#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs3 h ARG 11 N 0.00 -0.17 -4.61 0.03 2.43 -2.12 -3.35 114.38 106.59 1xs3 h ARG 11 Ca 0.00 0.01 -0.67 0.00 -0.81 0.00 0.00 59.98 58.51 1xs3 h ARG 11 Cb 0.00 0.04 -0.37 0.00 -0.42 0.00 0.00 29.97 29.21 1xs3 h ARG 11 CO 0.00 -0.11 -0.65 0.15 -1.51 0.00 0.00 179.97 177.85 1xs3 s LYS 12 N -6.14 1.74 -0.79 0.20 3.01 -1.26 -5.03 119.74 111.47 1xs3 s LYS 12 Ca -0.14 -1.83 0.02 0.00 -1.01 0.00 0.00 55.97 53.01 1xs3 s LYS 12 Cb 0.11 -3.36 0.19 0.00 -1.01 0.00 0.00 37.83 33.77 1xs3 s LYS 12 CO 0.68 -0.98 0.62 1.03 0.51 0.00 0.00 175.35 177.22 1xs3 s ARG 13 N 1.01 2.84 0.34 1.68 0.52 -1.26 -5.05 118.95 119.03 1xs3 s ARG 13 Ca 0.09 -3.29 -0.06 0.00 -0.52 0.00 0.00 55.73 51.96 1xs3 s ARG 13 Cb -0.21 -3.68 0.08 0.00 0.52 0.00 0.00 34.95 31.67 1xs3 s ARG 13 CO -0.06 -1.27 0.30 -0.35 0.02 0.00 0.00 175.30 173.94 1xs3 n PRO 14 N 2.19 -1.61 -0.44 3.54 -0.04 -1.26 -4.99 135.00 132.39 1xs3 n PRO 14 Ca 0.20 -0.48 0.06 0.00 -0.04 0.00 0.00 63.50 63.24 1xs3 n PRO 14 Cb 0.36 -0.45 0.19 0.00 -0.04 0.00 0.00 33.50 33.56 1xs3 n PRO 14 CO 0.00 0.00 0.00 1.47 -0.04 0.00 0.00 175.50 176.93 1xs3 n LEU 15 N 0.00 3.04 0.00 1.53 -0.00 -1.26 -4.40 117.00 115.91 1xs3 n LEU 15 Ca 0.04 -3.47 0.00 0.00 -0.00 0.00 0.00 56.01 52.58 1xs3 n LEU 15 Cb 0.16 -0.52 0.00 0.00 -0.00 0.00 0.00 43.42 43.06 1xs3 n LEU 15 CO 0.11 1.03 0.00 0.47 -0.00 0.00 0.00 177.39 179.00 1xs3 n ASP 16 N -1.14 0.00 0.09 1.45 8.00 -1.26 -4.52 116.55 119.17 1xs3 n ASP 16 Ca 0.21 0.00 -0.01 0.00 0.71 0.00 0.00 54.79 55.70 1xs3 n ASP 16 Cb 0.77 0.00 0.28 0.00 -0.02 0.00 0.00 41.12 42.15 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 0.00 1.24 -0.24 2.24 0.00 -1.86 -2.61 119.26 118.02 1xs3 h ALA 17 Ca 0.00 -0.33 -0.17 0.00 0.00 0.00 0.00 54.91 54.41 1xs3 h ALA 17 Cb 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1xs3 h ALA 17 CO 0.00 0.51 -0.52 1.49 0.00 0.00 0.00 179.25 180.73 1xs3 h GLU 18 N 0.24 0.78 0.29 0.00 4.81 -1.88 0.31 114.58 119.13 1xs3 h GLU 18 Ca 0.03 -0.51 -0.01 0.00 -0.13 0.00 0.00 59.36 58.74 1xs3 h GLU 18 Cb 0.65 0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.10 1xs3 h GLU 18 CO 0.05 1.14 -0.14 1.79 -0.73 0.00 0.00 179.01 181.12 1xs3 h THR 19 N 0.52 0.73 -0.35 0.32 1.35 -1.76 0.16 112.91 113.88 1xs3 h THR 19 Ca 0.00 -0.10 -0.10 0.00 -0.55 0.00 0.00 66.41 65.67 1xs3 h THR 19 Cb 1.13 0.79 -0.01 0.00 -1.73 0.00 0.00 68.15 68.32 1xs3 h THR 19 CO 0.11 0.02 -0.16 0.16 -0.25 0.00 0.00 175.52 175.40 1xs3 h ILE 20 N -0.44 1.29 -0.37 6.82 3.07 -1.54 -1.13 117.51 125.20 1xs3 h ILE 20 Ca -0.04 -1.28 0.01 0.00 1.55 0.00 0.00 64.86 65.10 1xs3 h ILE 20 Cb 0.33 1.37 -0.02 0.00 -0.27 0.00 0.00 36.82 38.23 1xs3 h ILE 20 CO 0.07 0.42 0.23 -0.09 -1.05 0.00 0.00 178.15 177.73 1xs3 h ARG 21 N 0.52 0.46 -0.51 0.16 2.43 -0.87 -1.51 114.38 115.06 1xs3 h ARG 21 Ca 0.08 -0.03 -0.10 0.00 -0.81 0.00 0.00 59.98 59.13 1xs3 h ARG 21 Cb 0.70 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.13 1xs3 h ARG 21 CO 0.05 0.30 -0.06 0.87 -1.51 0.00 0.00 179.97 179.62 1xs3 h LYS 22 N 0.47 0.94 -0.21 0.20 1.57 -0.66 -0.99 116.57 117.88 1xs3 h LYS 22 Ca 0.14 -0.33 0.04 0.00 -1.87 0.00 0.00 60.65 58.63 1xs3 h LYS 22 Cb -0.03 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.18 1xs3 h LYS 22 CO -0.05 0.99 -0.00 -0.07 -0.57 0.00 0.00 179.45 179.74 1xs3 h LEU 23 N 0.80 -0.09 -0.43 2.94 3.38 -0.88 -0.82 115.31 120.21 1xs3 h LEU 23 Ca 0.14 0.05 -0.10 0.00 0.09 0.00 0.00 57.88 58.06 1xs3 h LEU 23 Cb 0.60 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.43 1xs3 h LEU 23 CO 0.04 -0.02 -0.12 0.40 0.09 0.00 0.00 178.44 178.83 1xs3 h ILE 24 N 0.06 1.27 -0.92 1.22 2.04 -1.23 -1.21 117.51 118.74 1xs3 h ILE 24 Ca 0.10 -1.23 0.09 0.00 1.00 0.00 0.00 64.86 64.82 1xs3 h ILE 24 Cb 0.13 1.18 -0.07 0.00 -0.74 0.00 0.00 36.82 37.32 1xs3 h ILE 24 CO -0.17 0.42 0.57 -0.33 0.00 0.00 0.00 178.15 178.63 1xs3 h GLU 25 N 0.66 0.93 -0.05 2.37 4.39 -0.80 0.24 114.58 122.32 1xs3 h GLU 25 Ca 0.11 -0.06 -0.17 0.00 0.34 0.00 0.00 59.36 59.58 1xs3 h GLU 25 Cb 0.66 -0.21 0.01 0.00 -0.10 0.00 0.00 28.75 29.11 1xs3 h GLU 25 CO 0.05 0.62 -0.62 1.03 -1.16 0.00 0.00 179.01 178.92 1xs3 h SER 26 N 0.96 0.63 0.17 1.42 0.87 -1.03 -3.33 113.55 113.23 1xs3 h SER 26 Ca 0.43 -0.70 -0.01 0.00 -1.23 0.00 0.00 61.79 60.28 1xs3 h SER 26 Cb 0.34 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.11 1xs3 h SER 26 CO -0.23 1.24 -0.08 1.23 -0.53 0.00 0.00 176.83 178.46 1xs3 h GLY 27 N 0.08 -0.24 -1.70 5.77 0.00 -0.68 -3.44 103.07 102.87 1xs3 h GLY 27 Ca -0.06 0.09 -0.49 0.00 0.00 0.00 0.00 47.33 46.87 1xs3 h GLY 27 CO 0.12 -0.09 0.36 1.08 0.00 0.00 0.00 176.54 178.02 1xs3 s LEU 28 N -9.93 3.52 0.00 3.11 1.02 0.81 -5.06 118.68 112.15 1xs3 s LEU 28 Ca -0.14 1.47 0.00 0.00 0.02 0.00 0.00 54.13 55.48 1xs3 s LEU 28 Cb 0.04 -4.44 0.00 0.00 0.02 0.00 0.00 46.19 41.81 1xs3 s LEU 28 CO 0.64 -0.66 0.00 -0.81 0.02 0.00 0.00 176.35 175.54 1xs3 n PRO 29 N -1.93 0.00 -0.94 1.29 -0.04 -1.26 -4.56 135.00 127.56 1xs3 n PRO 29 Ca 0.06 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.43 1xs3 n PRO 29 Cb 0.54 -0.24 0.23 0.00 -0.04 0.00 0.00 33.50 33.99 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 2.53 -2.57 0.54 4.07 -1.26 -4.97 120.64 118.98 1xs3 n GLU 30 Ca 0.00 -3.07 -0.37 0.00 -0.06 0.00 0.00 57.16 53.65 1xs3 n GLU 30 Cb 0.00 -2.02 -0.04 0.00 -0.06 0.00 0.00 31.44 29.31 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1xs3 s ALA 31 N -3.16 3.17 -0.19 4.31 0.00 -1.26 -4.98 121.76 119.65 1xs3 s ALA 31 Ca 0.50 0.71 -0.03 0.00 0.00 0.00 0.00 51.96 53.14 1xs3 s ALA 31 Cb 0.43 -3.27 -0.02 0.00 0.00 0.00 0.00 23.12 20.26 1xs3 s ALA 31 CO 0.07 -0.14 -0.05 0.50 0.00 0.00 0.00 175.76 176.15 1xs3 s ARG 32 N -2.20 3.49 -0.09 0.00 3.52 -0.34 -4.82 118.95 118.52 1xs3 s ARG 32 Ca 0.54 -0.59 0.03 0.00 -0.13 0.00 0.00 55.73 55.58 1xs3 s ARG 32 Cb -0.24 -2.94 0.01 0.00 -1.56 0.00 0.00 34.95 30.22 1xs3 s ARG 32 CO 0.30 0.01 -0.18 0.08 -0.81 0.00 0.00 175.30 174.70 1xs3 s VAL 33 N 0.95 1.62 -0.11 7.11 1.01 -1.26 -0.31 120.40 129.40 1xs3 s VAL 33 Ca -0.00 -0.76 -0.01 0.00 0.00 0.00 0.00 61.98 61.21 1xs3 s VAL 33 Cb -0.15 -1.43 0.03 0.00 0.00 0.00 0.00 36.38 34.83 1xs3 s VAL 33 CO 0.01 0.46 -0.05 -0.62 0.00 0.00 0.00 175.10 174.90 1xs3 s ASP 34 N 0.55 2.12 -0.05 3.32 2.15 -0.29 -4.94 116.67 119.53 1xs3 s ASP 34 Ca -0.16 -0.31 0.04 0.00 0.43 0.00 0.00 52.55 52.56 1xs3 s ASP 34 Cb -0.17 -0.72 -0.00 0.00 -0.30 0.00 0.00 42.92 41.73 1xs3 s ASP 34 CO 0.06 -0.16 -0.16 0.54 -0.17 0.00 0.00 175.17 175.28 1xs3 s VAL 35 N 1.78 1.35 -0.08 1.11 0.11 -1.26 0.33 120.40 123.74 1xs3 s VAL 35 Ca 0.04 -0.66 -0.01 0.00 -2.93 0.00 0.00 61.98 58.42 1xs3 s VAL 35 Cb -0.13 -1.18 0.03 0.00 -1.53 0.00 0.00 36.38 33.57 1xs3 s VAL 35 CO -0.07 0.39 -0.03 -1.10 -3.33 0.00 0.00 175.10 170.97 1xs3 s GLN 36 N 0.16 0.93 0.00 1.54 -0.21 0.10 -4.84 119.66 117.33 1xs3 s GLN 36 Ca -0.06 -0.02 0.00 0.00 0.02 0.00 0.00 55.36 55.30 1xs3 s GLN 36 Cb -0.12 -1.18 0.00 0.00 1.00 0.00 0.00 33.01 32.71 1xs3 s GLN 36 CO 0.03 -0.28 0.00 0.41 -2.12 0.00 0.00 175.29 173.32 1xs3 n GLY 37 N 5.04 0.55 3.59 3.09 0.00 -1.26 -1.55 105.19 114.65 1xs3 n GLY 37 Ca -0.09 -0.97 -0.04 0.00 0.00 0.00 0.00 46.02 44.91 1xs3 n GLY 37 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xs3 s GLU 38 N -0.08 0.39 0.61 1.61 1.03 -1.26 -4.75 118.70 116.26 1xs3 s GLU 38 Ca 0.00 -0.15 -0.17 0.00 0.03 0.00 0.00 54.97 54.67 1xs3 s GLU 38 Cb 0.00 0.18 -0.02 0.00 -0.80 0.00 0.00 34.13 33.48 1xs3 s GLU 38 CO 0.00 -0.17 1.15 0.16 -1.33 0.00 0.00 175.26 175.07 1xs3 s ASP 39 N -2.30 5.22 -0.01 0.83 -4.77 -1.26 -2.94 116.67 111.44 1xs3 s ASP 39 Ca 0.09 2.20 0.00 0.00 -3.30 0.00 0.00 52.55 51.54 1xs3 s ASP 39 Cb -0.01 -2.58 0.00 0.00 -1.09 0.00 0.00 42.92 39.25 1xs3 s ASP 39 CO -0.05 -1.56 0.00 0.61 0.70 0.00 0.00 175.17 174.87 1xs3 n GLY 40 N 0.08 0.33 3.25 2.12 0.00 -1.25 -4.87 105.19 104.84 1xs3 n GLY 40 Ca 0.12 -0.01 -0.10 0.00 0.00 0.00 0.00 46.02 46.04 1xs3 n GLY 40 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1xs3 s VAL 41 N -1.64 0.09 -0.44 1.61 1.01 -1.15 -4.43 120.40 115.44 1xs3 s VAL 41 Ca 0.00 -1.63 -0.28 0.00 0.00 0.00 0.00 61.98 60.06 1xs3 s VAL 41 Cb 0.00 -1.92 0.01 0.00 0.00 0.00 0.00 36.38 34.46 1xs3 s VAL 41 CO 0.00 -0.39 1.46 -1.38 0.00 0.00 0.00 175.10 174.79 1xs3 s HIS 42 N -4.00 2.31 0.32 5.22 -3.43 -1.26 -4.35 115.29 110.09 1xs3 s HIS 42 Ca 0.20 0.64 0.06 0.00 -0.80 0.00 0.00 55.06 55.15 1xs3 s HIS 42 Cb 0.05 -4.31 -0.06 0.00 -1.43 0.00 0.00 32.58 26.83 1xs3 s HIS 42 CO 0.01 -2.07 -0.01 -0.59 -2.00 0.00 0.00 174.74 170.08 1xs3 s PHE 43 N 5.77 2.09 -0.18 0.38 -0.12 -1.26 -4.83 117.98 119.84 1xs3 s PHE 43 Ca 0.61 -0.77 0.01 0.00 -0.05 0.00 0.00 56.93 56.73 1xs3 s PHE 43 Cb -0.14 -1.31 0.02 0.00 -0.63 0.00 0.00 43.02 40.96 1xs3 s PHE 43 CO 0.31 0.24 -0.19 -1.21 -0.05 0.00 0.00 175.22 174.32 1xs3 s GLU 44 N -3.77 3.02 -0.17 1.99 2.02 -0.60 -2.65 118.70 118.54 1xs3 s GLU 44 Ca 0.33 -0.82 -0.00 0.00 0.02 0.00 0.00 54.97 54.50 1xs3 s GLU 44 Cb 0.06 -2.60 0.04 0.00 0.10 0.00 0.00 34.13 31.74 1xs3 s GLU 44 CO 0.14 -0.20 -0.06 0.00 0.02 0.00 0.00 175.26 175.16 1xs3 s ALA 45 N 1.29 1.57 -0.24 5.21 0.00 -0.03 -0.73 121.76 128.84 1xs3 s ALA 45 Ca 0.05 -0.89 -0.06 0.00 0.00 0.00 0.00 51.96 51.06 1xs3 s ALA 45 Cb -0.13 -1.14 -0.02 0.00 0.00 0.00 0.00 23.12 21.83 1xs3 s ALA 45 CO -0.12 -0.78 0.03 0.99 0.00 0.00 0.00 175.76 175.89 1xs3 s THR 46 N 1.59 3.94 -0.08 0.00 2.01 0.15 -3.68 115.64 119.58 1xs3 s THR 46 Ca 0.01 -0.34 0.01 0.00 0.31 0.00 0.00 61.69 61.68 1xs3 s THR 46 Cb -0.15 -2.85 -0.02 0.00 0.01 0.00 0.00 72.50 69.48 1xs3 s THR 46 CO -0.08 0.34 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.39 1xs3 s VAL 47 N 1.56 3.30 -0.09 3.82 1.01 -1.01 -1.13 120.40 127.85 1xs3 s VAL 47 Ca 0.06 -0.61 0.01 0.00 0.00 0.00 0.00 61.98 61.43 1xs3 s VAL 47 Cb -0.15 -2.34 0.02 0.00 0.00 0.00 0.00 36.38 33.90 1xs3 s VAL 47 CO 0.01 0.57 -0.11 0.54 0.00 0.00 0.00 175.10 176.11 1xs3 s VAL 48 N -0.38 1.12 -0.04 2.92 0.11 0.58 -3.46 120.40 121.24 1xs3 s VAL 48 Ca 0.05 -0.42 -0.31 0.00 -2.93 0.00 0.00 61.98 58.37 1xs3 s VAL 48 Cb -0.12 -1.07 0.11 0.00 -1.53 0.00 0.00 36.38 33.77 1xs3 s VAL 48 CO 0.02 0.37 1.14 -0.94 -3.33 0.00 0.00 175.10 172.35 1xs3 s SER 49 N 1.11 -0.16 0.50 3.54 1.04 -0.66 -1.20 113.70 117.88 1xs3 s SER 49 Ca -0.06 -0.11 0.29 0.00 0.48 0.00 0.00 55.95 56.55 1xs3 s SER 49 Cb -0.14 0.25 1.21 0.00 0.10 0.00 0.00 66.02 67.44 1xs3 s SER 49 CO -0.02 -0.44 1.94 1.55 0.98 0.00 0.00 173.24 177.25 1xs3 h PRO 50 N 2.00 0.00 -0.93 4.02 0.13 -1.90 -3.18 132.00 132.15 1xs3 h PRO 50 Ca -0.21 0.00 0.23 0.00 -0.87 0.00 0.00 66.00 65.16 1xs3 h PRO 50 Cb 1.20 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.20 1xs3 h PRO 50 CO 0.26 0.12 0.44 0.00 -0.23 0.00 0.00 178.00 178.59 1xs3 h ALA 51 N 1.88 1.54 -0.46 -0.56 0.00 -1.95 0.43 119.26 120.13 1xs3 h ALA 51 Ca -0.00 0.16 -0.28 0.00 0.00 0.00 0.00 54.91 54.78 1xs3 h ALA 51 Cb 0.58 0.13 -0.14 0.00 0.00 0.00 0.00 17.79 18.36 1xs3 h ALA 51 CO 0.02 -0.35 0.37 1.19 0.00 0.00 0.00 179.25 180.47 1xs3 n PHE 52 N -5.02 1.47 -1.64 0.00 3.01 -1.20 -4.83 117.46 109.25 1xs3 n PHE 52 Ca 0.24 -1.61 -0.44 0.00 1.01 0.00 0.00 57.45 56.65 1xs3 n PHE 52 Cb 0.70 -0.79 -0.01 0.00 -0.01 0.00 0.00 39.48 39.36 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 0.11 1.87 0.00 -4.37 3.14 0.15 -3.78 118.33 115.45 1xs3 n VAL 53 Ca 0.29 -0.47 0.00 0.00 -2.96 0.00 0.00 64.34 61.20 1xs3 n VAL 53 Cb 0.77 -1.24 0.00 0.00 -1.06 0.00 0.00 33.84 32.31 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 1.16 0.22 3.12 7.55 0.00 -1.26 -4.17 105.19 111.81 1xs3 n GLY 54 Ca 0.08 0.60 -0.33 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 2.41 -0.26 1.61 0.00 -1.26 -5.01 119.74 117.23 1xs3 s LYS 55 Ca 0.00 -1.25 -0.28 0.00 0.00 0.00 0.00 55.97 54.44 1xs3 s LYS 55 Cb 0.00 -2.97 -0.05 0.00 0.00 0.00 0.00 37.83 34.81 1xs3 s LYS 55 CO 0.00 -0.54 2.26 0.00 0.00 0.00 0.00 175.35 177.06 1xs3 s ALA 56 N 1.18 2.54 0.79 0.59 0.00 -1.25 -4.95 121.76 120.67 1xs3 s ALA 56 Ca -0.06 0.66 -0.11 0.00 0.00 0.00 0.00 51.96 52.46 1xs3 s ALA 56 Cb -0.19 -4.12 0.07 0.00 0.00 0.00 0.00 23.12 18.88 1xs3 s ALA 56 CO -0.04 -3.07 1.09 -1.25 0.00 0.00 0.00 175.76 172.49 1xs3 s PRO 57 N 6.68 2.09 0.57 0.00 0.04 -1.26 -4.79 135.00 138.34 1xs3 s PRO 57 Ca 1.00 1.12 0.28 0.00 0.04 0.00 0.00 61.00 63.44 1xs3 s PRO 57 Cb -0.31 -1.88 1.53 0.00 0.04 0.00 0.00 34.50 33.88 1xs3 s PRO 57 CO 0.34 -1.74 2.01 1.25 0.04 0.00 0.00 177.00 178.89 1xs3 h LEU 58 N -1.20 0.00 0.24 -3.56 5.85 -1.98 -1.56 115.31 113.10 1xs3 h LEU 58 Ca -0.44 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.26 1xs3 h LEU 58 Cb 1.24 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.27 1xs3 h LEU 58 CO 0.52 0.00 -0.12 0.00 -0.34 0.00 0.00 178.44 178.50 1xs3 h ALA 59 N 1.66 -0.33 -0.37 1.25 0.00 -1.98 0.13 119.26 119.62 1xs3 h ALA 59 Ca 0.17 -0.07 -0.14 0.00 0.00 0.00 0.00 54.91 54.87 1xs3 h ALA 59 Cb 0.84 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1xs3 h ALA 59 CO -0.00 -0.68 -0.31 0.00 0.00 0.00 0.00 179.25 178.25 1xs3 h ARG 60 N -0.33 0.86 0.29 0.00 2.47 -1.67 -0.23 114.38 115.77 1xs3 h ARG 60 Ca -0.03 -0.43 -0.01 0.00 -1.26 0.00 0.00 59.98 58.24 1xs3 h ARG 60 Cb 0.25 0.01 -0.00 0.00 -1.65 0.00 0.00 29.97 28.57 1xs3 h ARG 60 CO 0.05 1.08 -0.18 1.25 0.56 0.00 0.00 179.97 182.73 1xs3 h HIS 61 N 0.66 -0.47 -0.28 3.04 2.76 -1.26 -1.22 115.15 118.37 1xs3 h HIS 61 Ca 0.06 -0.01 -0.09 0.00 -2.20 0.00 0.00 60.37 58.13 1xs3 h HIS 61 Cb 0.90 0.17 -0.01 0.00 1.55 0.00 0.00 27.41 30.01 1xs3 h HIS 61 CO 0.06 -0.28 -0.22 0.00 -1.30 0.00 0.00 177.93 176.19 1xs3 h ARG 62 N -0.45 0.53 0.07 5.26 3.08 -0.78 -2.20 114.38 119.90 1xs3 h ARG 62 Ca -0.03 -0.19 0.01 0.00 0.07 0.00 0.00 59.98 59.83 1xs3 h ARG 62 Cb 0.38 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 1xs3 h ARG 62 CO 0.03 0.72 -0.10 1.98 -1.07 0.00 0.00 179.97 181.54 1xs3 h MET 63 N 0.47 -0.19 -0.40 0.04 4.05 -0.74 0.69 114.93 118.85 1xs3 h MET 63 Ca 0.07 0.01 -0.03 0.00 -0.28 0.00 0.00 59.70 59.47 1xs3 h MET 63 Cb 0.65 0.04 -0.02 0.00 -0.80 0.00 0.00 31.60 31.48 1xs3 h MET 63 CO 0.05 -0.13 0.12 -0.39 0.23 0.00 0.00 176.91 176.79 1xs3 h VAL 64 N -0.20 1.22 -0.90 -5.77 -1.51 -1.17 0.25 116.25 108.16 1xs3 h VAL 64 Ca 0.01 -0.71 0.03 0.00 -1.23 0.00 0.00 66.70 64.80 1xs3 h VAL 64 Cb 0.21 0.92 -0.05 0.00 -2.13 0.00 0.00 31.29 30.24 1xs3 h VAL 64 CO -0.05 0.25 0.60 1.88 -1.23 0.00 0.00 177.57 179.02 1xs3 h TYR 65 N 0.51 1.11 -0.00 5.19 0.05 -1.19 -0.28 116.97 122.35 1xs3 h TYR 65 Ca 0.13 0.03 -0.19 0.00 0.05 0.00 0.00 58.73 58.74 1xs3 h TYR 65 Cb 0.26 -0.37 -0.01 0.00 1.01 0.00 0.00 36.73 37.62 1xs3 h TYR 65 CO 0.01 0.66 -0.85 0.00 -1.05 0.00 0.00 178.16 176.93 1xs3 h ALA 66 N 1.46 0.54 0.00 3.88 0.00 -0.62 -2.79 119.26 121.73 1xs3 h ALA 66 Ca 0.35 -0.71 -0.09 0.00 0.00 0.00 0.00 54.91 54.47 1xs3 h ALA 66 Cb -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1xs3 h ALA 66 CO -0.10 0.90 -0.41 0.00 0.00 0.00 0.00 179.25 179.64 1xs3 h THR 67 N 0.12 1.00 0.00 0.00 1.03 -0.20 -2.72 112.91 112.14 1xs3 h THR 67 Ca -0.04 -1.58 0.00 0.00 -0.01 0.00 0.00 66.41 64.78 1xs3 h THR 67 Cb 1.47 1.93 0.00 0.00 -1.07 0.00 0.00 68.15 70.48 1xs3 h THR 67 CO 0.13 0.40 -0.45 0.00 -0.01 0.00 0.00 175.52 175.59 1xs3 n LEU 68 N -3.63 0.46 -3.18 0.00 -0.00 -0.19 -4.71 117.00 105.76 1xs3 n LEU 68 Ca -0.01 0.08 -0.13 0.00 -0.00 0.00 0.00 56.01 55.96 1xs3 n LEU 68 Cb 0.51 -0.27 0.01 0.00 -0.00 0.00 0.00 43.42 43.67 1xs3 n LEU 68 CO 0.38 0.09 0.05 0.61 -0.00 0.00 0.00 177.39 178.52 1xs3 n GLY 69 N 1.48 -1.05 0.13 1.47 0.00 -1.03 -4.94 105.19 101.26 1xs3 n GLY 69 Ca 0.05 0.88 -0.22 0.00 0.00 0.00 0.00 46.02 46.74 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 -1.14 0.70 0.00 1.61 0.28 -1.23 -4.16 120.64 116.72 1xs3 n GLU 70 Ca -0.02 0.32 0.13 0.00 -0.16 0.00 0.00 57.16 57.43 1xs3 n GLU 70 Cb 0.55 -1.69 0.45 0.00 1.43 0.00 0.00 31.44 32.18 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 -3.70 0.23 0.10 -1.84 -0.00 -1.26 0.08 117.00 110.61 1xs3 n LEU 71 Ca -0.34 0.28 0.11 0.00 -0.00 0.00 0.00 56.01 56.07 1xs3 n LEU 71 Cb 0.96 -0.39 0.45 0.00 -0.00 0.00 0.00 43.42 44.45 1xs3 n LEU 71 CO 0.35 0.05 0.85 0.23 -0.00 0.00 0.00 177.39 178.87 1xs3 n MET 72 N -1.52 0.17 0.00 1.96 2.81 -1.26 -3.42 117.12 115.86 1xs3 n MET 72 Ca 0.06 0.33 0.00 0.00 -1.81 0.00 0.00 57.70 56.29 1xs3 n MET 72 Cb 0.34 -1.78 0.00 0.00 -0.71 0.00 0.00 33.22 31.07 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 0.34 0.59 0.04 3.03 0.00 -1.22 -4.99 105.19 102.99 1xs3 n GLY 73 Ca 0.03 0.00 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 1.07 1.40 3.76 -0.02 0.00 -1.10 -3.94 105.19 106.37 1xs3 n GLY 74 Ca 0.00 -0.02 -0.40 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.45 2.09 -2.01 4.61 0.00 0.11 -4.45 120.51 120.40 1xs3 n ALA 75 Ca 0.00 0.26 -0.29 0.00 0.00 0.00 0.00 53.44 53.41 1xs3 n ALA 75 Cb 0.01 -2.40 0.01 0.00 0.00 0.00 0.00 19.45 17.08 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 -1.18 4.56 -0.80 0.00 1.09 -1.26 -4.84 121.20 118.77 1xs3 s ILE 76 Ca 0.60 0.57 0.03 0.00 -1.10 0.00 0.00 60.65 60.75 1xs3 s ILE 76 Cb -0.45 -3.80 0.03 0.00 -1.06 0.00 0.00 42.46 37.18 1xs3 s ILE 76 CO 0.58 -0.95 1.04 1.57 -0.10 0.00 0.00 174.94 177.08 1xs3 n HIS 77 N -2.62 0.09 -0.69 3.97 -0.00 -1.26 -3.28 115.22 111.43 1xs3 n HIS 77 Ca 0.04 0.05 -0.07 0.00 -0.00 0.00 0.00 57.72 57.74 1xs3 n HIS 77 Cb 0.55 -0.53 -0.10 0.00 -0.00 0.00 0.00 29.99 29.90 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 -1.49 4.81 -2.82 1.57 0.00 -1.26 -4.83 120.51 116.48 1xs3 n ALA 78 Ca -0.00 -1.09 -0.35 0.00 0.00 0.00 0.00 53.44 52.00 1xs3 n ALA 78 Cb 0.05 -2.04 -0.10 0.00 0.00 0.00 0.00 19.45 17.36 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 0.00 3.72 -0.27 0.00 2.96 -1.21 -3.98 118.68 119.91 1xs3 s LEU 79 Ca 0.40 0.10 -0.04 0.00 -0.22 0.00 0.00 54.13 54.36 1xs3 s LEU 79 Cb 0.19 -1.91 0.01 0.00 0.50 0.00 0.00 46.19 44.99 1xs3 s LEU 79 CO 0.00 0.24 0.01 -1.10 -1.32 0.00 0.00 176.35 174.18 1xs3 s GLN 80 N -0.05 3.01 -0.02 1.98 -1.52 -1.09 -5.04 119.66 116.94 1xs3 s GLN 80 Ca 0.05 -0.88 -0.00 0.00 -1.95 0.00 0.00 55.36 52.58 1xs3 s GLN 80 Cb -0.12 -3.18 0.03 0.00 -0.22 0.00 0.00 33.01 29.52 1xs3 s GLN 80 CO 0.01 -0.40 0.02 -1.17 -0.25 0.00 0.00 175.29 173.51 1xs3 s LEU 81 N 1.43 1.05 -0.04 2.90 0.20 -1.26 -0.85 118.68 122.10 1xs3 s LEU 81 Ca 0.02 0.03 0.05 0.00 0.69 0.00 0.00 54.13 54.92 1xs3 s LEU 81 Cb -0.17 -0.11 -0.01 0.00 -0.43 0.00 0.00 46.19 45.47 1xs3 s LEU 81 CO -0.01 -0.13 -0.20 -0.54 -0.29 0.00 0.00 176.35 175.18 1xs3 s LYS 82 N 1.12 2.04 -0.29 1.98 -0.14 -1.24 -5.03 119.74 118.18 1xs3 s LYS 82 Ca -0.08 -0.73 0.03 0.00 -1.36 0.00 0.00 55.97 53.82 1xs3 s LYS 82 Cb -0.13 -1.78 0.07 0.00 -1.68 0.00 0.00 37.83 34.31 1xs3 s LYS 82 CO -0.03 0.32 -0.05 0.95 -0.76 0.00 0.00 175.35 175.79 1xs3 s THR 83 N -0.11 2.29 0.25 2.17 -4.23 -1.26 -2.40 115.64 112.35 1xs3 s THR 83 Ca -0.02 -1.83 0.08 0.00 -1.18 0.00 0.00 61.69 58.74 1xs3 s THR 83 Cb -0.12 -2.45 -0.05 0.00 1.34 0.00 0.00 72.50 71.22 1xs3 s THR 83 CO 0.02 -0.21 -0.13 -0.76 -0.54 0.00 0.00 174.62 173.00 1xs3 s LEU 84 N 1.06 2.55 0.85 4.79 1.02 -1.23 -4.81 118.68 122.91 1xs3 s LEU 84 Ca -0.03 -1.08 -0.11 0.00 0.02 0.00 0.00 54.13 52.93 1xs3 s LEU 84 Cb -0.20 -0.75 0.10 0.00 0.02 0.00 0.00 46.19 45.36 1xs3 s LEU 84 CO -0.06 -0.19 1.09 0.42 0.02 0.00 0.00 176.35 177.64 1xs3 s THR 85 N -2.89 2.85 -0.74 5.49 -4.23 -1.25 -1.66 115.64 113.22 1xs3 s THR 85 Ca 0.26 0.28 0.19 0.00 -1.18 0.00 0.00 61.69 61.24 1xs3 s THR 85 Cb -0.00 -2.87 0.18 0.00 1.34 0.00 0.00 72.50 71.15 1xs3 s THR 85 CO 0.10 -0.36 1.58 -0.81 -0.54 0.00 0.00 174.62 174.59 1xs3 n PRO 86 N -3.68 0.10 0.06 3.99 -0.04 -1.25 -2.64 135.00 131.54 1xs3 n PRO 86 Ca 0.07 0.34 -0.13 0.00 -0.04 0.00 0.00 63.50 63.74 1xs3 n PRO 86 Cb 0.56 -1.69 -0.04 0.00 -0.04 0.00 0.00 33.50 32.29 1xs3 n PRO 86 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1xs3 h ASP 87 N 0.00 0.54 -0.40 3.54 3.32 -1.94 -3.25 116.42 118.23 1xs3 h ASP 87 Ca 0.00 -0.42 -0.15 0.00 0.02 0.00 0.00 57.03 56.48 1xs3 h ASP 87 Cb 0.30 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 1xs3 h ASP 87 CO 0.00 1.21 -0.35 -0.33 -1.72 0.00 0.00 179.24 178.04 1xs3 h GLU 88 N 0.25 0.95 0.00 3.56 4.39 -1.88 -3.55 114.58 118.29 1xs3 h GLU 88 Ca -0.07 -0.48 0.00 0.00 0.34 0.00 0.00 59.36 59.15 1xs3 h GLU 88 Cb 1.53 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 30.19 1xs3 h GLU 88 CO 0.16 1.14 0.00 0.00 -1.16 0.00 0.00 179.01 179.15