#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 1.70 -0.65 0.03 3.00 -1.26 -4.85 116.66 114.64 1xs3 n ARG 11 Ca 0.00 -3.26 -0.04 0.00 -0.01 0.00 0.00 57.85 54.53 1xs3 n ARG 11 Cb 0.00 -1.48 -0.04 0.00 0.00 0.00 0.00 32.46 30.94 1xs3 n ARG 11 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 1xs3 n LYS 12 N -0.77 1.30 0.16 5.56 3.00 -1.26 -4.39 118.16 121.77 1xs3 n LYS 12 Ca 0.21 -0.35 -0.07 0.00 -0.00 0.00 0.00 58.31 58.10 1xs3 n LYS 12 Cb 0.82 -1.29 -0.04 0.00 0.00 0.00 0.00 35.03 34.52 1xs3 n LYS 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1xs3 h ARG 13 N 1.53 -0.47 0.00 1.64 3.08 -2.02 -3.47 114.38 114.68 1xs3 h ARG 13 Ca 0.07 0.03 -0.16 0.00 0.07 0.00 0.00 59.98 59.99 1xs3 h ARG 13 Cb 1.12 0.11 0.08 0.00 0.08 0.00 0.00 29.97 31.35 1xs3 h ARG 13 CO 0.10 -0.31 0.05 -0.35 -1.07 0.00 0.00 179.97 178.39 1xs3 n PRO 14 N -4.98 -1.88 0.04 0.04 -0.04 -1.26 -5.06 135.00 121.87 1xs3 n PRO 14 Ca -0.06 -0.70 0.00 0.00 -0.04 0.00 0.00 63.50 62.70 1xs3 n PRO 14 Cb 0.19 -0.66 0.00 0.00 -0.04 0.00 0.00 33.50 33.00 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 0.86 0.09 1.53 7.99 -1.26 -4.54 117.00 121.67 1xs3 n LEU 15 Ca 0.06 0.13 -0.14 0.00 -0.01 0.00 0.00 56.01 56.05 1xs3 n LEU 15 Cb 0.24 -0.25 -0.10 0.00 -0.11 0.00 0.00 43.42 43.20 1xs3 n LEU 15 CO 0.16 -0.63 0.05 -0.78 -1.51 0.00 0.00 177.39 174.69 1xs3 h ASP 16 N 0.00 0.41 -0.33 -1.43 3.58 -1.97 -2.73 116.42 113.95 1xs3 h ASP 16 Ca 0.00 -0.40 -0.10 0.00 0.42 0.00 0.00 57.03 56.96 1xs3 h ASP 16 Cb 0.17 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 1xs3 h ASP 16 CO 0.00 1.27 -0.17 0.00 -2.88 0.00 0.00 179.24 177.46 1xs3 h ALA 17 N 0.68 0.47 -0.11 -0.78 0.00 -1.83 -1.81 119.26 115.89 1xs3 h ALA 17 Ca -0.10 -0.35 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1xs3 h ALA 17 Cb 1.81 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 19.49 1xs3 h ALA 17 CO 0.18 0.39 -0.01 1.05 0.00 0.00 0.00 179.25 180.86 1xs3 h GLU 18 N 0.48 0.20 0.11 0.00 -0.00 -1.80 0.39 114.58 113.96 1xs3 h GLU 18 Ca 0.07 -0.07 0.01 0.00 -0.00 0.00 0.00 59.36 59.37 1xs3 h GLU 18 Cb 0.71 -0.01 -0.02 0.00 -0.00 0.00 0.00 28.75 29.42 1xs3 h GLU 18 CO 0.05 0.47 -0.14 0.00 -0.00 0.00 0.00 179.01 179.39 1xs3 h THR 19 N -0.10 0.67 -0.41 -1.06 1.03 -1.51 0.20 112.91 111.73 1xs3 h THR 19 Ca 0.03 0.00 -0.10 0.00 -0.01 0.00 0.00 66.41 66.33 1xs3 h THR 19 Cb 0.39 0.67 -0.01 0.00 -1.07 0.00 0.00 68.15 68.13 1xs3 h THR 19 CO 0.01 0.00 -0.14 0.16 -0.01 0.00 0.00 175.52 175.54 1xs3 h ILE 20 N -0.30 1.28 0.07 0.00 3.07 -1.35 -1.19 117.51 119.09 1xs3 h ILE 20 Ca 0.02 -1.26 0.01 0.00 1.55 0.00 0.00 64.86 65.17 1xs3 h ILE 20 Cb 0.30 1.23 -0.01 0.00 -0.27 0.00 0.00 36.82 38.07 1xs3 h ILE 20 CO -0.06 0.42 -0.09 -0.09 -1.05 0.00 0.00 178.15 177.28 1xs3 h ARG 21 N 0.64 -0.18 -0.75 0.16 2.43 -0.00 -1.37 114.38 115.31 1xs3 h ARG 21 Ca 0.10 0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.23 1xs3 h ARG 21 Cb 0.69 0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 30.24 1xs3 h ARG 21 CO 0.05 -0.12 0.25 1.57 -1.51 0.00 0.00 179.97 180.21 1xs3 h LYS 22 N -0.19 1.15 -0.16 0.20 2.10 -0.61 0.34 116.57 119.40 1xs3 h LYS 22 Ca 0.01 -0.24 0.04 0.00 -2.00 0.00 0.00 60.65 58.46 1xs3 h LYS 22 Cb 0.19 -0.17 -0.03 0.00 -0.90 0.00 0.00 32.23 31.31 1xs3 h LYS 22 CO -0.04 0.97 -0.06 -0.07 -2.00 0.00 0.00 179.45 178.25 1xs3 h LEU 23 N 1.11 -0.20 -0.25 7.07 3.38 -0.90 -0.03 115.31 125.49 1xs3 h LEU 23 Ca 0.24 0.06 -0.10 0.00 0.09 0.00 0.00 57.88 58.17 1xs3 h LEU 23 Cb 0.28 0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.15 1xs3 h LEU 23 CO -0.01 -0.08 -0.22 0.40 0.09 0.00 0.00 178.44 178.62 1xs3 h ILE 24 N -0.03 1.31 -0.73 1.22 2.04 -1.12 -1.46 117.51 118.75 1xs3 h ILE 24 Ca 0.08 -1.37 0.11 0.00 1.00 0.00 0.00 64.86 64.68 1xs3 h ILE 24 Cb 0.16 1.65 -0.05 0.00 -0.74 0.00 0.00 36.82 37.83 1xs3 h ILE 24 CO -0.18 0.43 0.48 -0.33 0.00 0.00 0.00 178.15 178.55 1xs3 h GLU 25 N 0.30 0.53 0.14 2.37 5.08 -0.66 0.27 114.58 122.61 1xs3 h GLU 25 Ca 0.04 -0.03 -0.22 0.00 -1.00 0.00 0.00 59.36 58.15 1xs3 h GLU 25 Cb 0.77 -0.12 0.02 0.00 0.50 0.00 0.00 28.75 29.93 1xs3 h GLU 25 CO 0.06 0.35 -0.95 0.77 -1.00 0.00 0.00 179.01 178.23 1xs3 h SER 26 N 0.54 0.59 -0.13 1.42 0.02 -0.89 -3.32 113.55 111.79 1xs3 h SER 26 Ca 0.34 -0.91 -0.07 0.00 -0.84 0.00 0.00 61.79 60.31 1xs3 h SER 26 Cb 0.60 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.93 1xs3 h SER 26 CO -0.12 1.45 -0.13 1.23 -1.14 0.00 0.00 176.83 178.12 1xs3 h GLY 27 N -0.17 0.52 -3.04 -3.77 0.00 -0.56 -3.44 103.07 92.62 1xs3 h GLY 27 Ca -0.16 -0.37 -0.48 0.00 0.00 0.00 0.00 47.33 46.32 1xs3 h GLY 27 CO 0.18 0.34 -0.29 1.08 0.00 0.00 0.00 176.54 177.84 1xs3 s LEU 28 N -8.84 4.15 0.00 3.11 2.01 0.90 -5.09 118.68 114.92 1xs3 s LEU 28 Ca -0.07 0.32 0.00 0.00 0.01 0.00 0.00 54.13 54.39 1xs3 s LEU 28 Cb 0.15 -3.14 0.00 0.00 0.01 0.00 0.00 46.19 43.20 1xs3 s LEU 28 CO 0.78 -0.18 0.00 -0.81 1.01 0.00 0.00 176.35 177.15 1xs3 n PRO 29 N -1.46 0.00 -1.20 1.29 -0.04 -1.26 -4.57 135.00 127.76 1xs3 n PRO 29 Ca -0.06 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.21 1xs3 n PRO 29 Cb 0.56 -0.24 0.15 0.00 -0.04 0.00 0.00 33.50 33.92 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 2.36 -2.92 0.54 1.02 -1.26 -4.96 120.64 115.41 1xs3 n GLU 30 Ca 0.00 -3.30 -0.40 0.00 -0.02 0.00 0.00 57.16 53.43 1xs3 n GLU 30 Cb 0.00 -2.07 -0.05 0.00 -0.02 0.00 0.00 31.44 29.30 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 -3.44 3.33 -0.20 0.62 0.00 -1.26 -4.92 121.76 115.89 1xs3 s ALA 31 Ca 0.53 0.34 -0.06 0.00 0.00 0.00 0.00 51.96 52.77 1xs3 s ALA 31 Cb 0.45 -3.07 -0.03 0.00 0.00 0.00 0.00 23.12 20.47 1xs3 s ALA 31 CO 0.03 0.01 0.04 0.50 0.00 0.00 0.00 175.76 176.34 1xs3 s ARG 32 N 0.10 3.74 -0.05 0.00 3.52 -0.20 -4.68 118.95 121.39 1xs3 s ARG 32 Ca 0.41 -0.45 0.05 0.00 -0.13 0.00 0.00 55.73 55.60 1xs3 s ARG 32 Cb -0.21 -3.17 -0.01 0.00 -1.56 0.00 0.00 34.95 30.00 1xs3 s ARG 32 CO 0.24 0.06 -0.20 0.08 -0.81 0.00 0.00 175.30 174.68 1xs3 s VAL 33 N 0.91 1.64 -0.09 7.11 1.01 -1.26 0.19 120.40 129.91 1xs3 s VAL 33 Ca 0.02 -0.84 -0.02 0.00 0.00 0.00 0.00 61.98 61.15 1xs3 s VAL 33 Cb -0.14 -1.40 0.03 0.00 0.00 0.00 0.00 36.38 34.87 1xs3 s VAL 33 CO 0.02 0.46 0.01 -1.81 0.00 0.00 0.00 175.10 173.78 1xs3 s ASP 34 N -0.04 1.80 -0.03 3.32 1.11 -0.20 -4.90 116.67 117.72 1xs3 s ASP 34 Ca -0.03 -0.20 0.05 0.00 0.18 0.00 0.00 52.55 52.54 1xs3 s ASP 34 Cb -0.12 -0.47 -0.01 0.00 1.07 0.00 0.00 42.92 43.39 1xs3 s ASP 34 CO 0.03 -0.21 -0.18 -0.69 1.18 0.00 0.00 175.17 175.30 1xs3 s VAL 35 N 1.95 1.45 -0.09 -1.27 1.01 -1.26 -0.12 120.40 122.07 1xs3 s VAL 35 Ca 0.04 -0.74 -0.01 0.00 0.00 0.00 0.00 61.98 61.27 1xs3 s VAL 35 Cb -0.13 -1.23 0.03 0.00 0.00 0.00 0.00 36.38 35.05 1xs3 s VAL 35 CO -0.06 0.41 -0.03 -1.10 0.00 0.00 0.00 175.10 174.33 1xs3 s GLN 36 N -0.11 0.95 0.00 2.72 -1.52 0.19 -4.68 119.66 117.21 1xs3 s GLN 36 Ca -0.01 -0.03 0.00 0.00 -1.95 0.00 0.00 55.36 53.38 1xs3 s GLN 36 Cb -0.10 -1.19 0.00 0.00 -0.22 0.00 0.00 33.01 31.50 1xs3 s GLN 36 CO 0.01 -0.28 0.00 0.41 -0.25 0.00 0.00 175.29 175.18 1xs3 n GLY 37 N 5.03 0.56 1.78 3.09 0.00 -1.26 -1.54 105.19 112.85 1xs3 n GLY 37 Ca -0.10 -1.40 -0.07 0.00 0.00 0.00 0.00 46.02 44.46 1xs3 n GLY 37 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xs3 n GLU 38 N 0.00 0.41 -3.23 1.61 1.02 -1.26 -4.69 120.64 114.50 1xs3 n GLU 38 Ca 0.00 -1.38 -0.34 0.00 -0.02 0.00 0.00 57.16 55.42 1xs3 n GLU 38 Cb 0.00 1.40 -0.06 0.00 -0.02 0.00 0.00 31.44 32.76 1xs3 n GLU 38 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1xs3 s ASP 39 N -2.11 6.86 0.00 1.62 1.01 -1.26 -3.81 116.67 118.98 1xs3 s ASP 39 Ca 0.13 1.21 0.00 0.00 0.71 0.00 0.00 52.55 54.61 1xs3 s ASP 39 Cb -0.01 -2.34 0.00 0.00 1.01 0.00 0.00 42.92 41.58 1xs3 s ASP 39 CO 0.10 -0.02 0.00 0.61 0.21 0.00 0.00 175.17 176.06 1xs3 n GLY 40 N 0.35 0.62 3.44 0.21 0.00 -1.26 -4.81 105.19 103.74 1xs3 n GLY 40 Ca -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.83 1.68 -0.49 1.61 -7.23 -1.25 -4.57 120.40 107.31 1xs3 s VAL 41 Ca 0.00 -2.12 -0.28 0.00 -1.81 0.00 0.00 61.98 57.77 1xs3 s VAL 41 Cb 0.00 -2.50 0.01 0.00 0.56 0.00 0.00 36.38 34.45 1xs3 s VAL 41 CO 0.00 -0.27 1.47 -1.38 -0.31 0.00 0.00 175.10 174.61 1xs3 s HIS 42 N -2.99 2.26 0.36 2.82 -3.43 -1.26 -4.54 115.29 108.51 1xs3 s HIS 42 Ca 0.30 0.58 0.07 0.00 -0.80 0.00 0.00 55.06 55.21 1xs3 s HIS 42 Cb 0.04 -4.33 -0.07 0.00 -1.43 0.00 0.00 32.58 26.79 1xs3 s HIS 42 CO 0.13 -2.06 -0.02 -0.59 -2.00 0.00 0.00 174.74 170.19 1xs3 s PHE 43 N 6.06 2.32 -0.17 0.38 -0.12 -1.25 -4.84 117.98 120.36 1xs3 s PHE 43 Ca 0.58 -0.66 -0.02 0.00 -0.05 0.00 0.00 56.93 56.78 1xs3 s PHE 43 Cb -0.13 -1.49 -0.01 0.00 -0.63 0.00 0.00 43.02 40.76 1xs3 s PHE 43 CO 0.28 0.40 -0.09 -1.83 -0.05 0.00 0.00 175.22 173.93 1xs3 s GLU 44 N -3.71 3.36 -0.17 1.99 -1.05 -0.59 -2.77 118.70 115.76 1xs3 s GLU 44 Ca 0.34 -0.66 0.00 0.00 -0.15 0.00 0.00 54.97 54.49 1xs3 s GLU 44 Cb 0.07 -2.80 0.04 0.00 -0.44 0.00 0.00 34.13 30.99 1xs3 s GLU 44 CO 0.16 -0.00 -0.08 0.00 0.95 0.00 0.00 175.26 176.29 1xs3 s ALA 45 N 0.92 1.67 -0.25 -0.84 0.00 0.05 -0.64 121.76 122.66 1xs3 s ALA 45 Ca -0.02 -0.93 0.01 0.00 0.00 0.00 0.00 51.96 51.02 1xs3 s ALA 45 Cb -0.15 -1.15 0.04 0.00 0.00 0.00 0.00 23.12 21.87 1xs3 s ALA 45 CO -0.00 -0.73 -0.09 0.99 0.00 0.00 0.00 175.76 175.94 1xs3 s THR 46 N 1.55 2.50 -0.04 0.00 2.01 0.82 -2.94 115.64 119.54 1xs3 s THR 46 Ca 0.01 -1.33 0.02 0.00 0.31 0.00 0.00 61.69 60.69 1xs3 s THR 46 Cb -0.15 -2.36 -0.03 0.00 0.01 0.00 0.00 72.50 69.97 1xs3 s THR 46 CO -0.08 0.09 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.18 1xs3 s VAL 47 N 1.21 3.70 -0.12 3.82 1.01 -0.74 -1.04 120.40 128.25 1xs3 s VAL 47 Ca -0.04 -0.57 -0.01 0.00 0.00 0.00 0.00 61.98 61.36 1xs3 s VAL 47 Cb -0.18 -2.55 0.03 0.00 0.00 0.00 0.00 36.38 33.68 1xs3 s VAL 47 CO -0.05 0.53 -0.06 0.54 0.00 0.00 0.00 175.10 176.06 1xs3 s VAL 48 N -0.88 0.94 -0.04 2.92 0.11 0.13 -3.58 120.40 120.00 1xs3 s VAL 48 Ca 0.14 -0.29 -0.30 0.00 -2.93 0.00 0.00 61.98 58.60 1xs3 s VAL 48 Cb -0.11 -1.01 0.11 0.00 -1.53 0.00 0.00 36.38 33.84 1xs3 s VAL 48 CO 0.04 0.30 0.95 -0.94 -3.33 0.00 0.00 175.10 172.11 1xs3 s SER 49 N 1.74 -0.32 0.48 3.54 1.04 -0.58 -1.03 113.70 118.56 1xs3 s SER 49 Ca 0.04 -0.00 0.32 0.00 0.48 0.00 0.00 55.95 56.79 1xs3 s SER 49 Cb -0.13 0.34 1.31 0.00 0.10 0.00 0.00 66.02 67.64 1xs3 s SER 49 CO -0.08 -0.55 1.93 1.55 0.98 0.00 0.00 173.24 177.07 1xs3 h PRO 50 N 2.00 0.00 -1.01 4.02 0.13 -1.89 -3.15 132.00 132.10 1xs3 h PRO 50 Ca -0.20 0.00 0.23 0.00 -0.87 0.00 0.00 66.00 65.16 1xs3 h PRO 50 Cb 1.23 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.25 1xs3 h PRO 50 CO 0.29 0.00 0.62 0.00 -0.23 0.00 0.00 178.00 178.69 1xs3 h ALA 51 N 2.07 1.92 -0.54 -0.56 0.00 -1.95 0.36 119.26 120.55 1xs3 h ALA 51 Ca 0.00 0.08 -0.31 0.00 0.00 0.00 0.00 54.91 54.68 1xs3 h ALA 51 Cb 0.45 -0.02 -0.16 0.00 0.00 0.00 0.00 17.79 18.06 1xs3 h ALA 51 CO 0.00 -0.33 0.40 1.19 0.00 0.00 0.00 179.25 180.51 1xs3 n PHE 52 N -4.74 1.70 -1.57 0.00 3.72 -1.19 -4.84 117.46 110.55 1xs3 n PHE 52 Ca 0.25 -1.54 -0.40 0.00 -0.05 0.00 0.00 57.45 55.71 1xs3 n PHE 52 Cb 0.73 -0.77 0.03 0.00 -0.94 0.00 0.00 39.48 38.53 1xs3 n PHE 52 CO 0.00 0.00 0.00 1.55 -0.05 0.00 0.00 176.76 178.26 1xs3 n VAL 53 N -0.19 2.71 0.00 -4.37 3.14 0.13 -3.70 118.33 116.04 1xs3 n VAL 53 Ca 0.33 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 61.21 1xs3 n VAL 53 Cb 0.95 -1.01 0.00 0.00 -1.06 0.00 0.00 33.84 32.72 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 1.38 0.29 3.04 7.55 0.00 -1.26 -4.00 105.19 112.18 1xs3 n GLY 54 Ca 0.11 0.44 -0.32 0.00 0.00 0.00 0.00 46.02 46.26 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 2.13 -0.27 1.61 0.00 -1.26 -5.05 119.74 116.91 1xs3 s LYS 55 Ca 0.00 -1.19 -0.28 0.00 0.00 0.00 0.00 55.97 54.50 1xs3 s LYS 55 Cb 0.00 -2.76 -0.06 0.00 0.00 0.00 0.00 37.83 35.01 1xs3 s LYS 55 CO 0.00 -0.54 2.26 0.00 0.00 0.00 0.00 175.35 177.07 1xs3 n ALA 56 N 4.52 1.60 -1.24 0.59 0.00 -1.24 -4.95 120.51 119.79 1xs3 n ALA 56 Ca -0.14 -0.37 -0.31 0.00 0.00 0.00 0.00 53.44 52.62 1xs3 n ALA 56 Cb 0.43 -2.97 0.11 0.00 0.00 0.00 0.00 19.45 17.02 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 6.72 1.94 0.60 0.00 0.04 -1.26 -4.78 135.00 138.26 1xs3 s PRO 57 Ca 1.01 1.06 0.30 0.00 0.04 0.00 0.00 61.00 63.41 1xs3 s PRO 57 Cb -0.32 -1.87 1.63 0.00 0.04 0.00 0.00 34.50 33.98 1xs3 s PRO 57 CO 0.34 -1.83 2.03 1.25 0.04 0.00 0.00 177.00 178.83 1xs3 h LEU 58 N -1.26 0.00 0.24 -3.56 5.85 -1.98 -1.59 115.31 113.00 1xs3 h LEU 58 Ca -0.45 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.25 1xs3 h LEU 58 Cb 1.25 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.28 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 1.63 -0.33 -0.35 1.25 0.00 -1.98 0.14 119.26 119.61 1xs3 h ALA 59 Ca 0.11 -0.10 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 1xs3 h ALA 59 Cb 0.70 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1xs3 h ALA 59 CO -0.00 -0.65 -0.35 0.00 0.00 0.00 0.00 179.25 178.25 1xs3 h ARG 60 N -0.40 0.85 0.29 0.00 2.47 -1.67 -0.61 114.38 115.32 1xs3 h ARG 60 Ca -0.03 -0.45 -0.01 0.00 -1.26 0.00 0.00 59.98 58.22 1xs3 h ARG 60 Cb 0.30 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.64 1xs3 h ARG 60 CO 0.06 1.09 -0.15 1.25 0.56 0.00 0.00 179.97 182.78 1xs3 h HIS 61 N 0.65 -0.39 -0.35 3.04 2.76 -1.31 -1.28 115.15 118.26 1xs3 h HIS 61 Ca 0.06 -0.01 -0.08 0.00 -2.20 0.00 0.00 60.37 58.13 1xs3 h HIS 61 Cb 0.93 0.13 -0.02 0.00 1.55 0.00 0.00 27.41 30.01 1xs3 h HIS 61 CO 0.07 -0.24 -0.13 0.00 -1.30 0.00 0.00 177.93 176.32 1xs3 h ARG 62 N -0.41 0.61 -0.06 5.26 3.08 -0.77 -2.09 114.38 120.01 1xs3 h ARG 62 Ca -0.04 -0.20 0.01 0.00 0.07 0.00 0.00 59.98 59.83 1xs3 h ARG 62 Cb 0.32 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.31 1xs3 h ARG 62 CO 0.06 0.73 -0.00 1.98 -1.07 0.00 0.00 179.97 181.67 1xs3 h MET 63 N 0.56 0.02 -0.59 0.04 4.05 -0.84 0.60 114.93 118.77 1xs3 h MET 63 Ca 0.10 -0.00 -0.07 0.00 -0.28 0.00 0.00 59.70 59.45 1xs3 h MET 63 Cb 0.56 -0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.33 1xs3 h MET 63 CO 0.04 0.01 0.10 -0.39 0.23 0.00 0.00 176.91 176.90 1xs3 h VAL 64 N 0.02 1.26 -0.57 -5.77 -1.51 -1.13 -0.36 116.25 108.18 1xs3 h VAL 64 Ca 0.03 -0.97 -0.04 0.00 -1.23 0.00 0.00 66.70 64.49 1xs3 h VAL 64 Cb 0.03 0.75 -0.03 0.00 -2.13 0.00 0.00 31.29 29.91 1xs3 h VAL 64 CO -0.05 0.36 0.21 1.88 -1.23 0.00 0.00 177.57 178.74 1xs3 h TYR 65 N 0.87 0.85 -0.01 5.19 0.05 -1.11 -0.57 116.97 122.24 1xs3 h TYR 65 Ca 0.18 -0.05 -0.22 0.00 0.05 0.00 0.00 58.73 58.69 1xs3 h TYR 65 Cb 0.41 -0.26 -0.00 0.00 1.01 0.00 0.00 36.73 37.89 1xs3 h TYR 65 CO 0.03 0.67 -0.91 0.00 -1.05 0.00 0.00 178.16 176.90 1xs3 h ALA 66 N 1.40 0.41 -0.01 3.88 0.00 -0.63 -2.18 119.26 122.14 1xs3 h ALA 66 Ca 0.19 -0.70 -0.12 0.00 0.00 0.00 0.00 54.91 54.28 1xs3 h ALA 66 Cb 0.20 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1xs3 h ALA 66 CO -0.01 0.83 -0.55 0.00 0.00 0.00 0.00 179.25 179.52 1xs3 h THR 67 N 0.22 1.39 -0.00 0.00 1.03 -0.69 -2.58 112.91 112.28 1xs3 h THR 67 Ca -0.07 -1.87 0.00 0.00 -0.01 0.00 0.00 66.41 64.46 1xs3 h THR 67 Cb 1.54 2.01 0.00 0.00 -1.07 0.00 0.00 68.15 70.63 1xs3 h THR 67 CO 0.16 0.54 -0.07 0.00 -0.01 0.00 0.00 175.52 176.13 1xs3 n LEU 68 N -3.89 0.40 -2.54 0.00 -0.00 -0.25 -4.71 117.00 106.01 1xs3 n LEU 68 Ca -0.01 0.01 -0.06 0.00 -0.00 0.00 0.00 56.01 55.94 1xs3 n LEU 68 Cb 0.56 -0.16 0.03 0.00 -0.00 0.00 0.00 43.42 43.85 1xs3 n LEU 68 CO 0.41 0.07 0.09 0.61 -0.00 0.00 0.00 177.39 178.57 1xs3 n GLY 69 N 1.23 -0.54 0.23 1.47 0.00 -0.97 -4.98 105.19 101.63 1xs3 n GLY 69 Ca 0.16 0.24 -0.11 0.00 0.00 0.00 0.00 46.02 46.31 1xs3 n GLY 69 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1xs3 h GLU 70 N -0.34 -0.49 -0.16 1.61 4.81 -1.62 -3.19 114.58 115.20 1xs3 h GLU 70 Ca -0.25 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.02 1xs3 h GLU 70 Cb 1.13 0.11 0.00 0.00 0.63 0.00 0.00 28.75 30.62 1xs3 h GLU 70 CO 0.24 -0.20 0.00 1.28 -0.73 0.00 0.00 179.01 179.60 1xs3 n LEU 71 N -5.13 0.93 0.07 1.64 7.99 -1.26 -1.53 117.00 119.70 1xs3 n LEU 71 Ca -0.08 -0.45 0.13 0.00 -0.01 0.00 0.00 56.01 55.60 1xs3 n LEU 71 Cb 0.27 -0.10 0.47 0.00 -0.11 0.00 0.00 43.42 43.94 1xs3 n LEU 71 CO 0.24 0.22 0.89 0.80 -1.51 0.00 0.00 177.39 178.04 1xs3 n MET 72 N -0.04 0.17 0.00 3.23 1.56 -1.20 -4.39 117.12 116.44 1xs3 n MET 72 Ca 0.08 0.19 0.00 0.00 -0.27 0.00 0.00 57.70 57.70 1xs3 n MET 72 Cb 0.16 -1.71 0.00 0.00 2.15 0.00 0.00 33.22 33.82 1xs3 n MET 72 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1xs3 n GLY 73 N 1.12 0.02 0.00 -5.12 0.00 -1.24 -4.92 105.19 95.05 1xs3 n GLY 73 Ca 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 0.33 0.92 3.68 -0.02 0.00 -1.09 -4.21 105.19 104.80 1xs3 n GLY 74 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.01 4.61 0.00 -0.59 -4.30 120.51 120.14 1xs3 n ALA 75 Ca 0.00 0.31 -0.29 0.00 0.00 0.00 0.00 53.44 53.46 1xs3 n ALA 75 Cb 0.00 -2.58 0.03 0.00 0.00 0.00 0.00 19.45 16.90 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 2.94 3.93 0.30 0.00 -1.09 -1.26 -4.90 121.20 121.12 1xs3 s ILE 76 Ca 0.84 0.33 0.17 0.00 -2.23 0.00 0.00 60.65 59.75 1xs3 s ILE 76 Cb -0.51 -3.58 0.17 0.00 -1.58 0.00 0.00 42.46 36.95 1xs3 s ILE 76 CO 0.39 -0.68 1.44 1.12 -1.23 0.00 0.00 174.94 175.98 1xs3 h HIS 77 N -0.31 0.00 0.00 3.97 2.07 -1.99 -2.92 115.15 115.98 1xs3 h HIS 77 Ca -0.45 0.00 -0.12 0.00 -2.85 0.00 0.00 60.37 56.95 1xs3 h HIS 77 Cb 1.24 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 31.17 1xs3 h HIS 77 CO 0.53 0.00 -0.15 0.00 -3.07 0.00 0.00 177.93 175.23 1xs3 n ALA 78 N -1.64 4.84 -2.56 6.11 0.00 -1.26 -4.83 120.51 121.17 1xs3 n ALA 78 Ca -0.01 -1.17 -0.31 0.00 0.00 0.00 0.00 53.44 51.96 1xs3 n ALA 78 Cb 0.42 -2.12 -0.11 0.00 0.00 0.00 0.00 19.45 17.65 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 2.99 -0.22 0.00 2.96 -1.10 -3.91 118.68 119.39 1xs3 s LEU 79 Ca 0.43 -0.33 -0.03 0.00 -0.22 0.00 0.00 54.13 53.98 1xs3 s LEU 79 Cb 0.20 -1.77 0.00 0.00 0.50 0.00 0.00 46.19 45.13 1xs3 s LEU 79 CO 0.00 0.22 -0.07 -1.10 -1.32 0.00 0.00 176.35 174.08 1xs3 s GLN 80 N -1.86 3.24 -0.14 1.98 -1.52 -1.11 -5.03 119.66 115.21 1xs3 s GLN 80 Ca 0.19 -0.71 -0.00 0.00 -1.95 0.00 0.00 55.36 52.89 1xs3 s GLN 80 Cb -0.11 -2.93 0.03 0.00 -0.22 0.00 0.00 33.01 29.78 1xs3 s GLN 80 CO 0.10 -0.23 -0.07 -1.17 -0.25 0.00 0.00 175.29 173.67 1xs3 s LEU 81 N 1.43 1.47 -0.23 2.90 1.98 -1.25 -0.77 118.68 124.21 1xs3 s LEU 81 Ca 0.05 -0.51 0.02 0.00 -2.89 0.00 0.00 54.13 50.80 1xs3 s LEU 81 Cb -0.14 -0.92 0.04 0.00 0.66 0.00 0.00 46.19 45.82 1xs3 s LEU 81 CO -0.05 -0.14 -0.14 -0.54 -1.89 0.00 0.00 176.35 173.59 1xs3 s LYS 82 N 1.64 2.61 -0.31 1.98 -0.14 -1.15 -5.03 119.74 119.33 1xs3 s LYS 82 Ca 0.03 -1.10 0.01 0.00 -1.36 0.00 0.00 55.97 53.54 1xs3 s LYS 82 Cb -0.14 -2.78 0.07 0.00 -1.68 0.00 0.00 37.83 33.30 1xs3 s LYS 82 CO -0.08 -0.41 0.01 0.95 -0.76 0.00 0.00 175.35 175.05 1xs3 s THR 83 N 1.20 2.65 0.18 2.17 -4.23 -1.26 -1.79 115.64 114.56 1xs3 s THR 83 Ca -0.02 -1.75 0.03 0.00 -1.18 0.00 0.00 61.69 58.77 1xs3 s THR 83 Cb -0.17 -2.66 -0.05 0.00 1.34 0.00 0.00 72.50 70.96 1xs3 s THR 83 CO -0.08 -0.27 -0.05 -0.76 -0.54 0.00 0.00 174.62 172.93 1xs3 s LEU 84 N 1.12 2.33 0.88 4.79 1.02 -1.23 -4.86 118.68 122.73 1xs3 s LEU 84 Ca -0.01 -1.11 -0.12 0.00 0.02 0.00 0.00 54.13 52.91 1xs3 s LEU 84 Cb -0.20 -0.24 0.12 0.00 0.02 0.00 0.00 46.19 45.89 1xs3 s LEU 84 CO -0.04 -0.45 1.09 0.42 0.02 0.00 0.00 176.35 177.39 1xs3 s THR 85 N -3.45 2.69 0.22 5.49 -4.23 -1.25 -1.53 115.64 113.59 1xs3 s THR 85 Ca 0.22 0.23 0.23 0.00 -1.18 0.00 0.00 61.69 61.19 1xs3 s THR 85 Cb 0.04 -2.78 0.22 0.00 1.34 0.00 0.00 72.50 71.33 1xs3 s THR 85 CO 0.04 -0.29 1.87 1.55 -0.54 0.00 0.00 174.62 177.24 1xs3 h PRO 86 N -1.46 0.00 -0.15 3.99 0.13 -1.89 -2.91 132.00 129.71 1xs3 h PRO 86 Ca -0.49 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.57 1xs3 h PRO 86 Cb 1.28 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.40 1xs3 h PRO 86 CO 0.56 0.24 -0.21 -0.44 -0.23 0.00 0.00 178.00 177.91 1xs3 h ASP 87 N 0.00 0.25 0.06 1.44 3.32 -1.95 -2.65 116.42 116.89 1xs3 h ASP 87 Ca -0.00 -0.07 -0.14 0.00 0.02 0.00 0.00 57.03 56.85 1xs3 h ASP 87 Cb 0.67 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.14 1xs3 h ASP 87 CO 0.03 0.47 -0.46 -0.33 -1.72 0.00 0.00 179.24 177.24 1xs3 h GLU 88 N 0.24 0.47 0.00 3.56 4.39 -1.89 -3.55 114.58 117.80 1xs3 h GLU 88 Ca 0.04 -0.26 0.00 0.00 0.34 0.00 0.00 59.36 59.48 1xs3 h GLU 88 Cb 0.51 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 1xs3 h GLU 88 CO 0.03 0.84 0.00 0.00 -1.16 0.00 0.00 179.01 178.72