#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 1.50 -3.44 0.03 0.00 -1.26 -5.02 116.66 108.46 1xs3 n ARG 11 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.85 57.73 1xs3 n ARG 11 Cb 0.00 -0.95 -0.10 0.00 -0.00 0.00 0.00 32.46 31.40 1xs3 n ARG 11 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.63 177.78 1xs3 s LYS 12 N -1.91 0.28 0.13 2.89 -0.14 -1.26 -5.05 119.74 114.67 1xs3 s LYS 12 Ca 0.00 0.48 -0.33 0.00 -1.36 0.00 0.00 55.97 54.76 1xs3 s LYS 12 Cb 0.00 -0.62 -0.11 0.00 -1.68 0.00 0.00 37.83 35.42 1xs3 s LYS 12 CO 0.00 -0.59 1.55 -0.09 -0.76 0.00 0.00 175.35 175.47 1xs3 h ARG 13 N 8.23 -0.46 -7.39 1.68 2.43 -2.10 -3.42 114.38 113.35 1xs3 h ARG 13 Ca -0.18 0.03 -0.42 0.00 -0.81 0.00 0.00 59.98 58.60 1xs3 h ARG 13 Cb 1.15 0.11 0.19 0.00 -0.42 0.00 0.00 29.97 30.99 1xs3 h ARG 13 CO 0.25 -0.31 0.14 -1.25 -1.51 0.00 0.00 179.97 177.29 1xs3 s PRO 14 N -5.70 -1.03 -0.17 0.20 0.04 -1.26 -5.09 135.00 121.99 1xs3 s PRO 14 Ca -0.15 0.01 -0.33 0.00 0.04 0.00 0.00 61.00 60.57 1xs3 s PRO 14 Cb 0.08 -1.61 0.14 0.00 0.04 0.00 0.00 34.50 33.15 1xs3 s PRO 14 CO 0.62 -3.60 1.15 -1.17 0.04 0.00 0.00 177.00 174.03 1xs3 s LEU 15 N -6.89 -0.19 0.04 -3.56 2.96 -1.26 -5.01 118.68 104.77 1xs3 s LEU 15 Ca 0.70 0.07 -0.23 0.00 -0.22 0.00 0.00 54.13 54.45 1xs3 s LEU 15 Cb -0.11 1.51 -0.13 0.00 0.50 0.00 0.00 46.19 47.97 1xs3 s LEU 15 CO 0.56 -0.28 1.35 0.44 -1.32 0.00 0.00 176.35 177.10 1xs3 h ASP 16 N 2.09 -0.75 -0.37 3.68 3.32 -1.98 -1.49 116.42 120.92 1xs3 h ASP 16 Ca -0.12 0.03 0.11 0.00 0.02 0.00 0.00 57.03 57.07 1xs3 h ASP 16 Cb 1.18 0.21 -0.01 0.00 0.22 0.00 0.00 39.33 40.92 1xs3 h ASP 16 CO 0.25 -0.49 0.41 0.00 -1.72 0.00 0.00 179.24 177.68 1xs3 h ALA 17 N -1.53 2.06 -0.26 3.45 0.00 -1.90 0.63 119.26 121.71 1xs3 h ALA 17 Ca -0.08 -0.01 -0.18 0.00 0.00 0.00 0.00 54.91 54.64 1xs3 h ALA 17 Cb 0.63 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1xs3 h ALA 17 CO 0.11 -0.60 -0.52 0.93 0.00 0.00 0.00 179.25 179.17 1xs3 h GLU 18 N 0.00 0.81 0.28 0.00 4.39 -1.76 -0.15 114.58 118.13 1xs3 h GLU 18 Ca 0.18 -0.53 -0.01 0.00 0.34 0.00 0.00 59.36 59.34 1xs3 h GLU 18 Cb 0.98 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.70 1xs3 h GLU 18 CO -0.00 1.15 -0.13 1.79 -1.16 0.00 0.00 179.01 180.66 1xs3 h THR 19 N 0.56 0.74 -0.27 1.13 1.35 0.17 0.19 112.91 116.78 1xs3 h THR 19 Ca 0.01 -0.10 -0.06 0.00 -0.55 0.00 0.00 66.41 65.71 1xs3 h THR 19 Cb 1.13 0.80 -0.01 0.00 -1.73 0.00 0.00 68.15 68.35 1xs3 h THR 19 CO 0.12 0.02 -0.05 0.16 -0.25 0.00 0.00 175.52 175.52 1xs3 h ILE 20 N -0.42 1.28 -0.53 6.82 3.07 -1.58 -1.23 117.51 124.92 1xs3 h ILE 20 Ca -0.04 -1.06 0.02 0.00 1.55 0.00 0.00 64.86 65.34 1xs3 h ILE 20 Cb 0.32 1.41 -0.03 0.00 -0.27 0.00 0.00 36.82 38.25 1xs3 h ILE 20 CO 0.06 0.33 0.32 -0.09 -1.05 0.00 0.00 178.15 177.73 1xs3 h ARG 21 N 0.28 0.62 -0.36 0.16 2.43 -0.97 -1.33 114.38 115.21 1xs3 h ARG 21 Ca 0.07 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.16 1xs3 h ARG 21 Cb 0.52 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.92 1xs3 h ARG 21 CO 0.02 0.41 0.05 0.87 -1.51 0.00 0.00 179.97 179.81 1xs3 h LYS 22 N 0.64 0.60 -0.24 0.20 1.57 -0.57 0.38 116.57 119.15 1xs3 h LYS 22 Ca 0.21 -0.17 0.04 0.00 -1.87 0.00 0.00 60.65 58.86 1xs3 h LYS 22 Cb 0.00 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.21 1xs3 h LYS 22 CO -0.08 0.68 -0.02 -0.07 -0.57 0.00 0.00 179.45 179.39 1xs3 h LEU 23 N 0.43 -0.13 -0.31 2.94 3.38 -0.89 -0.84 115.31 119.89 1xs3 h LEU 23 Ca 0.11 0.06 -0.07 0.00 0.09 0.00 0.00 57.88 58.07 1xs3 h LEU 23 Cb 0.38 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 1xs3 h LEU 23 CO 0.01 -0.04 -0.07 0.40 0.09 0.00 0.00 178.44 178.83 1xs3 h ILE 24 N 0.05 1.28 -0.97 1.22 2.04 -1.19 -1.14 117.51 118.80 1xs3 h ILE 24 Ca 0.11 -1.10 0.14 0.00 1.00 0.00 0.00 64.86 65.00 1xs3 h ILE 24 Cb 0.15 1.36 -0.08 0.00 -0.74 0.00 0.00 36.82 37.51 1xs3 h ILE 24 CO -0.21 0.36 0.61 -0.33 0.00 0.00 0.00 178.15 178.58 1xs3 h GLU 25 N 0.37 0.85 0.05 2.37 5.08 -0.57 0.25 114.58 122.98 1xs3 h GLU 25 Ca 0.08 -0.05 -0.25 0.00 -1.00 0.00 0.00 59.36 58.14 1xs3 h GLU 25 Cb 0.56 -0.19 0.02 0.00 0.50 0.00 0.00 28.75 29.64 1xs3 h GLU 25 CO 0.03 0.56 -1.00 1.03 -1.00 0.00 0.00 179.01 178.63 1xs3 h SER 26 N 0.87 0.80 0.66 1.42 0.87 -1.02 -3.36 113.55 113.79 1xs3 h SER 26 Ca 0.49 -0.78 -0.03 0.00 -1.23 0.00 0.00 61.79 60.24 1xs3 h SER 26 Cb 0.61 -0.25 0.01 0.00 -0.44 0.00 0.00 62.40 62.33 1xs3 h SER 26 CO -0.26 1.49 -0.32 1.23 -0.53 0.00 0.00 176.83 178.44 1xs3 h GLY 27 N 0.20 -0.92 -1.73 5.77 0.00 -0.30 -3.44 103.07 102.65 1xs3 h GLY 27 Ca -0.14 0.34 -0.50 0.00 0.00 0.00 0.00 47.33 47.04 1xs3 h GLY 27 CO 0.20 -0.34 0.38 1.08 0.00 0.00 0.00 176.54 177.86 1xs3 s LEU 28 N -9.68 3.48 0.00 3.11 1.43 0.79 -5.04 118.68 112.76 1xs3 s LEU 28 Ca -0.15 1.87 0.00 0.00 -1.03 0.00 0.00 54.13 54.81 1xs3 s LEU 28 Cb 0.02 -4.54 0.00 0.00 0.03 0.00 0.00 46.19 41.70 1xs3 s LEU 28 CO 0.50 -1.28 0.00 -0.81 0.23 0.00 0.00 176.35 174.99 1xs3 n PRO 29 N -2.11 0.00 -1.27 1.29 -0.04 -1.26 -4.53 135.00 127.08 1xs3 n PRO 29 Ca 0.09 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.31 1xs3 n PRO 29 Cb 0.53 -0.23 0.13 0.00 -0.04 0.00 0.00 33.50 33.89 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 2.46 -3.17 0.54 1.02 -1.26 -4.98 120.64 115.24 1xs3 n GLU 30 Ca 0.00 -3.26 -0.39 0.00 -0.02 0.00 0.00 57.16 53.49 1xs3 n GLU 30 Cb 0.00 -2.16 -0.06 0.00 -0.02 0.00 0.00 31.44 29.20 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 -3.51 3.54 -0.19 0.62 0.00 -1.26 -4.95 121.76 116.01 1xs3 s ALA 31 Ca 0.57 0.14 -0.04 0.00 0.00 0.00 0.00 51.96 52.63 1xs3 s ALA 31 Cb 0.47 -2.75 -0.02 0.00 0.00 0.00 0.00 23.12 20.82 1xs3 s ALA 31 CO 0.04 0.35 -0.02 0.50 0.00 0.00 0.00 175.76 176.63 1xs3 s ARG 32 N -1.05 3.59 -0.06 0.00 3.52 -0.12 -4.77 118.95 120.05 1xs3 s ARG 32 Ca 0.31 -0.54 0.04 0.00 -0.13 0.00 0.00 55.73 55.42 1xs3 s ARG 32 Cb -0.21 -3.01 -0.00 0.00 -1.56 0.00 0.00 34.95 30.17 1xs3 s ARG 32 CO 0.21 0.05 -0.20 0.08 -0.81 0.00 0.00 175.30 174.63 1xs3 s VAL 33 N 0.87 1.73 -0.09 7.11 1.01 -1.26 0.10 120.40 129.86 1xs3 s VAL 33 Ca 0.00 -0.86 -0.01 0.00 0.00 0.00 0.00 61.98 61.11 1xs3 s VAL 33 Cb -0.14 -1.49 0.03 0.00 0.00 0.00 0.00 36.38 34.78 1xs3 s VAL 33 CO 0.02 0.49 0.00 -0.62 0.00 0.00 0.00 175.10 174.98 1xs3 s ASP 34 N 0.14 1.77 -0.08 3.32 2.15 -0.13 -4.91 116.67 118.94 1xs3 s ASP 34 Ca -0.09 -0.18 0.03 0.00 0.43 0.00 0.00 52.55 52.74 1xs3 s ASP 34 Cb -0.14 -0.48 0.00 0.00 -0.30 0.00 0.00 42.92 42.00 1xs3 s ASP 34 CO 0.05 -0.20 -0.18 -0.69 -0.17 0.00 0.00 175.17 173.97 1xs3 s VAL 35 N 1.95 1.58 -0.09 1.11 1.01 -1.26 0.54 120.40 125.23 1xs3 s VAL 35 Ca 0.04 -0.75 -0.01 0.00 0.00 0.00 0.00 61.98 61.27 1xs3 s VAL 35 Cb -0.13 -1.39 0.03 0.00 0.00 0.00 0.00 36.38 34.89 1xs3 s VAL 35 CO -0.06 0.45 -0.03 -1.58 0.00 0.00 0.00 175.10 173.88 1xs3 s GLN 36 N 0.43 1.03 0.00 2.72 2.00 -0.18 -4.72 119.66 120.94 1xs3 s GLN 36 Ca -0.15 -0.06 0.00 0.00 -2.00 0.00 0.00 55.36 53.15 1xs3 s GLN 36 Cb -0.16 -1.25 0.00 0.00 0.80 0.00 0.00 33.01 32.40 1xs3 s GLN 36 CO 0.06 -0.28 0.00 0.41 -0.50 0.00 0.00 175.29 174.97 1xs3 n GLY 37 N 5.03 0.09 3.60 2.59 0.00 -1.26 -1.55 105.19 113.69 1xs3 n GLY 37 Ca -0.10 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.53 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 0.31 0.43 1.61 2.12 -1.26 -4.88 118.70 117.02 1xs3 s GLU 38 Ca 0.00 -0.12 -0.23 0.00 0.36 0.00 0.00 54.97 54.98 1xs3 s GLU 38 Cb 0.00 0.14 -0.08 0.00 0.26 0.00 0.00 34.13 34.44 1xs3 s GLU 38 CO 0.00 -0.14 1.08 0.34 -0.54 0.00 0.00 175.26 176.01 1xs3 s ASP 39 N -2.23 6.54 -0.68 -1.70 2.15 -1.26 -3.27 116.67 116.22 1xs3 s ASP 39 Ca 0.10 2.10 0.00 0.00 0.43 0.00 0.00 52.55 55.18 1xs3 s ASP 39 Cb -0.01 -2.59 0.00 0.00 -0.30 0.00 0.00 42.92 40.03 1xs3 s ASP 39 CO -0.05 -0.65 0.00 0.61 -0.17 0.00 0.00 175.17 174.92 1xs3 n GLY 40 N 0.30 0.87 3.38 2.66 0.00 -1.26 -4.86 105.19 106.28 1xs3 n GLY 40 Ca 0.06 -0.59 -0.10 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.18 0.05 -0.35 1.61 1.01 -1.20 -4.23 120.40 115.11 1xs3 s VAL 41 Ca 0.00 -1.28 -0.29 0.00 0.00 0.00 0.00 61.98 60.41 1xs3 s VAL 41 Cb 0.00 -1.82 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1xs3 s VAL 41 CO 0.00 -0.25 1.42 -1.38 0.00 0.00 0.00 175.10 174.90 1xs3 s HIS 42 N -3.95 2.42 0.28 5.22 -3.43 -1.26 -4.24 115.29 110.32 1xs3 s HIS 42 Ca 0.16 0.72 0.04 0.00 -0.80 0.00 0.00 55.06 55.18 1xs3 s HIS 42 Cb 0.02 -4.13 -0.06 0.00 -1.43 0.00 0.00 32.58 26.99 1xs3 s HIS 42 CO 0.00 -2.07 0.02 -0.59 -2.00 0.00 0.00 174.74 170.10 1xs3 s PHE 43 N 5.14 1.78 -0.20 0.38 -0.12 -1.26 -4.81 117.98 118.90 1xs3 s PHE 43 Ca 0.62 -0.91 -0.01 0.00 -0.05 0.00 0.00 56.93 56.57 1xs3 s PHE 43 Cb -0.16 -1.09 0.01 0.00 -0.63 0.00 0.00 43.02 41.15 1xs3 s PHE 43 CO 0.29 0.01 -0.13 -1.21 -0.05 0.00 0.00 175.22 174.13 1xs3 s GLU 44 N -3.86 3.15 -0.16 1.99 2.02 -0.60 -2.56 118.70 118.68 1xs3 s GLU 44 Ca 0.32 -0.74 -0.00 0.00 0.02 0.00 0.00 54.97 54.57 1xs3 s GLU 44 Cb 0.07 -2.75 0.04 0.00 0.10 0.00 0.00 34.13 31.58 1xs3 s GLU 44 CO 0.12 -0.20 -0.08 0.00 0.02 0.00 0.00 175.26 175.12 1xs3 s ALA 45 N 1.36 1.59 -0.27 5.21 0.00 0.00 -1.01 121.76 128.65 1xs3 s ALA 45 Ca 0.05 -0.84 -0.07 0.00 0.00 0.00 0.00 51.96 51.10 1xs3 s ALA 45 Cb -0.14 -1.09 -0.01 0.00 0.00 0.00 0.00 23.12 21.88 1xs3 s ALA 45 CO -0.09 -0.65 0.08 0.99 0.00 0.00 0.00 175.76 176.09 1xs3 s THR 46 N 1.59 4.19 -0.03 0.00 2.01 0.19 -3.64 115.64 119.95 1xs3 s THR 46 Ca 0.02 -0.38 0.04 0.00 0.31 0.00 0.00 61.69 61.68 1xs3 s THR 46 Cb -0.14 -3.04 -0.03 0.00 0.01 0.00 0.00 72.50 69.30 1xs3 s THR 46 CO -0.08 0.23 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.25 1xs3 s VAL 47 N 1.57 3.11 -0.11 3.82 1.01 -1.06 -0.95 120.40 127.79 1xs3 s VAL 47 Ca 0.05 -0.79 -0.01 0.00 0.00 0.00 0.00 61.98 61.24 1xs3 s VAL 47 Cb -0.16 -2.25 0.03 0.00 0.00 0.00 0.00 36.38 34.00 1xs3 s VAL 47 CO 0.03 0.53 -0.04 0.54 0.00 0.00 0.00 175.10 176.16 1xs3 s VAL 48 N -0.79 0.83 0.12 2.92 0.11 0.11 -3.23 120.40 120.47 1xs3 s VAL 48 Ca 0.13 -0.24 -0.22 0.00 -2.93 0.00 0.00 61.98 58.71 1xs3 s VAL 48 Cb -0.11 -0.94 0.06 0.00 -1.53 0.00 0.00 36.38 33.87 1xs3 s VAL 48 CO 0.02 0.27 0.57 -0.94 -3.33 0.00 0.00 175.10 171.69 1xs3 s SER 49 N 1.78 -0.51 0.50 3.54 1.04 -0.13 -0.94 113.70 118.97 1xs3 s SER 49 Ca 0.04 0.03 0.28 0.00 0.48 0.00 0.00 55.95 56.78 1xs3 s SER 49 Cb -0.13 0.56 1.19 0.00 0.10 0.00 0.00 66.02 67.74 1xs3 s SER 49 CO -0.07 -0.89 1.93 1.55 0.98 0.00 0.00 173.24 176.73 1xs3 h PRO 50 N 2.22 0.00 -1.00 4.02 0.13 -1.89 -3.14 132.00 132.34 1xs3 h PRO 50 Ca -0.33 0.00 0.22 0.00 -0.87 0.00 0.00 66.00 65.02 1xs3 h PRO 50 Cb 1.28 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.30 1xs3 h PRO 50 CO 0.40 0.13 0.61 0.00 -0.23 0.00 0.00 178.00 178.91 1xs3 h ALA 51 N 1.87 1.82 -0.20 -0.56 0.00 -1.96 0.48 119.26 120.71 1xs3 h ALA 51 Ca -0.00 0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 1xs3 h ALA 51 Cb 0.59 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.29 1xs3 h ALA 51 CO 0.02 -0.23 0.12 1.19 0.00 0.00 0.00 179.25 180.34 1xs3 n PHE 52 N -4.77 0.65 -1.63 0.00 3.72 -1.19 -4.91 117.46 109.33 1xs3 n PHE 52 Ca 0.25 -0.66 -0.44 0.00 -0.05 0.00 0.00 57.45 56.54 1xs3 n PHE 52 Cb 0.68 -0.36 -0.02 0.00 -0.94 0.00 0.00 39.48 38.85 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 0.13 1.73 0.00 -4.37 3.14 0.17 -4.03 118.33 115.11 1xs3 n VAL 53 Ca 0.12 -0.43 0.00 0.00 -2.96 0.00 0.00 64.34 61.07 1xs3 n VAL 53 Cb 0.70 -1.22 0.00 0.00 -1.06 0.00 0.00 33.84 32.25 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 1.31 0.24 3.29 7.55 0.00 -1.26 -4.40 105.19 111.92 1xs3 n GLY 54 Ca 0.09 0.59 -0.32 0.00 0.00 0.00 0.00 46.02 46.38 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 2.56 -0.54 1.61 -2.85 -1.26 -5.09 119.74 114.17 1xs3 s LYS 55 Ca 0.00 -0.88 -0.17 0.00 -1.00 0.00 0.00 55.97 53.93 1xs3 s LYS 55 Cb 0.00 -2.20 0.12 0.00 -2.06 0.00 0.00 37.83 33.69 1xs3 s LYS 55 CO 0.00 0.40 0.52 0.00 0.10 0.00 0.00 175.35 176.38 1xs3 s ALA 56 N -0.21 3.59 1.10 0.59 0.00 -1.26 -4.81 121.76 120.77 1xs3 s ALA 56 Ca -0.02 -2.42 -0.16 0.00 0.00 0.00 0.00 51.96 49.37 1xs3 s ALA 56 Cb -0.13 -3.29 0.24 0.00 0.00 0.00 0.00 23.12 19.94 1xs3 s ALA 56 CO 0.03 -2.04 1.10 -1.25 0.00 0.00 0.00 175.76 173.61 1xs3 s PRO 57 N 1.81 -0.43 0.57 0.00 0.04 -1.26 -4.73 135.00 131.00 1xs3 s PRO 57 Ca 0.05 0.21 0.26 0.00 0.04 0.00 0.00 61.00 61.56 1xs3 s PRO 57 Cb -0.28 -1.66 1.63 0.00 0.04 0.00 0.00 34.50 34.22 1xs3 s PRO 57 CO 0.04 -3.24 2.16 1.25 0.04 0.00 0.00 177.00 177.25 1xs3 h LEU 58 N -2.25 0.00 0.17 -3.56 5.85 -1.98 -1.91 115.31 111.63 1xs3 h LEU 58 Ca -0.50 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.22 1xs3 h LEU 58 Cb 1.31 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.33 1xs3 h LEU 58 CO 0.46 0.00 -0.17 0.00 -0.34 0.00 0.00 178.44 178.40 1xs3 h ALA 59 N 1.89 -0.34 -0.20 1.25 0.00 -1.98 0.30 119.26 120.18 1xs3 h ALA 59 Ca 0.05 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.77 1xs3 h ALA 59 Cb 0.26 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1xs3 h ALA 59 CO -0.00 -0.71 -0.43 0.00 0.00 0.00 0.00 179.25 178.11 1xs3 h ARG 60 N -0.37 0.65 0.19 0.00 2.47 -1.78 -0.53 114.38 115.01 1xs3 h ARG 60 Ca 0.00 -0.43 0.00 0.00 -1.26 0.00 0.00 59.98 58.30 1xs3 h ARG 60 Cb 0.34 0.06 -0.01 0.00 -1.65 0.00 0.00 29.97 28.70 1xs3 h ARG 60 CO -0.04 1.04 -0.18 1.25 0.56 0.00 0.00 179.97 182.61 1xs3 h HIS 61 N 0.34 -0.46 -0.42 3.04 2.76 -1.26 -1.47 115.15 117.68 1xs3 h HIS 61 Ca 0.00 0.00 -0.11 0.00 -2.20 0.00 0.00 60.37 58.07 1xs3 h HIS 61 Cb 1.03 0.18 -0.02 0.00 1.55 0.00 0.00 27.41 30.15 1xs3 h HIS 61 CO 0.09 -0.27 -0.18 0.00 -1.30 0.00 0.00 177.93 176.27 1xs3 h ARG 62 N -0.39 0.80 -0.42 5.26 3.08 -0.46 -2.01 114.38 120.24 1xs3 h ARG 62 Ca -0.00 -0.30 0.06 0.00 0.07 0.00 0.00 59.98 59.81 1xs3 h ARG 62 Cb 0.36 -0.05 -0.05 0.00 0.08 0.00 0.00 29.97 30.31 1xs3 h ARG 62 CO -0.04 0.92 0.10 0.52 -1.07 0.00 0.00 179.97 180.40 1xs3 h MET 63 N 0.71 0.23 -0.30 0.04 2.86 -0.80 0.37 114.93 118.05 1xs3 h MET 63 Ca 0.11 -0.01 -0.12 0.00 -2.06 0.00 0.00 59.70 57.62 1xs3 h MET 63 Cb 0.69 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.29 1xs3 h MET 63 CO 0.05 0.15 -0.27 -0.39 1.06 0.00 0.00 176.91 177.52 1xs3 h VAL 64 N 0.24 1.30 -0.60 -2.22 -1.51 -1.18 -0.80 116.25 111.48 1xs3 h VAL 64 Ca 0.20 -1.43 -0.03 0.00 -1.23 0.00 0.00 66.70 64.21 1xs3 h VAL 64 Cb 0.24 1.56 -0.03 0.00 -2.13 0.00 0.00 31.29 30.92 1xs3 h VAL 64 CO -0.25 0.46 0.25 1.88 -1.23 0.00 0.00 177.57 178.68 1xs3 h TYR 65 N 0.45 0.86 -0.04 5.19 0.05 -0.90 0.11 116.97 122.70 1xs3 h TYR 65 Ca 0.05 -0.04 -0.10 0.00 0.05 0.00 0.00 58.73 58.68 1xs3 h TYR 65 Cb 0.83 -0.27 0.01 0.00 1.01 0.00 0.00 36.73 38.31 1xs3 h TYR 65 CO 0.07 0.66 -0.38 0.00 -1.05 0.00 0.00 178.16 177.46 1xs3 h ALA 66 N 1.42 0.10 0.00 3.88 0.00 -0.21 -3.05 119.26 121.40 1xs3 h ALA 66 Ca 0.20 -0.48 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 1xs3 h ALA 66 Cb 0.15 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1xs3 h ALA 66 CO -0.02 0.21 -0.22 0.00 0.00 0.00 0.00 179.25 179.23 1xs3 h THR 67 N -0.20 0.82 -0.12 0.00 1.03 -0.97 -1.57 112.91 111.89 1xs3 h THR 67 Ca -0.04 -0.85 0.00 0.00 -0.01 0.00 0.00 66.41 65.51 1xs3 h THR 67 Cb 1.07 1.51 0.00 0.00 -1.07 0.00 0.00 68.15 69.66 1xs3 h THR 67 CO 0.08 0.21 0.00 0.18 -0.01 0.00 0.00 175.52 175.98 1xs3 n LEU 68 N -3.79 1.19 -3.44 0.00 4.32 0.36 -4.67 117.00 110.97 1xs3 n LEU 68 Ca -0.02 -0.50 -0.33 0.00 -0.02 0.00 0.00 56.01 55.15 1xs3 n LEU 68 Cb 0.32 -0.08 0.03 0.00 -1.62 0.00 0.00 43.42 42.07 1xs3 n LEU 68 CO 0.34 0.25 -0.21 0.61 -1.22 0.00 0.00 177.39 177.15 1xs3 n GLY 69 N 1.03 -0.23 0.14 -0.72 0.00 -0.59 -4.95 105.19 99.86 1xs3 n GLY 69 Ca 0.15 1.11 -0.28 0.00 0.00 0.00 0.00 46.02 47.00 1xs3 n GLY 69 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1xs3 n GLU 70 N -0.50 0.60 -0.01 1.61 2.13 -1.16 -4.40 120.64 118.90 1xs3 n GLU 70 Ca -0.08 0.26 0.14 0.00 0.66 0.00 0.00 57.16 58.13 1xs3 n GLU 70 Cb 0.65 -1.51 0.64 0.00 0.27 0.00 0.00 31.44 31.49 1xs3 n GLU 70 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1xs3 n LEU 71 N -4.09 0.92 0.07 4.31 4.32 -1.26 -2.50 117.00 118.77 1xs3 n LEU 71 Ca -0.52 -0.33 0.13 0.00 -0.02 0.00 0.00 56.01 55.27 1xs3 n LEU 71 Cb 0.90 -0.01 0.44 0.00 -1.62 0.00 0.00 43.42 43.13 1xs3 n LEU 71 CO 0.08 0.16 0.86 0.80 -1.22 0.00 0.00 177.39 178.07 1xs3 n MET 72 N -0.25 0.18 0.00 3.23 1.56 -1.26 -4.05 117.12 116.53 1xs3 n MET 72 Ca 0.20 0.14 0.00 0.00 -0.27 0.00 0.00 57.70 57.77 1xs3 n MET 72 Cb 0.25 -1.70 0.00 0.00 2.15 0.00 0.00 33.22 33.92 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 1.37 0.00 0.00 -5.12 0.00 -1.23 -4.97 105.19 95.24 1xs3 n GLY 73 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 2.54 1.47 3.69 -0.02 0.00 -1.18 -4.19 105.19 107.50 1xs3 n GLY 74 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.31 -0.03 -2.05 4.61 0.00 -1.04 -4.43 120.51 117.26 1xs3 n ALA 75 Ca 0.00 -0.32 -0.28 0.00 0.00 0.00 0.00 53.44 52.84 1xs3 n ALA 75 Cb 0.00 -2.24 0.03 0.00 0.00 0.00 0.00 19.45 17.24 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 -2.09 3.97 -1.07 0.00 1.01 -1.26 -4.82 121.20 116.94 1xs3 s ILE 76 Ca 0.74 0.25 0.00 0.00 0.00 0.00 0.00 60.65 61.64 1xs3 s ILE 76 Cb -0.30 -3.58 0.00 0.00 0.01 0.00 0.00 42.46 38.59 1xs3 s ILE 76 CO 0.51 -0.65 0.98 1.41 0.00 0.00 0.00 174.94 177.18 1xs3 n HIS 77 N -2.64 0.00 -0.69 3.97 8.25 -1.26 -3.27 115.22 119.59 1xs3 n HIS 77 Ca 0.04 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.44 1xs3 n HIS 77 Cb 0.57 -0.47 -0.08 0.00 1.12 0.00 0.00 29.99 31.12 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xs3 n ALA 78 N -1.47 4.83 -2.69 -1.41 0.00 -1.26 -4.85 120.51 113.67 1xs3 n ALA 78 Ca 0.00 -0.91 -0.37 0.00 0.00 0.00 0.00 53.44 52.16 1xs3 n ALA 78 Cb 0.00 -1.81 -0.08 0.00 0.00 0.00 0.00 19.45 17.56 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 4.16 -0.31 0.00 1.98 -1.20 -4.03 118.68 119.28 1xs3 s LEU 79 Ca 0.33 0.30 -0.08 0.00 -2.89 0.00 0.00 54.13 51.79 1xs3 s LEU 79 Cb 0.16 -2.25 0.01 0.00 0.66 0.00 0.00 46.19 44.77 1xs3 s LEU 79 CO 0.00 0.06 0.11 -1.10 -1.89 0.00 0.00 176.35 173.53 1xs3 s GLN 80 N 0.90 3.15 -0.02 1.98 1.11 -1.06 -5.04 119.66 120.68 1xs3 s GLN 80 Ca 0.12 -0.83 -0.00 0.00 0.01 0.00 0.00 55.36 54.66 1xs3 s GLN 80 Cb -0.13 -3.46 0.03 0.00 -1.01 0.00 0.00 33.01 28.44 1xs3 s GLN 80 CO 0.04 -0.45 0.03 -1.17 0.01 0.00 0.00 175.29 173.75 1xs3 s LEU 81 N 1.54 1.01 -0.07 2.90 0.20 -1.26 -0.82 118.68 122.18 1xs3 s LEU 81 Ca 0.03 0.05 0.04 0.00 0.69 0.00 0.00 54.13 54.94 1xs3 s LEU 81 Cb -0.17 -0.07 -0.00 0.00 -0.43 0.00 0.00 46.19 45.52 1xs3 s LEU 81 CO 0.04 -0.14 -0.21 -0.54 -0.29 0.00 0.00 176.35 175.21 1xs3 s LYS 82 N 1.15 2.48 -0.35 1.98 -0.14 -1.24 -5.03 119.74 118.59 1xs3 s LYS 82 Ca -0.08 -0.76 -0.04 0.00 -1.36 0.00 0.00 55.97 53.73 1xs3 s LYS 82 Cb -0.13 -1.99 0.06 0.00 -1.68 0.00 0.00 37.83 34.10 1xs3 s LYS 82 CO -0.03 0.21 0.10 0.95 -0.76 0.00 0.00 175.35 175.83 1xs3 s THR 83 N 0.22 3.40 0.26 2.17 -4.23 -1.26 -2.56 115.64 113.64 1xs3 s THR 83 Ca -0.12 -1.48 0.09 0.00 -1.18 0.00 0.00 61.69 59.00 1xs3 s THR 83 Cb -0.15 -3.05 -0.05 0.00 1.34 0.00 0.00 72.50 70.59 1xs3 s THR 83 CO 0.06 -0.30 -0.12 -0.76 -0.54 0.00 0.00 174.62 172.95 1xs3 s LEU 84 N 1.28 2.56 0.85 4.79 1.43 -1.20 -4.97 118.68 123.43 1xs3 s LEU 84 Ca -0.00 -1.10 -0.11 0.00 -1.03 0.00 0.00 54.13 51.89 1xs3 s LEU 84 Cb -0.21 -0.80 0.10 0.00 0.03 0.00 0.00 46.19 45.32 1xs3 s LEU 84 CO -0.00 -0.18 1.09 0.42 0.23 0.00 0.00 176.35 177.91 1xs3 s THR 85 N -2.84 2.85 -0.00 5.49 -4.23 -1.25 -0.95 115.64 114.70 1xs3 s THR 85 Ca 0.28 0.27 0.32 0.00 -1.18 0.00 0.00 61.69 61.38 1xs3 s THR 85 Cb 0.00 -2.85 0.36 0.00 1.34 0.00 0.00 72.50 71.35 1xs3 s THR 85 CO 0.11 -0.36 1.94 1.55 -0.54 0.00 0.00 174.62 177.32 1xs3 h PRO 86 N -1.36 0.00 0.00 3.99 0.13 -1.86 -2.68 132.00 130.23 1xs3 h PRO 86 Ca -0.48 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.54 1xs3 h PRO 86 Cb 1.27 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.39 1xs3 h PRO 86 CO 0.56 0.00 -0.50 -0.44 -0.23 0.00 0.00 178.00 177.39 1xs3 h ASP 87 N 0.00 0.00 -0.09 1.44 3.32 -1.94 -3.10 116.42 116.05 1xs3 h ASP 87 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1xs3 h ASP 87 Cb 0.46 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.01 1xs3 h ASP 87 CO 0.00 0.50 0.00 -0.62 -1.72 0.00 0.00 179.24 177.40 1xs3 n GLU 88 N -3.32 1.55 0.00 3.56 -0.58 -1.01 -5.25 120.64 115.59 1xs3 n GLU 88 Ca 0.01 -0.47 0.08 0.00 -0.42 0.00 0.00 57.16 56.36 1xs3 n GLU 88 Cb 0.68 -1.55 0.06 0.00 -0.57 0.00 0.00 31.44 30.06 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65