#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 0.01 -1.94 2.12 2.43 -2.13 -3.48 114.38 111.38 1xs3 h ARG 11 Ca 0.00 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.12 1xs3 h ARG 11 Cb 0.00 0.00 -0.20 0.00 -0.42 0.00 0.00 29.97 29.35 1xs3 h ARG 11 CO 0.00 1.01 0.22 0.21 -1.51 0.00 0.00 179.97 179.89 1xs3 s LYS 12 N -2.25 0.92 -0.66 0.20 2.20 -1.26 -5.11 119.74 113.78 1xs3 s LYS 12 Ca -0.20 0.49 0.05 0.00 -0.36 0.00 0.00 55.97 55.94 1xs3 s LYS 12 Cb -0.02 0.44 0.16 0.00 -1.51 0.00 0.00 37.83 36.91 1xs3 s LYS 12 CO 0.68 -0.23 0.45 1.03 -0.36 0.00 0.00 175.35 176.91 1xs3 s ARG 13 N -0.64 2.33 -0.02 4.03 0.52 -1.26 -4.94 118.95 118.96 1xs3 s ARG 13 Ca -0.06 -3.18 -0.25 0.00 -0.52 0.00 0.00 55.73 51.72 1xs3 s ARG 13 Cb -0.02 -3.34 -0.19 0.00 0.52 0.00 0.00 34.95 31.92 1xs3 s ARG 13 CO 0.06 -1.26 1.20 -1.00 0.02 0.00 0.00 175.30 174.32 1xs3 h PRO 14 N 5.60 -0.10 -5.34 3.54 0.13 -1.99 -3.48 132.00 130.37 1xs3 h PRO 14 Ca 0.11 0.01 -0.28 0.00 -0.87 0.00 0.00 66.00 64.96 1xs3 h PRO 14 Cb 0.78 0.02 0.17 0.00 0.13 0.00 0.00 31.00 32.10 1xs3 h PRO 14 CO 0.70 0.36 -0.74 -0.11 -0.23 0.00 0.00 178.00 177.98 1xs3 n LEU 15 N -4.91 -4.35 0.00 1.56 7.94 -1.26 -4.94 117.00 111.04 1xs3 n LEU 15 Ca -0.08 -0.60 0.00 0.00 -1.11 0.00 0.00 56.01 54.22 1xs3 n LEU 15 Cb 0.25 -2.95 0.00 0.00 0.53 0.00 0.00 43.42 41.25 1xs3 n LEU 15 CO 0.32 0.27 0.00 0.47 -1.11 0.00 0.00 177.39 177.34 1xs3 n ASP 16 N -3.01 0.00 0.03 1.96 8.00 -1.26 -4.71 116.55 117.56 1xs3 n ASP 16 Ca -0.20 0.00 -0.04 0.00 0.71 0.00 0.00 54.79 55.25 1xs3 n ASP 16 Cb 0.64 0.00 0.18 0.00 -0.02 0.00 0.00 41.12 41.92 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 1.03 -0.06 2.24 0.00 -1.87 -2.10 119.26 118.50 1xs3 h ALA 17 Ca 0.00 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.50 1xs3 h ALA 17 Cb 0.00 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.68 1xs3 h ALA 17 CO 0.00 0.59 -0.07 1.49 0.00 0.00 0.00 179.25 181.26 1xs3 h GLU 18 N 0.39 0.15 0.07 0.00 4.81 -1.90 -0.03 114.58 118.06 1xs3 h GLU 18 Ca 0.05 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1xs3 h GLU 18 Cb 0.77 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.15 1xs3 h GLU 18 CO 0.06 0.61 -0.06 0.00 -0.73 0.00 0.00 179.01 178.89 1xs3 h THR 19 N -0.31 0.85 -0.65 0.32 1.03 -1.83 0.37 112.91 112.69 1xs3 h THR 19 Ca 0.01 0.00 -0.07 0.00 -0.01 0.00 0.00 66.41 66.34 1xs3 h THR 19 Cb 0.59 0.85 -0.03 0.00 -1.07 0.00 0.00 68.15 68.50 1xs3 h THR 19 CO 0.02 0.00 0.14 0.16 -0.01 0.00 0.00 175.52 175.82 1xs3 h ILE 20 N -0.15 1.26 -0.36 0.00 -0.00 -1.45 -1.70 117.51 115.11 1xs3 h ILE 20 Ca 0.00 -0.98 -0.00 0.00 -0.00 0.00 0.00 64.86 63.88 1xs3 h ILE 20 Cb 0.14 0.63 -0.02 0.00 -0.00 0.00 0.00 36.82 37.58 1xs3 h ILE 20 CO -0.02 0.37 0.21 -0.09 -0.00 0.00 0.00 178.15 178.62 1xs3 h ARG 21 N 0.98 0.48 -0.58 0.16 2.43 -0.75 -1.75 114.38 115.37 1xs3 h ARG 21 Ca 0.20 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.29 1xs3 h ARG 21 Cb 0.39 -0.10 -0.03 0.00 -0.42 0.00 0.00 29.97 29.82 1xs3 h ARG 21 CO 0.01 0.37 0.21 0.87 -1.51 0.00 0.00 179.97 179.92 1xs3 h LYS 22 N 0.46 0.88 -0.20 0.20 1.57 -0.79 -1.14 116.57 117.54 1xs3 h LYS 22 Ca 0.13 -0.17 0.03 0.00 -1.87 0.00 0.00 60.65 58.77 1xs3 h LYS 22 Cb 0.01 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 1xs3 h LYS 22 CO -0.02 0.77 0.03 -0.07 -0.57 0.00 0.00 179.45 179.58 1xs3 h LEU 23 N 0.80 -0.01 -0.27 2.94 3.38 -1.04 -0.94 115.31 120.17 1xs3 h LEU 23 Ca 0.19 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.18 1xs3 h LEU 23 Cb 0.23 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 1xs3 h LEU 23 CO -0.01 0.02 0.11 0.40 0.09 0.00 0.00 178.44 179.05 1xs3 h ILE 24 N 0.11 1.17 -0.99 1.22 1.08 -1.19 -1.25 117.51 117.66 1xs3 h ILE 24 Ca 0.09 -0.52 0.11 0.00 -0.39 0.00 0.00 64.86 64.15 1xs3 h ILE 24 Cb 0.09 1.02 -0.08 0.00 -3.07 0.00 0.00 36.82 34.79 1xs3 h ILE 24 CO -0.13 0.18 0.62 -0.33 -0.69 0.00 0.00 178.15 177.80 1xs3 h GLU 25 N 0.28 0.98 -0.25 2.37 4.39 -0.93 0.27 114.58 121.69 1xs3 h GLU 25 Ca 0.09 -0.06 -0.11 0.00 0.34 0.00 0.00 59.36 59.62 1xs3 h GLU 25 Cb 0.18 -0.22 -0.00 0.00 -0.10 0.00 0.00 28.75 28.60 1xs3 h GLU 25 CO -0.01 0.65 -0.28 1.03 -1.16 0.00 0.00 179.01 179.24 1xs3 h SER 26 N 1.01 0.68 -0.05 1.42 0.87 -0.91 -3.29 113.55 113.29 1xs3 h SER 26 Ca 0.48 -0.49 -0.01 0.00 -1.23 0.00 0.00 61.79 60.55 1xs3 h SER 26 Cb 0.42 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 62.19 1xs3 h SER 26 CO -0.25 1.03 0.00 1.23 -0.53 0.00 0.00 176.83 178.31 1xs3 h GLY 27 N 0.35 0.10 -1.62 5.77 0.00 -0.40 -3.44 103.07 103.84 1xs3 h GLY 27 Ca 0.04 -0.07 -0.49 0.00 0.00 0.00 0.00 47.33 46.80 1xs3 h GLY 27 CO 0.07 0.07 0.37 1.08 0.00 0.00 0.00 176.54 178.13 1xs3 s LEU 28 N -9.58 3.46 0.00 3.11 2.01 0.86 -5.06 118.68 113.47 1xs3 s LEU 28 Ca -0.15 1.46 0.00 0.00 0.01 0.00 0.00 54.13 55.45 1xs3 s LEU 28 Cb 0.04 -4.45 0.00 0.00 0.01 0.00 0.00 46.19 41.80 1xs3 s LEU 28 CO 0.69 -0.71 0.00 -0.81 1.01 0.00 0.00 176.35 176.53 1xs3 n PRO 29 N -2.12 0.00 -0.98 1.29 -0.04 -1.26 -4.57 135.00 127.32 1xs3 n PRO 29 Ca 0.06 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.40 1xs3 n PRO 29 Cb 0.54 -0.24 0.20 0.00 -0.04 0.00 0.00 33.50 33.96 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 2.07 -2.48 0.54 1.02 -1.26 -4.97 120.64 115.57 1xs3 n GLU 30 Ca 0.00 -3.11 -0.41 0.00 -0.02 0.00 0.00 57.16 53.61 1xs3 n GLU 30 Cb 0.00 -1.97 -0.03 0.00 -0.02 0.00 0.00 31.44 29.41 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 -3.26 3.37 -0.40 0.62 0.00 -1.26 -4.95 121.76 115.89 1xs3 s ALA 31 Ca 0.50 0.82 -0.15 0.00 0.00 0.00 0.00 51.96 53.13 1xs3 s ALA 31 Cb 0.44 -3.39 0.01 0.00 0.00 0.00 0.00 23.12 20.17 1xs3 s ALA 31 CO 0.05 -0.31 0.29 0.50 0.00 0.00 0.00 175.76 176.28 1xs3 s ARG 32 N 0.29 3.08 -0.17 0.00 6.06 -0.15 -4.78 118.95 123.29 1xs3 s ARG 32 Ca 0.53 -0.94 -0.01 0.00 -2.50 0.00 0.00 55.73 52.81 1xs3 s ARG 32 Cb -0.29 -3.94 -0.01 0.00 0.06 0.00 0.00 34.95 30.77 1xs3 s ARG 32 CO 0.32 -0.69 -0.10 0.08 -2.50 0.00 0.00 175.30 172.41 1xs3 s VAL 33 N 1.69 3.07 -0.10 7.11 1.01 -1.26 -0.96 120.40 130.96 1xs3 s VAL 33 Ca 0.05 -0.62 -0.02 0.00 0.00 0.00 0.00 61.98 61.39 1xs3 s VAL 33 Cb -0.19 -2.34 0.03 0.00 0.00 0.00 0.00 36.38 33.89 1xs3 s VAL 33 CO 0.10 0.49 -0.00 -0.62 0.00 0.00 0.00 175.10 175.07 1xs3 s ASP 34 N 0.89 1.90 -0.03 3.32 -1.08 -0.33 -4.95 116.67 116.39 1xs3 s ASP 34 Ca -0.03 -0.24 0.03 0.00 -0.52 0.00 0.00 52.55 51.79 1xs3 s ASP 34 Cb -0.15 -0.51 -0.00 0.00 -1.46 0.00 0.00 42.92 40.80 1xs3 s ASP 34 CO -0.00 -0.21 -0.12 0.54 0.52 0.00 0.00 175.17 175.91 1xs3 s VAL 35 N 1.92 0.97 -0.09 1.11 0.11 -1.26 0.24 120.40 123.41 1xs3 s VAL 35 Ca 0.04 -0.47 -0.01 0.00 -2.93 0.00 0.00 61.98 58.61 1xs3 s VAL 35 Cb -0.13 -0.85 0.03 0.00 -1.53 0.00 0.00 36.38 33.90 1xs3 s VAL 35 CO -0.06 0.29 -0.03 0.00 -3.33 0.00 0.00 175.10 171.97 1xs3 s GLN 36 N 0.08 0.95 0.00 1.54 -2.07 0.14 -4.77 119.66 115.53 1xs3 s GLN 36 Ca -0.02 -0.03 0.00 0.00 -1.82 0.00 0.00 55.36 53.49 1xs3 s GLN 36 Cb -0.09 -1.19 0.00 0.00 -1.09 0.00 0.00 33.01 30.64 1xs3 s GLN 36 CO 0.01 -0.29 0.00 0.41 -1.32 0.00 0.00 175.29 174.10 1xs3 n GLY 37 N 5.05 0.08 3.71 2.60 0.00 -1.26 -1.64 105.19 113.73 1xs3 n GLY 37 Ca -0.09 -1.04 -0.10 0.00 0.00 0.00 0.00 46.02 44.78 1xs3 n GLY 37 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xs3 s GLU 38 N -2.00 2.04 0.24 1.61 2.02 -1.26 -4.66 118.70 116.68 1xs3 s GLU 38 Ca 0.00 -1.46 -0.30 0.00 0.02 0.00 0.00 54.97 53.23 1xs3 s GLU 38 Cb 0.00 0.56 -0.09 0.00 0.10 0.00 0.00 34.13 34.70 1xs3 s GLU 38 CO 0.00 -0.92 0.94 0.34 0.02 0.00 0.00 175.26 175.64 1xs3 s ASP 39 N -3.09 7.64 -0.73 -0.19 -1.08 -1.26 -3.58 116.67 114.38 1xs3 s ASP 39 Ca 0.20 1.94 0.00 0.00 -0.52 0.00 0.00 52.55 54.17 1xs3 s ASP 39 Cb -0.04 -2.61 0.00 0.00 -1.46 0.00 0.00 42.92 38.82 1xs3 s ASP 39 CO 0.13 0.16 0.00 0.61 0.52 0.00 0.00 175.17 176.59 1xs3 n GLY 40 N 1.51 0.45 3.36 2.66 0.00 -1.26 -4.85 105.19 107.06 1xs3 n GLY 40 Ca -0.02 -0.62 -0.09 0.00 0.00 0.00 0.00 46.02 45.28 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 -2.34 0.06 -0.48 1.61 0.11 -1.23 -4.71 120.40 113.41 1xs3 s VAL 41 Ca 0.00 -1.26 -0.28 0.00 -2.93 0.00 0.00 61.98 57.50 1xs3 s VAL 41 Cb 0.00 -1.75 0.01 0.00 -1.53 0.00 0.00 36.38 33.11 1xs3 s VAL 41 CO 0.00 -0.29 1.45 -1.38 -3.33 0.00 0.00 175.10 171.55 1xs3 s HIS 42 N -3.94 2.29 0.33 1.54 -3.43 -1.26 -4.36 115.29 106.45 1xs3 s HIS 42 Ca 0.15 0.59 0.07 0.00 -0.80 0.00 0.00 55.06 55.06 1xs3 s HIS 42 Cb 0.03 -4.33 -0.07 0.00 -1.43 0.00 0.00 32.58 26.78 1xs3 s HIS 42 CO -0.01 -2.04 -0.02 -0.59 -2.00 0.00 0.00 174.74 170.07 1xs3 s PHE 43 N 5.95 2.17 -0.17 0.38 -0.12 -1.26 -4.84 117.98 120.09 1xs3 s PHE 43 Ca 0.59 -0.71 0.01 0.00 -0.05 0.00 0.00 56.93 56.76 1xs3 s PHE 43 Cb -0.13 -1.35 0.01 0.00 -0.63 0.00 0.00 43.02 40.92 1xs3 s PHE 43 CO 0.29 0.32 -0.18 -2.00 -0.05 0.00 0.00 175.22 173.59 1xs3 s GLU 44 N -3.74 3.06 -0.18 1.99 2.12 -0.65 -2.80 118.70 118.50 1xs3 s GLU 44 Ca 0.33 -0.81 0.00 0.00 0.36 0.00 0.00 54.97 54.86 1xs3 s GLU 44 Cb 0.06 -2.59 0.04 0.00 0.26 0.00 0.00 34.13 31.90 1xs3 s GLU 44 CO 0.15 -0.14 -0.08 0.00 -0.54 0.00 0.00 175.26 174.65 1xs3 s ALA 45 N 1.15 1.77 -0.25 6.30 0.00 0.03 -0.68 121.76 130.08 1xs3 s ALA 45 Ca 0.01 -1.04 -0.04 0.00 0.00 0.00 0.00 51.96 50.89 1xs3 s ALA 45 Cb -0.14 -1.21 0.01 0.00 0.00 0.00 0.00 23.12 21.78 1xs3 s ALA 45 CO -0.08 -0.80 -0.01 0.99 0.00 0.00 0.00 175.76 175.86 1xs3 s THR 46 N 1.50 3.44 -0.10 0.00 2.01 0.14 -3.66 115.64 118.97 1xs3 s THR 46 Ca -0.00 -0.69 0.02 0.00 0.31 0.00 0.00 61.69 61.33 1xs3 s THR 46 Cb -0.16 -2.68 -0.01 0.00 0.01 0.00 0.00 72.50 69.66 1xs3 s THR 46 CO -0.08 0.26 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.26 1xs3 s VAL 47 N 1.45 2.79 -0.12 3.82 1.01 -1.11 -1.18 120.40 127.07 1xs3 s VAL 47 Ca 0.03 -0.78 -0.00 0.00 0.00 0.00 0.00 61.98 61.23 1xs3 s VAL 47 Cb -0.16 -2.12 0.02 0.00 0.00 0.00 0.00 36.38 34.12 1xs3 s VAL 47 CO -0.02 0.55 -0.09 0.54 0.00 0.00 0.00 175.10 176.09 1xs3 s VAL 48 N 0.03 1.11 0.06 2.92 0.11 -0.14 -3.53 120.40 120.97 1xs3 s VAL 48 Ca -0.06 -0.34 -0.27 0.00 -2.93 0.00 0.00 61.98 58.38 1xs3 s VAL 48 Cb -0.15 -1.11 0.09 0.00 -1.53 0.00 0.00 36.38 33.68 1xs3 s VAL 48 CO 0.05 0.38 0.94 -0.94 -3.33 0.00 0.00 175.10 172.20 1xs3 s SER 49 N 1.64 -0.27 0.51 3.54 1.04 -0.75 -0.97 113.70 118.44 1xs3 s SER 49 Ca 0.04 -0.19 0.32 0.00 0.48 0.00 0.00 55.95 56.61 1xs3 s SER 49 Cb -0.13 0.42 1.35 0.00 0.10 0.00 0.00 66.02 67.76 1xs3 s SER 49 CO -0.08 -0.73 1.95 1.55 0.98 0.00 0.00 173.24 176.91 1xs3 h PRO 50 N 2.00 0.00 -0.95 4.02 0.13 -1.90 -3.20 132.00 132.11 1xs3 h PRO 50 Ca -0.23 0.00 0.25 0.00 -0.87 0.00 0.00 66.00 65.15 1xs3 h PRO 50 Cb 1.23 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.23 1xs3 h PRO 50 CO 0.28 0.00 0.47 0.00 -0.23 0.00 0.00 178.00 178.52 1xs3 h ALA 51 N 2.04 1.62 -0.59 -0.56 0.00 -1.95 0.41 119.26 120.22 1xs3 h ALA 51 Ca 0.00 0.16 -0.39 0.00 0.00 0.00 0.00 54.91 54.69 1xs3 h ALA 51 Cb 0.47 0.13 -0.17 0.00 0.00 0.00 0.00 17.79 18.21 1xs3 h ALA 51 CO 0.00 -0.38 0.50 1.19 0.00 0.00 0.00 179.25 180.56 1xs3 n PHE 52 N -5.02 1.91 -1.68 0.00 3.01 -1.21 -4.87 117.46 109.60 1xs3 n PHE 52 Ca 0.25 -2.05 -0.50 0.00 1.01 0.00 0.00 57.45 56.16 1xs3 n PHE 52 Cb 0.75 -1.00 -0.05 0.00 -0.01 0.00 0.00 39.48 39.17 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 -0.03 0.34 0.00 -4.37 3.14 0.14 -3.86 118.33 113.69 1xs3 n VAL 53 Ca 0.37 -0.06 0.00 0.00 -2.96 0.00 0.00 64.34 61.69 1xs3 n VAL 53 Cb 0.70 -1.57 0.00 0.00 -1.06 0.00 0.00 33.84 31.92 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 3.96 1.62 3.13 7.55 0.00 -1.26 -4.56 105.19 115.63 1xs3 n GLY 54 Ca 0.22 0.18 -0.34 0.00 0.00 0.00 0.00 46.02 46.08 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 2.37 -0.31 1.61 3.01 -1.26 -5.00 119.74 120.16 1xs3 s LYS 55 Ca 0.00 -1.29 -0.28 0.00 -1.01 0.00 0.00 55.97 53.39 1xs3 s LYS 55 Cb 0.00 -3.04 -0.07 0.00 -1.01 0.00 0.00 37.83 33.72 1xs3 s LYS 55 CO 0.00 -0.58 2.28 0.00 0.51 0.00 0.00 175.35 177.55 1xs3 n ALA 56 N 4.54 1.44 -1.20 5.17 0.00 -1.25 -4.94 120.51 124.27 1xs3 n ALA 56 Ca -0.14 -0.40 -0.29 0.00 0.00 0.00 0.00 53.44 52.61 1xs3 n ALA 56 Cb 0.43 -2.94 0.15 0.00 0.00 0.00 0.00 19.45 17.09 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 6.87 1.09 0.57 0.00 0.04 -1.26 -4.79 135.00 137.52 1xs3 s PRO 57 Ca 1.02 0.75 0.26 0.00 0.04 0.00 0.00 61.00 63.07 1xs3 s PRO 57 Cb -0.37 -1.79 1.64 0.00 0.04 0.00 0.00 34.50 34.01 1xs3 s PRO 57 CO 0.35 -2.34 2.20 1.25 0.04 0.00 0.00 177.00 178.50 1xs3 h LEU 58 N -1.62 0.00 0.22 -3.56 5.85 -1.98 -1.88 115.31 112.34 1xs3 h LEU 58 Ca -0.50 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.20 1xs3 h LEU 58 Cb 1.29 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.33 1xs3 h LEU 58 CO 0.55 0.00 -0.11 0.00 -0.34 0.00 0.00 178.44 178.55 1xs3 h ALA 59 N 1.96 -0.29 -0.36 1.25 0.00 -1.99 0.93 119.26 120.76 1xs3 h ALA 59 Ca 0.02 -0.08 -0.14 0.00 0.00 0.00 0.00 54.91 54.71 1xs3 h ALA 59 Cb 0.11 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1xs3 h ALA 59 CO -0.00 -0.65 -0.33 0.00 0.00 0.00 0.00 179.25 178.27 1xs3 h ARG 60 N -0.33 0.85 0.19 0.00 2.47 -1.80 -0.71 114.38 115.05 1xs3 h ARG 60 Ca -0.03 -0.44 -0.00 0.00 -1.26 0.00 0.00 59.98 58.25 1xs3 h ARG 60 Cb 0.25 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.57 1xs3 h ARG 60 CO 0.05 1.08 -0.14 1.25 0.56 0.00 0.00 179.97 182.77 1xs3 h HIS 61 N 0.65 -0.36 -0.44 3.04 2.76 -1.27 -1.46 115.15 118.08 1xs3 h HIS 61 Ca 0.06 -0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 58.14 1xs3 h HIS 61 Cb 0.91 0.13 -0.02 0.00 1.55 0.00 0.00 27.41 29.99 1xs3 h HIS 61 CO 0.07 -0.22 -0.10 0.00 -1.30 0.00 0.00 177.93 176.37 1xs3 h ARG 62 N -0.33 0.78 -0.00 5.26 3.08 -0.84 -2.26 114.38 120.06 1xs3 h ARG 62 Ca -0.01 -0.26 0.02 0.00 0.07 0.00 0.00 59.98 59.80 1xs3 h ARG 62 Cb 0.29 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.25 1xs3 h ARG 62 CO -0.01 0.86 -0.14 0.52 -1.07 0.00 0.00 179.97 180.13 1xs3 h MET 63 N 0.71 -0.23 -0.46 0.04 2.86 -0.83 0.87 114.93 117.89 1xs3 h MET 63 Ca 0.12 0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.75 1xs3 h MET 63 Cb 0.58 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.28 1xs3 h MET 63 CO 0.04 -0.15 0.20 -0.39 1.06 0.00 0.00 176.91 177.66 1xs3 h VAL 64 N -0.23 1.20 -0.08 -2.22 -1.51 -1.21 -1.42 116.25 110.78 1xs3 h VAL 64 Ca 0.05 -0.60 -0.01 0.00 -1.23 0.00 0.00 66.70 64.91 1xs3 h VAL 64 Cb 0.30 0.74 -0.01 0.00 -2.13 0.00 0.00 31.29 30.19 1xs3 h VAL 64 CO -0.14 0.22 0.00 1.88 -1.23 0.00 0.00 177.57 178.30 1xs3 h TYR 65 N 0.60 0.10 -0.02 5.19 0.05 -1.09 -1.01 116.97 120.79 1xs3 h TYR 65 Ca 0.15 -0.00 -0.08 0.00 0.05 0.00 0.00 58.73 58.85 1xs3 h TYR 65 Cb 0.17 -0.03 0.01 0.00 1.01 0.00 0.00 36.73 37.88 1xs3 h TYR 65 CO -0.00 0.11 -0.31 0.00 -1.05 0.00 0.00 178.16 176.91 1xs3 h ALA 66 N 1.90 0.06 0.00 3.88 0.00 -0.33 -3.21 119.26 121.56 1xs3 h ALA 66 Ca 0.03 -0.47 -0.04 0.00 0.00 0.00 0.00 54.91 54.43 1xs3 h ALA 66 Cb 0.08 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1xs3 h ALA 66 CO 0.00 0.14 -0.17 0.00 0.00 0.00 0.00 179.25 179.22 1xs3 h THR 67 N -0.36 1.00 -0.05 0.00 1.03 -0.92 -0.85 112.91 112.76 1xs3 h THR 67 Ca -0.03 -0.61 0.00 0.00 -0.01 0.00 0.00 66.41 65.75 1xs3 h THR 67 Cb 1.03 1.34 0.00 0.00 -1.07 0.00 0.00 68.15 69.45 1xs3 h THR 67 CO 0.06 0.17 0.00 0.18 -0.01 0.00 0.00 175.52 175.92 1xs3 n LEU 68 N -4.16 0.39 -3.56 0.00 4.77 -0.41 -4.68 117.00 109.34 1xs3 n LEU 68 Ca -0.02 -0.17 -0.21 0.00 -0.03 0.00 0.00 56.01 55.57 1xs3 n LEU 68 Cb 0.24 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 1xs3 n LEU 68 CO 0.35 0.08 -0.17 0.61 -1.33 0.00 0.00 177.39 176.94 1xs3 n GLY 69 N 0.81 -0.85 0.14 -0.72 0.00 -0.33 -4.86 105.19 99.39 1xs3 n GLY 69 Ca 0.12 0.38 -0.22 0.00 0.00 0.00 0.00 46.02 46.29 1xs3 n GLY 69 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1xs3 h GLU 70 N -0.17 0.38 -0.31 1.61 4.11 -1.81 -3.32 114.58 115.07 1xs3 h GLU 70 Ca -0.47 -0.65 0.00 0.00 0.07 0.00 0.00 59.36 58.31 1xs3 h GLU 70 Cb 0.99 0.24 0.00 0.00 0.50 0.00 0.00 28.75 30.48 1xs3 h GLU 70 CO 0.29 1.30 0.00 1.47 0.07 0.00 0.00 179.01 182.13 1xs3 n LEU 71 N -3.57 2.06 0.08 3.06 -0.00 -1.26 0.39 117.00 117.75 1xs3 n LEU 71 Ca -0.24 -0.96 0.11 0.00 -0.00 0.00 0.00 56.01 54.92 1xs3 n LEU 71 Cb 1.07 -0.20 0.44 0.00 -0.00 0.00 0.00 43.42 44.73 1xs3 n LEU 71 CO 0.51 0.48 0.84 0.23 -0.00 0.00 0.00 177.39 179.45 1xs3 n MET 72 N 0.60 0.13 0.00 1.47 2.81 -1.25 -4.21 117.12 116.67 1xs3 n MET 72 Ca 0.15 0.29 0.00 0.00 -1.81 0.00 0.00 57.70 56.33 1xs3 n MET 72 Cb 0.36 -1.72 0.00 0.00 -0.71 0.00 0.00 33.22 31.15 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 0.43 0.01 0.00 3.03 0.00 -1.25 -5.01 105.19 102.40 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 0.49 0.05 3.73 -0.02 0.00 -1.20 -4.72 105.19 103.52 1xs3 n GLY 74 Ca 0.00 -0.15 -0.39 0.00 0.00 0.00 0.00 46.02 45.47 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 1.50 -2.75 4.61 0.00 0.16 -4.29 120.51 119.74 1xs3 n ALA 75 Ca 0.00 0.17 -0.32 0.00 0.00 0.00 0.00 53.44 53.28 1xs3 n ALA 75 Cb 0.00 -2.33 -0.05 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 -1.27 5.25 0.38 0.00 1.09 -1.26 -4.93 121.20 120.46 1xs3 s ILE 76 Ca 0.68 -0.02 0.13 0.00 -1.10 0.00 0.00 60.65 60.34 1xs3 s ILE 76 Cb -0.44 -3.61 0.13 0.00 -1.06 0.00 0.00 42.46 37.48 1xs3 s ILE 76 CO 0.52 0.16 1.33 1.12 -0.10 0.00 0.00 174.94 177.97 1xs3 h HIS 77 N 3.22 0.00 0.00 3.97 2.07 -1.97 -2.87 115.15 119.57 1xs3 h HIS 77 Ca -0.47 0.00 -0.12 0.00 -2.85 0.00 0.00 60.37 56.93 1xs3 h HIS 77 Cb 1.17 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 31.11 1xs3 h HIS 77 CO 0.63 0.00 -0.14 0.00 -3.07 0.00 0.00 177.93 175.35 1xs3 n ALA 78 N -1.59 4.76 -2.97 6.11 0.00 -1.26 -4.82 120.51 120.74 1xs3 n ALA 78 Ca -0.01 -1.18 -0.34 0.00 0.00 0.00 0.00 53.44 51.91 1xs3 n ALA 78 Cb 0.54 -2.17 -0.12 0.00 0.00 0.00 0.00 19.45 17.70 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 3.35 -0.33 0.00 2.96 -1.08 -4.04 118.68 119.53 1xs3 s LEU 79 Ca 0.43 -0.12 -0.11 0.00 -0.22 0.00 0.00 54.13 54.11 1xs3 s LEU 79 Cb 0.21 -1.83 -0.01 0.00 0.50 0.00 0.00 46.19 45.06 1xs3 s LEU 79 CO 0.00 0.14 0.20 -1.10 -1.32 0.00 0.00 176.35 174.26 1xs3 s GLN 80 N 0.57 3.36 -0.01 1.98 -0.21 -1.12 -5.04 119.66 119.19 1xs3 s GLN 80 Ca -0.01 -0.72 0.00 0.00 0.02 0.00 0.00 55.36 54.65 1xs3 s GLN 80 Cb -0.14 -3.69 0.01 0.00 1.00 0.00 0.00 33.01 30.20 1xs3 s GLN 80 CO 0.02 -0.46 0.01 -1.17 -2.12 0.00 0.00 175.29 171.58 1xs3 s LEU 81 N 1.66 1.62 -0.03 2.90 0.20 -1.26 -0.79 118.68 122.98 1xs3 s LEU 81 Ca 0.05 0.01 0.01 0.00 0.69 0.00 0.00 54.13 54.89 1xs3 s LEU 81 Cb -0.17 -0.04 0.02 0.00 -0.43 0.00 0.00 46.19 45.56 1xs3 s LEU 81 CO 0.08 -0.05 -0.02 -0.54 -0.29 0.00 0.00 176.35 175.53 1xs3 s LYS 82 N 0.44 0.48 -0.31 1.98 3.01 -1.24 -5.05 119.74 119.05 1xs3 s LYS 82 Ca -0.04 -0.02 0.00 0.00 -1.01 0.00 0.00 55.97 54.90 1xs3 s LYS 82 Cb -0.05 -0.57 0.07 0.00 -1.01 0.00 0.00 37.83 36.27 1xs3 s LYS 82 CO -0.01 -0.07 0.01 0.95 0.51 0.00 0.00 175.35 176.73 1xs3 s THR 83 N 0.78 2.71 0.26 2.17 -4.23 -1.26 -2.74 115.64 113.33 1xs3 s THR 83 Ca -0.09 -1.71 0.09 0.00 -1.18 0.00 0.00 61.69 58.80 1xs3 s THR 83 Cb -0.12 -2.68 -0.05 0.00 1.34 0.00 0.00 72.50 70.98 1xs3 s THR 83 CO -0.01 -0.26 -0.13 -0.76 -0.54 0.00 0.00 174.62 172.92 1xs3 s LEU 84 N 1.14 2.56 0.82 4.79 1.02 -1.23 -4.79 118.68 122.99 1xs3 s LEU 84 Ca -0.01 -1.09 -0.11 0.00 0.02 0.00 0.00 54.13 52.94 1xs3 s LEU 84 Cb -0.20 -0.80 0.08 0.00 0.02 0.00 0.00 46.19 45.29 1xs3 s LEU 84 CO -0.04 -0.17 1.09 0.42 0.02 0.00 0.00 176.35 177.67 1xs3 s THR 85 N -2.83 3.05 -0.96 5.49 -4.23 -1.25 -1.80 115.64 113.10 1xs3 s THR 85 Ca 0.27 0.34 0.15 0.00 -1.18 0.00 0.00 61.69 61.27 1xs3 s THR 85 Cb -0.00 -2.93 0.13 0.00 1.34 0.00 0.00 72.50 71.04 1xs3 s THR 85 CO 0.11 -0.45 1.47 -0.81 -0.54 0.00 0.00 174.62 174.41 1xs3 n PRO 86 N -3.60 0.01 0.07 3.99 -0.04 -1.25 -2.64 135.00 131.53 1xs3 n PRO 86 Ca 0.07 0.27 -0.14 0.00 -0.04 0.00 0.00 63.50 63.67 1xs3 n PRO 86 Cb 0.55 -1.53 -0.05 0.00 -0.04 0.00 0.00 33.50 32.43 1xs3 n PRO 86 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1xs3 h ASP 87 N 0.00 0.54 -0.14 3.54 3.58 -1.94 -3.23 116.42 118.78 1xs3 h ASP 87 Ca 0.00 -0.44 -0.11 0.00 0.42 0.00 0.00 57.03 56.90 1xs3 h ASP 87 Cb 0.25 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.12 1xs3 h ASP 87 CO 0.00 1.24 -0.29 -0.33 -2.88 0.00 0.00 179.24 176.98 1xs3 h GLU 88 N 0.23 0.61 0.00 0.28 4.39 -1.88 -3.55 114.58 114.66 1xs3 h GLU 88 Ca -0.08 -0.26 0.00 0.00 0.34 0.00 0.00 59.36 59.36 1xs3 h GLU 88 Cb 1.59 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.22 1xs3 h GLU 88 CO 0.17 0.84 0.00 0.00 -1.16 0.00 0.00 179.01 178.85