#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs3 s ARG 11 N 0.00 2.43 -0.41 3.17 3.52 -1.26 -4.92 118.95 121.48 1xs3 s ARG 11 Ca 0.00 -2.51 0.05 0.00 -0.13 0.00 0.00 55.73 53.14 1xs3 s ARG 11 Cb 0.00 -3.65 0.44 0.00 -1.56 0.00 0.00 34.95 30.18 1xs3 s ARG 11 CO 0.00 -1.16 1.30 0.36 -0.81 0.00 0.00 175.30 175.00 1xs3 n LYS 12 N 3.47 3.41 0.20 5.12 2.85 -1.26 -4.81 118.16 127.15 1xs3 n LYS 12 Ca 0.07 -4.15 -0.09 0.00 -1.05 0.00 0.00 58.31 53.08 1xs3 n LYS 12 Cb 0.37 -2.27 -0.04 0.00 -0.65 0.00 0.00 35.03 32.44 1xs3 n LYS 12 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1xs3 h ARG 13 N 2.35 -0.56 -7.34 -1.58 -0.00 -2.04 -3.46 114.38 101.74 1xs3 h ARG 13 Ca 0.38 0.04 -0.48 0.00 -0.50 0.00 0.00 59.98 59.42 1xs3 h ARG 13 Cb 1.17 0.13 0.15 0.00 0.00 0.00 0.00 29.97 31.41 1xs3 h ARG 13 CO 0.92 -0.37 0.25 -1.25 0.00 0.00 0.00 179.97 179.52 1xs3 s PRO 14 N -3.48 1.22 0.00 0.04 0.04 -1.26 -5.01 135.00 126.54 1xs3 s PRO 14 Ca -0.09 0.80 0.00 0.00 0.04 0.00 0.00 61.00 61.75 1xs3 s PRO 14 Cb 0.01 -1.81 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1xs3 s PRO 14 CO 0.26 -2.26 0.00 -0.11 0.04 0.00 0.00 177.00 174.93 1xs3 n LEU 15 N -3.90 1.96 -0.10 -3.56 7.94 -1.26 -4.54 117.00 113.55 1xs3 n LEU 15 Ca 0.07 0.00 -0.22 0.00 -1.11 0.00 0.00 56.01 54.75 1xs3 n LEU 15 Cb 0.55 0.00 -0.12 0.00 0.53 0.00 0.00 43.42 44.39 1xs3 n LEU 15 CO 0.56 0.33 -0.60 0.47 -1.11 0.00 0.00 177.39 177.03 1xs3 n ASP 16 N -2.28 1.88 0.25 1.96 9.92 -1.26 -3.82 116.55 123.20 1xs3 n ASP 16 Ca 0.00 0.40 0.09 0.00 -0.53 0.00 0.00 54.79 54.75 1xs3 n ASP 16 Cb 0.47 -0.95 0.63 0.00 -0.64 0.00 0.00 41.12 40.63 1xs3 n ASP 16 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1xs3 h ALA 17 N -0.48 1.56 0.00 2.24 0.00 -1.87 -1.79 119.26 118.93 1xs3 h ALA 17 Ca -0.38 -0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.31 1xs3 h ALA 17 Cb 1.38 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.13 1xs3 h ALA 17 CO -0.20 0.16 -0.51 1.05 0.00 0.00 0.00 179.25 179.75 1xs3 h GLU 18 N 0.00 0.00 0.60 0.00 4.11 -1.80 -1.28 114.58 116.21 1xs3 h GLU 18 Ca -0.00 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.40 1xs3 h GLU 18 Cb 0.27 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.52 1xs3 h GLU 18 CO 0.02 0.51 -0.33 1.79 0.07 0.00 0.00 179.01 181.07 1xs3 h THR 19 N 0.00 0.32 -0.07 -1.06 1.35 -1.42 0.28 112.91 112.32 1xs3 h THR 19 Ca -0.01 0.00 -0.19 0.00 -0.55 0.00 0.00 66.41 65.66 1xs3 h THR 19 Cb 0.97 0.32 -0.00 0.00 -1.73 0.00 0.00 68.15 67.70 1xs3 h THR 19 CO 0.07 0.00 -0.77 0.16 -0.25 0.00 0.00 175.52 174.73 1xs3 h ILE 20 N -0.87 1.38 -0.12 6.82 -2.65 -1.62 -1.83 117.51 118.62 1xs3 h ILE 20 Ca -0.08 -2.19 -0.00 0.00 1.03 0.00 0.00 64.86 63.61 1xs3 h ILE 20 Cb 0.69 2.16 -0.01 0.00 -2.05 0.00 0.00 36.82 37.62 1xs3 h ILE 20 CO 0.10 0.66 0.06 -0.09 0.03 0.00 0.00 178.15 178.91 1xs3 h ARG 21 N 0.28 0.18 -0.39 0.16 2.43 -1.15 -1.53 114.38 114.35 1xs3 h ARG 21 Ca -0.04 -0.03 -0.15 0.00 -0.81 0.00 0.00 59.98 58.95 1xs3 h ARG 21 Cb 1.36 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.87 1xs3 h ARG 21 CO 0.13 0.24 -0.35 0.87 -1.51 0.00 0.00 179.97 179.35 1xs3 h LYS 22 N 0.07 0.93 -0.26 0.20 1.79 -0.48 -1.45 116.57 117.37 1xs3 h LYS 22 Ca 0.04 -0.48 0.04 0.00 -2.18 0.00 0.00 60.65 58.08 1xs3 h LYS 22 Cb 0.12 0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 30.74 1xs3 h LYS 22 CO -0.01 1.13 0.01 -0.07 -1.08 0.00 0.00 179.45 179.44 1xs3 h LEU 23 N 0.75 -0.08 -0.21 2.94 3.38 -1.21 -0.39 115.31 120.49 1xs3 h LEU 23 Ca 0.07 0.05 -0.05 0.00 0.09 0.00 0.00 57.88 58.04 1xs3 h LEU 23 Cb 0.94 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.78 1xs3 h LEU 23 CO 0.09 -0.01 -0.08 0.40 0.09 0.00 0.00 178.44 178.93 1xs3 h ILE 24 N 0.09 1.30 -0.87 1.22 2.04 -1.27 -1.18 117.51 118.84 1xs3 h ILE 24 Ca 0.12 -1.12 0.14 0.00 1.00 0.00 0.00 64.86 65.00 1xs3 h ILE 24 Cb 0.15 1.61 -0.07 0.00 -0.74 0.00 0.00 36.82 37.77 1xs3 h ILE 24 CO -0.20 0.34 0.56 -0.33 0.00 0.00 0.00 178.15 178.53 1xs3 h GLU 25 N 0.13 0.64 0.07 2.37 5.08 -0.98 0.24 114.58 122.13 1xs3 h GLU 25 Ca 0.05 -0.04 -0.21 0.00 -1.00 0.00 0.00 59.36 58.16 1xs3 h GLU 25 Cb 0.56 -0.14 0.02 0.00 0.50 0.00 0.00 28.75 29.69 1xs3 h GLU 25 CO 0.03 0.42 -0.84 0.77 -1.00 0.00 0.00 179.01 178.39 1xs3 h SER 26 N 0.66 0.63 -0.28 1.42 0.02 -0.95 -3.34 113.55 111.71 1xs3 h SER 26 Ca 0.43 -0.82 -0.02 0.00 -0.84 0.00 0.00 61.79 60.54 1xs3 h SER 26 Cb 0.72 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 63.05 1xs3 h SER 26 CO -0.19 1.38 0.10 1.23 -1.14 0.00 0.00 176.83 178.22 1xs3 h GLY 27 N -0.05 0.45 -1.79 -3.77 0.00 -0.33 -3.44 103.07 94.14 1xs3 h GLY 27 Ca -0.12 -0.25 -0.49 0.00 0.00 0.00 0.00 47.33 46.46 1xs3 h GLY 27 CO 0.16 0.24 0.19 1.08 0.00 0.00 0.00 176.54 178.21 1xs3 s LEU 28 N -9.79 3.46 0.00 3.11 1.02 0.76 -5.07 118.68 112.17 1xs3 s LEU 28 Ca -0.13 0.98 0.00 0.00 0.02 0.00 0.00 54.13 54.99 1xs3 s LEU 28 Cb 0.08 -3.92 0.00 0.00 0.02 0.00 0.00 46.19 42.38 1xs3 s LEU 28 CO 0.73 -0.75 0.00 -0.81 0.02 0.00 0.00 176.35 175.54 1xs3 n PRO 29 N -2.43 0.00 -0.84 1.29 -0.04 -1.26 -4.58 135.00 127.13 1xs3 n PRO 29 Ca 0.02 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.44 1xs3 n PRO 29 Cb 0.55 -0.24 0.24 0.00 -0.04 0.00 0.00 33.50 34.02 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 2.67 -2.27 0.54 1.02 -1.26 -4.96 120.64 116.38 1xs3 n GLU 30 Ca 0.00 -3.05 -0.42 0.00 -0.02 0.00 0.00 57.16 53.66 1xs3 n GLU 30 Cb 0.00 -1.99 -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 -3.09 3.56 -0.45 0.62 0.00 -1.26 -4.91 121.76 116.23 1xs3 s ALA 31 Ca 0.49 0.85 -0.19 0.00 0.00 0.00 0.00 51.96 53.10 1xs3 s ALA 31 Cb 0.41 -3.57 0.03 0.00 0.00 0.00 0.00 23.12 19.99 1xs3 s ALA 31 CO 0.07 -0.84 0.59 0.50 0.00 0.00 0.00 175.76 176.08 1xs3 s ARG 32 N 2.22 3.19 -0.15 0.00 6.06 0.36 -4.70 118.95 125.93 1xs3 s ARG 32 Ca 0.62 -0.61 -0.01 0.00 -2.50 0.00 0.00 55.73 53.22 1xs3 s ARG 32 Cb -0.30 -4.00 -0.01 0.00 0.06 0.00 0.00 34.95 30.70 1xs3 s ARG 32 CO 0.26 -1.03 -0.10 0.08 -2.50 0.00 0.00 175.30 172.01 1xs3 s VAL 33 N 2.60 3.18 -0.09 7.11 1.01 -1.26 -0.64 120.40 132.31 1xs3 s VAL 33 Ca 0.18 -0.60 -0.02 0.00 0.00 0.00 0.00 61.98 61.54 1xs3 s VAL 33 Cb -0.16 -2.37 0.03 0.00 0.00 0.00 0.00 36.38 33.88 1xs3 s VAL 33 CO 0.16 0.50 0.00 -1.81 0.00 0.00 0.00 175.10 173.95 1xs3 s ASP 34 N 0.63 1.79 -0.03 3.32 1.01 -0.31 -4.90 116.67 118.18 1xs3 s ASP 34 Ca -0.06 -0.20 0.05 0.00 0.71 0.00 0.00 52.55 53.05 1xs3 s ASP 34 Cb -0.15 -0.47 -0.01 0.00 1.01 0.00 0.00 42.92 43.30 1xs3 s ASP 34 CO 0.03 -0.21 -0.17 0.54 0.21 0.00 0.00 175.17 175.57 1xs3 s VAL 35 N 1.95 1.40 -0.09 -1.27 0.11 -1.26 -0.09 120.40 121.15 1xs3 s VAL 35 Ca 0.04 -0.72 -0.01 0.00 -2.93 0.00 0.00 61.98 58.36 1xs3 s VAL 35 Cb -0.13 -1.20 0.03 0.00 -1.53 0.00 0.00 36.38 33.55 1xs3 s VAL 35 CO -0.06 0.40 -0.04 -1.10 -3.33 0.00 0.00 175.10 170.98 1xs3 s GLN 36 N -0.09 1.04 0.00 1.54 -0.21 0.39 -4.79 119.66 117.54 1xs3 s GLN 36 Ca -0.01 -0.06 0.00 0.00 0.02 0.00 0.00 55.36 55.31 1xs3 s GLN 36 Cb -0.10 -1.26 0.00 0.00 1.00 0.00 0.00 33.01 32.65 1xs3 s GLN 36 CO 0.01 -0.28 0.00 0.41 -2.12 0.00 0.00 175.29 173.31 1xs3 n GLY 37 N 5.04 0.09 3.60 3.09 0.00 -1.26 -1.56 105.19 114.20 1xs3 n GLY 37 Ca -0.10 -0.43 -0.03 0.00 0.00 0.00 0.00 46.02 45.46 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 0.33 0.48 1.61 2.12 -1.26 -4.69 118.70 117.29 1xs3 s GLU 38 Ca 0.00 -0.14 -0.22 0.00 0.36 0.00 0.00 54.97 54.97 1xs3 s GLU 38 Cb 0.00 0.14 -0.08 0.00 0.26 0.00 0.00 34.13 34.45 1xs3 s GLU 38 CO 0.00 -0.15 1.10 0.16 -0.54 0.00 0.00 175.26 175.84 1xs3 s ASP 39 N -2.42 6.20 0.00 -1.70 -4.77 -1.26 -3.03 116.67 109.69 1xs3 s ASP 39 Ca 0.11 2.13 0.00 0.00 -3.30 0.00 0.00 52.55 51.49 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 -0.04 -0.89 0.00 0.61 0.70 0.00 0.00 175.17 175.55 1xs3 n GLY 40 N 0.18 0.35 3.16 2.12 0.00 -1.26 -4.91 105.19 104.83 1xs3 n GLY 40 Ca 0.08 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.00 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 -1.76 0.20 -0.39 1.61 0.11 -1.17 -3.91 120.40 115.09 1xs3 s VAL 41 Ca 0.00 -1.92 -0.29 0.00 -2.93 0.00 0.00 61.98 56.84 1xs3 s VAL 41 Cb 0.00 -2.05 0.01 0.00 -1.53 0.00 0.00 36.38 32.80 1xs3 s VAL 41 CO 0.00 -0.47 1.43 -1.38 -3.33 0.00 0.00 175.10 171.35 1xs3 s HIS 42 N -3.98 2.38 0.31 1.54 -3.43 -1.26 -4.46 115.29 106.38 1xs3 s HIS 42 Ca 0.24 0.68 0.05 0.00 -0.80 0.00 0.00 55.06 55.23 1xs3 s HIS 42 Cb 0.07 -4.25 -0.06 0.00 -1.43 0.00 0.00 32.58 26.91 1xs3 s HIS 42 CO 0.02 -2.04 0.01 -0.59 -2.00 0.00 0.00 174.74 170.13 1xs3 s PHE 43 N 5.41 1.96 -0.17 0.38 -0.12 -1.26 -4.80 117.98 119.38 1xs3 s PHE 43 Ca 0.62 -0.84 -0.02 0.00 -0.05 0.00 0.00 56.93 56.65 1xs3 s PHE 43 Cb -0.15 -1.22 -0.01 0.00 -0.63 0.00 0.00 43.02 41.01 1xs3 s PHE 43 CO 0.32 0.14 -0.10 -1.83 -0.05 0.00 0.00 175.22 173.70 1xs3 s GLU 44 N -3.82 3.36 -0.12 1.99 -1.05 -0.60 -2.96 118.70 115.50 1xs3 s GLU 44 Ca 0.33 -0.66 -0.00 0.00 -0.15 0.00 0.00 54.97 54.48 1xs3 s GLU 44 Cb 0.07 -2.79 0.02 0.00 -0.44 0.00 0.00 34.13 30.99 1xs3 s GLU 44 CO 0.14 0.01 -0.09 0.00 0.95 0.00 0.00 175.26 176.26 1xs3 s ALA 45 N 0.90 1.47 -0.23 -0.84 0.00 0.44 -0.46 121.76 123.03 1xs3 s ALA 45 Ca -0.02 -0.64 0.01 0.00 0.00 0.00 0.00 51.96 51.30 1xs3 s ALA 45 Cb -0.15 -0.95 0.04 0.00 0.00 0.00 0.00 23.12 22.06 1xs3 s ALA 45 CO 0.00 -0.41 -0.12 0.99 0.00 0.00 0.00 175.76 176.22 1xs3 s THR 46 N 1.65 2.39 -0.03 0.00 2.01 0.87 -3.35 115.64 119.18 1xs3 s THR 46 Ca 0.05 -1.20 0.04 0.00 0.31 0.00 0.00 61.69 60.89 1xs3 s THR 46 Cb -0.13 -2.22 -0.03 0.00 0.01 0.00 0.00 72.50 70.14 1xs3 s THR 46 CO -0.09 0.23 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.25 1xs3 s VAL 47 N 1.24 3.19 -0.07 3.82 1.01 -0.97 -1.16 120.40 127.47 1xs3 s VAL 47 Ca -0.01 -0.76 -0.01 0.00 0.00 0.00 0.00 61.98 61.20 1xs3 s VAL 47 Cb -0.17 -2.29 0.03 0.00 0.00 0.00 0.00 36.38 33.95 1xs3 s VAL 47 CO -0.07 0.53 -0.01 0.54 0.00 0.00 0.00 175.10 176.09 1xs3 s VAL 48 N -0.80 0.45 0.08 2.92 0.11 0.19 -3.56 120.40 119.78 1xs3 s VAL 48 Ca 0.13 0.05 -0.27 0.00 -2.93 0.00 0.00 61.98 58.95 1xs3 s VAL 48 Cb -0.11 -0.57 0.08 0.00 -1.53 0.00 0.00 36.38 34.26 1xs3 s VAL 48 CO 0.02 0.26 0.96 -0.94 -3.33 0.00 0.00 175.10 172.07 1xs3 s SER 49 N 1.72 -0.23 0.46 3.54 1.04 -0.48 -0.49 113.70 119.26 1xs3 s SER 49 Ca 0.01 -0.24 0.31 0.00 0.48 0.00 0.00 55.95 56.51 1xs3 s SER 49 Cb -0.13 0.42 1.28 0.00 0.10 0.00 0.00 66.02 67.69 1xs3 s SER 49 CO -0.04 -0.75 1.91 1.55 0.98 0.00 0.00 173.24 176.89 1xs3 h PRO 50 N 2.00 0.00 -0.80 4.02 0.13 -1.90 -3.26 132.00 132.19 1xs3 h PRO 50 Ca -0.23 0.00 0.15 0.00 -0.87 0.00 0.00 66.00 65.05 1xs3 h PRO 50 Cb 1.23 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.21 1xs3 h PRO 50 CO 0.27 0.00 -0.23 0.00 -0.23 0.00 0.00 178.00 177.81 1xs3 h ALA 51 N 2.09 0.44 -0.35 -0.56 0.00 -1.95 0.47 119.26 119.40 1xs3 h ALA 51 Ca 0.00 0.30 -0.25 0.00 0.00 0.00 0.00 54.91 54.96 1xs3 h ALA 51 Cb 0.44 0.66 -0.10 0.00 0.00 0.00 0.00 17.79 18.80 1xs3 h ALA 51 CO 0.00 -0.45 0.29 1.19 0.00 0.00 0.00 179.25 180.28 1xs3 n PHE 52 N -5.51 1.12 -1.68 0.00 3.01 -1.23 -4.95 117.46 108.22 1xs3 n PHE 52 Ca 0.11 -1.71 -0.53 0.00 1.01 0.00 0.00 57.45 56.32 1xs3 n PHE 52 Cb 0.40 -0.87 -0.06 0.00 -0.01 0.00 0.00 39.48 38.94 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 0.71 0.42 0.00 -4.37 3.14 0.17 -3.50 118.33 114.89 1xs3 n VAL 53 Ca 0.23 -0.10 0.00 0.00 -2.96 0.00 0.00 64.34 61.52 1xs3 n VAL 53 Cb 0.56 -1.54 0.00 0.00 -1.06 0.00 0.00 33.84 31.80 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 4.51 1.36 3.26 7.55 0.00 -1.26 -4.72 105.19 115.89 1xs3 n GLY 54 Ca 0.26 0.08 -0.30 0.00 0.00 0.00 0.00 46.02 46.07 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 2.06 -0.54 1.61 1.02 -1.23 -5.03 119.74 117.63 1xs3 s LYS 55 Ca 0.00 -0.85 -0.16 0.00 0.02 0.00 0.00 55.97 54.98 1xs3 s LYS 55 Cb 0.00 -1.91 0.13 0.00 -0.52 0.00 0.00 37.83 35.53 1xs3 s LYS 55 CO 0.00 0.46 0.51 0.00 -0.92 0.00 0.00 175.35 175.40 1xs3 s ALA 56 N -0.43 3.64 0.86 5.17 0.00 -1.26 -4.70 121.76 125.04 1xs3 s ALA 56 Ca 0.05 -2.51 -0.11 0.00 0.00 0.00 0.00 51.96 49.39 1xs3 s ALA 56 Cb -0.10 -3.28 0.11 0.00 0.00 0.00 0.00 23.12 19.84 1xs3 s ALA 56 CO 0.00 -2.03 1.09 -1.25 0.00 0.00 0.00 175.76 173.57 1xs3 s PRO 57 N 1.66 1.57 0.57 0.00 0.04 -1.26 -4.79 135.00 132.79 1xs3 s PRO 57 Ca 0.03 0.93 0.27 0.00 0.04 0.00 0.00 61.00 62.27 1xs3 s PRO 57 Cb -0.30 -1.84 1.57 0.00 0.04 0.00 0.00 34.50 33.98 1xs3 s PRO 57 CO 0.03 -2.05 2.08 1.25 0.04 0.00 0.00 177.00 178.35 1xs3 h LEU 58 N -1.42 0.00 -0.08 -3.56 5.85 -1.98 -1.77 115.31 112.35 1xs3 h LEU 58 Ca -0.48 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.26 1xs3 h LEU 58 Cb 1.27 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.28 1xs3 h LEU 58 CO 0.54 0.00 -0.01 0.00 -0.34 0.00 0.00 178.44 178.62 1xs3 h ALA 59 N 1.77 0.05 -0.09 1.25 0.00 -1.98 0.42 119.26 120.67 1xs3 h ALA 59 Ca 0.11 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.98 1xs3 h ALA 59 Cb 0.57 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1xs3 h ALA 59 CO -0.00 -0.49 -0.21 0.00 0.00 0.00 0.00 179.25 178.55 1xs3 h ARG 60 N 0.01 0.31 -0.10 0.00 2.47 -1.70 -0.33 114.38 115.04 1xs3 h ARG 60 Ca 0.04 -0.21 0.02 0.00 -1.26 0.00 0.00 59.98 58.57 1xs3 h ARG 60 Cb 0.05 0.03 -0.02 0.00 -1.65 0.00 0.00 29.97 28.38 1xs3 h ARG 60 CO -0.07 0.81 -0.03 1.25 0.56 0.00 0.00 179.97 182.49 1xs3 h HIS 61 N -0.15 -0.05 -0.52 3.04 2.76 -1.32 -1.61 115.15 117.29 1xs3 h HIS 61 Ca 0.00 0.01 -0.12 0.00 -2.20 0.00 0.00 60.37 58.06 1xs3 h HIS 61 Cb 0.81 0.04 -0.02 0.00 1.55 0.00 0.00 27.41 29.79 1xs3 h HIS 61 CO 0.11 -0.04 -0.13 -0.09 -1.30 0.00 0.00 177.93 176.48 1xs3 h ARG 62 N -0.00 1.01 -0.42 5.26 2.43 -0.23 -2.43 114.38 120.00 1xs3 h ARG 62 Ca 0.05 -0.38 0.07 0.00 -0.81 0.00 0.00 59.98 58.90 1xs3 h ARG 62 Cb 0.07 -0.06 -0.06 0.00 -0.42 0.00 0.00 29.97 29.51 1xs3 h ARG 62 CO -0.10 1.06 0.07 0.52 -1.51 0.00 0.00 179.97 180.01 1xs3 h MET 63 N 0.89 0.19 -0.50 0.20 2.86 -0.71 -1.46 114.93 116.40 1xs3 h MET 63 Ca 0.13 -0.01 -0.06 0.00 -2.06 0.00 0.00 59.70 57.70 1xs3 h MET 63 Cb 0.70 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.29 1xs3 h MET 63 CO 0.05 0.13 0.06 -0.39 1.06 0.00 0.00 176.91 177.82 1xs3 h VAL 64 N 0.20 1.25 -0.85 -2.22 -1.51 -1.23 -1.44 116.25 110.45 1xs3 h VAL 64 Ca 0.20 -0.97 0.10 0.00 -1.23 0.00 0.00 66.70 64.81 1xs3 h VAL 64 Cb 0.26 0.91 -0.08 0.00 -2.13 0.00 0.00 31.29 30.25 1xs3 h VAL 64 CO -0.28 0.34 0.49 1.88 -1.23 0.00 0.00 177.57 178.77 1xs3 h TYR 65 N 0.71 0.89 -0.12 5.19 0.05 -0.89 0.42 116.97 123.22 1xs3 h TYR 65 Ca 0.15 0.03 -0.12 0.00 0.05 0.00 0.00 58.73 58.84 1xs3 h TYR 65 Cb 0.42 -0.27 0.00 0.00 1.01 0.00 0.00 36.73 37.90 1xs3 h TYR 65 CO 0.03 0.35 -0.38 0.00 -1.05 0.00 0.00 178.16 177.10 1xs3 h ALA 66 N 1.48 0.21 0.00 3.88 0.00 -1.11 -2.73 119.26 120.98 1xs3 h ALA 66 Ca 0.42 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1xs3 h ALA 66 Cb 0.41 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1xs3 h ALA 66 CO -0.26 0.30 0.00 -2.37 0.00 0.00 0.00 179.25 176.92 1xs3 n THR 67 N -4.33 0.83 0.95 0.00 5.66 -0.56 -1.85 114.28 114.99 1xs3 n THR 67 Ca -0.07 0.24 0.11 0.00 -3.05 0.00 0.00 64.05 61.28 1xs3 n THR 67 Cb 0.53 -1.18 0.07 0.00 -1.55 0.00 0.00 70.33 68.20 1xs3 n THR 67 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1xs3 n LEU 68 N -2.26 0.72 -3.31 1.09 4.77 0.14 -4.66 117.00 113.50 1xs3 n LEU 68 Ca 0.02 -0.21 -0.13 0.00 -0.03 0.00 0.00 56.01 55.66 1xs3 n LEU 68 Cb 0.22 -0.13 0.01 0.00 -2.33 0.00 0.00 43.42 41.19 1xs3 n LEU 68 CO 0.20 0.17 0.05 0.61 -1.33 0.00 0.00 177.39 177.08 1xs3 n GLY 69 N 1.48 -1.12 0.03 -0.72 0.00 -0.77 -4.89 105.19 99.21 1xs3 n GLY 69 Ca 0.04 0.72 -0.04 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 -1.62 0.62 0.01 1.61 0.28 -1.23 -4.63 120.64 115.68 1xs3 n GLU 70 Ca -0.09 0.03 0.12 0.00 -0.16 0.00 0.00 57.16 57.07 1xs3 n GLU 70 Cb 0.58 -1.14 0.28 0.00 1.43 0.00 0.00 31.44 32.58 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 -2.63 0.49 0.07 -1.84 -0.00 -1.26 -2.78 117.00 109.04 1xs3 n LEU 71 Ca -0.12 0.12 0.13 0.00 -0.00 0.00 0.00 56.01 56.14 1xs3 n LEU 71 Cb 0.64 -0.26 0.46 0.00 -0.00 0.00 0.00 43.42 44.25 1xs3 n LEU 71 CO 0.08 0.07 0.88 1.15 -0.00 0.00 0.00 177.39 179.56 1xs3 n MET 72 N -1.65 0.17 -0.03 1.96 0.00 -1.26 -3.71 117.12 112.61 1xs3 n MET 72 Ca 0.05 0.13 -0.00 0.00 0.00 0.00 0.00 57.70 57.89 1xs3 n MET 72 Cb 0.36 -1.69 -0.09 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 1.38 -0.53 0.24 3.17 0.00 -1.24 -4.98 105.19 103.22 1xs3 n GLY 73 Ca 0.06 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 2.10 0.60 3.89 -0.02 0.00 -1.20 -4.24 105.19 106.32 1xs3 n GLY 74 Ca -0.10 -0.26 -0.30 0.00 0.00 0.00 0.00 46.02 45.36 1xs3 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xs3 s ALA 75 N -1.63 3.10 0.83 4.61 0.00 -1.12 -4.46 121.76 123.10 1xs3 s ALA 75 Ca 0.00 -0.31 -0.11 0.00 0.00 0.00 0.00 51.96 51.53 1xs3 s ALA 75 Cb 0.00 -2.93 0.09 0.00 0.00 0.00 0.00 23.12 20.28 1xs3 s ALA 75 CO 0.00 -0.80 1.10 0.42 0.00 0.00 0.00 175.76 176.47 1xs3 s ILE 76 N -3.15 2.90 0.00 0.00 1.01 -1.26 -4.87 121.20 115.83 1xs3 s ILE 76 Ca 0.55 0.29 -0.02 0.00 0.00 0.00 0.00 60.65 61.47 1xs3 s ILE 76 Cb -0.11 -2.96 -0.11 0.00 0.01 0.00 0.00 42.46 39.29 1xs3 s ILE 76 CO 0.51 -0.38 2.18 1.57 0.00 0.00 0.00 174.94 178.81 1xs3 n HIS 77 N -3.58 0.00 -2.77 3.97 -0.00 -1.26 -4.13 115.22 107.45 1xs3 n HIS 77 Ca 0.07 -0.92 -0.18 0.00 0.46 0.00 0.00 57.72 57.15 1xs3 n HIS 77 Cb 0.56 -0.90 -0.00 0.00 -0.12 0.00 0.00 29.99 29.53 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1xs3 n ALA 78 N 2.20 3.71 -2.76 1.57 0.00 -1.26 -5.08 120.51 118.89 1xs3 n ALA 78 Ca 0.17 -3.72 -0.37 0.00 0.00 0.00 0.00 53.44 49.52 1xs3 n ALA 78 Cb 0.53 -0.81 -0.07 0.00 0.00 0.00 0.00 19.45 19.11 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 -3.13 4.35 -0.30 0.00 2.01 -1.26 -4.09 118.68 116.26 1xs3 s LEU 79 Ca 0.38 0.52 -0.08 0.00 0.01 0.00 0.00 54.13 54.96 1xs3 s LEU 79 Cb 0.39 -2.22 -0.00 0.00 0.01 0.00 0.00 46.19 44.37 1xs3 s LEU 79 CO -0.07 0.30 0.12 -1.58 1.01 0.00 0.00 176.35 176.13 1xs3 s GLN 80 N -0.51 3.28 -0.13 1.70 0.74 -1.15 -5.01 119.66 118.58 1xs3 s GLN 80 Ca 0.15 -0.74 -0.00 0.00 0.05 0.00 0.00 55.36 54.82 1xs3 s GLN 80 Cb -0.13 -3.48 0.03 0.00 1.10 0.00 0.00 33.01 30.53 1xs3 s GLN 80 CO 0.04 -0.41 -0.07 -1.17 -0.55 0.00 0.00 175.29 173.14 1xs3 s LEU 81 N 1.58 1.30 -0.23 3.68 1.98 -1.23 -0.42 118.68 125.33 1xs3 s LEU 81 Ca 0.04 -0.41 0.01 0.00 -2.89 0.00 0.00 54.13 50.88 1xs3 s LEU 81 Cb -0.17 -0.85 0.04 0.00 0.66 0.00 0.00 46.19 45.87 1xs3 s LEU 81 CO 0.05 -0.14 -0.13 -0.54 -1.89 0.00 0.00 176.35 173.69 1xs3 s LYS 82 N 1.69 2.62 -0.36 1.98 3.01 -1.21 -5.02 119.74 122.45 1xs3 s LYS 82 Ca 0.04 -1.10 -0.06 0.00 -1.01 0.00 0.00 55.97 53.84 1xs3 s LYS 82 Cb -0.13 -2.80 0.06 0.00 -1.01 0.00 0.00 37.83 33.95 1xs3 s LYS 82 CO -0.08 -0.41 0.15 0.95 0.51 0.00 0.00 175.35 176.47 1xs3 s THR 83 N 1.21 3.76 0.16 2.17 -4.23 -1.26 -2.28 115.64 115.18 1xs3 s THR 83 Ca -0.02 -1.35 0.05 0.00 -1.18 0.00 0.00 61.69 59.19 1xs3 s THR 83 Cb -0.17 -3.23 -0.05 0.00 1.34 0.00 0.00 72.50 70.39 1xs3 s THR 83 CO -0.08 -0.32 -0.09 -0.76 -0.54 0.00 0.00 174.62 172.83 1xs3 s LEU 84 N 1.36 2.48 0.80 4.79 1.43 -1.23 -4.87 118.68 123.44 1xs3 s LEU 84 Ca 0.00 -1.04 -0.11 0.00 -1.03 0.00 0.00 54.13 51.95 1xs3 s LEU 84 Cb -0.21 -0.36 0.07 0.00 0.03 0.00 0.00 46.19 45.72 1xs3 s LEU 84 CO 0.01 -0.34 1.09 0.42 0.23 0.00 0.00 176.35 177.76 1xs3 s THR 85 N -3.31 3.20 -0.10 5.49 -4.23 -1.25 -1.38 115.64 114.06 1xs3 s THR 85 Ca 0.19 0.39 0.30 0.00 -1.18 0.00 0.00 61.69 61.39 1xs3 s THR 85 Cb 0.03 -3.00 0.34 0.00 1.34 0.00 0.00 72.50 71.20 1xs3 s THR 85 CO 0.02 -0.51 1.89 1.55 -0.54 0.00 0.00 174.62 177.04 1xs3 h PRO 86 N -1.15 0.00 -0.12 3.99 0.13 -1.88 -2.89 132.00 130.07 1xs3 h PRO 86 Ca -0.46 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.51 1xs3 h PRO 86 Cb 1.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.38 1xs3 h PRO 86 CO 0.56 0.00 -0.60 0.22 -0.23 0.00 0.00 178.00 177.95 1xs3 h ASP 87 N 0.00 0.47 0.31 1.44 3.58 -1.94 -3.04 116.42 117.23 1xs3 h ASP 87 Ca 0.00 -0.26 -0.09 0.00 0.42 0.00 0.00 57.03 57.09 1xs3 h ASP 87 Cb 0.43 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.33 1xs3 h ASP 87 CO 0.00 0.96 -0.39 -0.33 -2.88 0.00 0.00 179.24 176.59 1xs3 h GLU 88 N 0.31 0.12 0.00 0.28 4.39 -1.89 -3.55 114.58 114.24 1xs3 h GLU 88 Ca -0.00 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1xs3 h GLU 88 Cb 1.13 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.78 1xs3 h GLU 88 CO 0.10 0.50 0.00 0.00 -1.16 0.00 0.00 179.01 178.46