.00 0.03 0.00 0.00 46.19 45.53 1xs3 s LEU 84 CO -0.04 -0.25 1.09 0.42 0.23 0.00 0.00 176.35 177.80 1xs3 s THR 85 N -3.08 3.02 -1.53 5.49 -4.23 -1.25 -1.36 115.64 112.70 1xs3 s THR 85 Ca 0.23 0.33 0.15 0.00 -1.18 0.00 0.00 61.69 61.22 1xs3 s THR 85 Cb 0.01 -2.94 0.29 0.00 1.34 0.00 0.00 72.50 71.20 1xs3 s THR 85 CO 0.06 -0.43 1.40 -0.81 -0.54 0.00 0.00 174.62 174.30 1xs3 n PRO 86 N -3.60 0.26 -0.03 3.99 -0.04 -1.25 -2.27 135.00 132.05 1xs3 n PRO 86 Ca 0.07 0.12 -0.05 0.00 -0.04 0.00 0.00 63.50 63.60 1xs3 n PRO 86 Cb 0.55 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.38 1xs3 n PRO 86 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1xs3 n ASP 87 N -1.24 0.51 -2.24 3.54 -0.08 -1.26 -4.24 116.55 111.55 1xs3 n ASP 87 Ca 0.08 0.24 -0.32 0.00 -1.51 0.00 0.00 54.79 53.28 1xs3 n ASP 87 Cb 0.11 0.52 0.07 0.00 2.34 0.00 0.00 41.12 44.15 1xs3 n ASP 87 CO 0.00 0.00 0.00 -1.84 0.12 0.00 0.00 177.20 175.48 1xs3 n GLU 88 N -2.84 2.91 0.00 -0.67 0.28 -0.96 -5.26 120.64 114.11 1xs3 n GLU 88 Ca -0.19 -3.51 0.07 0.00 -0.16 0.00 0.00 57.16 53.37 1xs3 n GLU 88 Cb 0.98 -2.28 0.06 0.00 1.43 0.00 0.00 31.44 31.63 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97