#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 1.89 -0.27 0.03 1.70 -1.26 -4.91 118.95 116.12 1xs3 s ARG 11 Ca 0.00 -2.38 -0.13 0.00 -0.47 0.00 0.00 55.73 52.76 1xs3 s ARG 11 Cb 0.00 -3.33 -0.13 0.00 -0.57 0.00 0.00 34.95 30.92 1xs3 s ARG 11 CO 0.00 -1.07 -0.32 1.63 -1.08 0.00 0.00 175.30 174.46 1xs3 n LYS 12 N 3.52 0.60 -3.82 3.89 4.76 -1.26 -4.80 118.16 121.05 1xs3 n LYS 12 Ca 0.05 0.26 -0.32 0.00 -2.87 0.00 0.00 58.31 55.42 1xs3 n LYS 12 Cb 0.36 -1.50 -0.11 0.00 -1.84 0.00 0.00 35.03 31.93 1xs3 n LYS 12 CO 0.00 0.00 0.00 -0.98 -1.37 0.00 0.00 177.40 175.05 1xs3 s ARG 13 N -2.51 2.48 0.24 1.97 1.70 -1.26 -5.08 118.95 116.49 1xs3 s ARG 13 Ca -0.38 -2.88 -0.30 0.00 -0.47 0.00 0.00 55.73 51.70 1xs3 s ARG 13 Cb 0.14 -3.57 -0.09 0.00 -0.57 0.00 0.00 34.95 30.86 1xs3 s ARG 13 CO 0.51 -1.20 1.28 -1.25 -1.08 0.00 0.00 175.30 173.56 1xs3 s PRO 14 N -0.68 4.42 0.01 3.89 0.04 -1.26 -4.96 135.00 136.46 1xs3 s PRO 14 Ca 0.21 2.05 -0.01 0.00 0.04 0.00 0.00 61.00 63.29 1xs3 s PRO 14 Cb -0.16 -3.17 -0.00 0.00 0.04 0.00 0.00 34.50 31.21 1xs3 s PRO 14 CO -0.07 -0.17 -0.01 1.28 0.04 0.00 0.00 177.00 178.07 1xs3 n LEU 15 N 2.03 0.23 0.02 -3.56 7.99 -1.26 -4.81 117.00 117.64 1xs3 n LEU 15 Ca 0.04 0.03 0.00 0.00 -0.01 0.00 0.00 56.01 56.07 1xs3 n LEU 15 Cb 0.43 -0.14 0.00 0.00 -0.11 0.00 0.00 43.42 43.59 1xs3 n LEU 15 CO 0.58 -0.53 0.00 -0.67 -1.51 0.00 0.00 177.39 175.25 1xs3 n ASP 16 N -2.71 0.05 0.24 -1.43 2.03 -1.26 -4.72 116.55 108.74 1xs3 n ASP 16 Ca -0.00 0.07 0.10 0.00 0.52 0.00 0.00 54.79 55.48 1xs3 n ASP 16 Cb 0.02 0.03 0.57 0.00 -0.72 0.00 0.00 41.12 41.02 1xs3 n ASP 16 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1xs3 h ALA 17 N 0.00 1.17 -0.02 -1.67 0.00 -1.90 -2.49 119.26 114.34 1xs3 h ALA 17 Ca 0.00 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 1xs3 h ALA 17 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1xs3 h ALA 17 CO 0.00 0.25 -0.08 0.93 0.00 0.00 0.00 179.25 180.35 1xs3 h GLU 18 N 0.00 0.10 -0.22 0.00 5.08 -1.89 0.16 114.58 117.81 1xs3 h GLU 18 Ca -0.00 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1xs3 h GLU 18 Cb 0.56 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 1xs3 h GLU 18 CO 0.03 0.71 0.12 0.00 -1.00 0.00 0.00 179.01 178.86 1xs3 h THR 19 N -0.48 1.11 -0.35 1.13 1.03 -1.82 -1.57 112.91 111.95 1xs3 h THR 19 Ca -0.00 -0.30 -0.09 0.00 -0.01 0.00 0.00 66.41 66.01 1xs3 h THR 19 Cb 0.72 0.92 -0.01 0.00 -1.07 0.00 0.00 68.15 68.70 1xs3 h THR 19 CO 0.02 0.11 -0.12 0.16 -0.01 0.00 0.00 175.52 175.68 1xs3 h ILE 20 N 0.24 1.28 -0.03 0.00 3.07 -1.54 -1.15 117.51 119.38 1xs3 h ILE 20 Ca 0.08 -1.21 0.03 0.00 1.55 0.00 0.00 64.86 65.31 1xs3 h ILE 20 Cb 0.07 1.33 -0.04 0.00 -0.27 0.00 0.00 36.82 37.90 1xs3 h ILE 20 CO -0.01 0.40 -0.19 -0.09 -1.05 0.00 0.00 178.15 177.20 1xs3 h ARG 21 N 0.49 -0.29 -0.47 0.16 2.43 -0.83 -0.95 114.38 114.92 1xs3 h ARG 21 Ca 0.09 0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.20 1xs3 h ARG 21 Cb 0.64 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.23 1xs3 h ARG 21 CO 0.04 -0.19 -0.02 1.57 -1.51 0.00 0.00 179.97 179.86 1xs3 h LYS 22 N -0.30 0.79 -0.14 0.20 2.10 -1.29 -0.26 116.57 117.66 1xs3 h LYS 22 Ca 0.07 -0.22 0.03 0.00 -2.00 0.00 0.00 60.65 58.53 1xs3 h LYS 22 Cb 0.39 -0.09 -0.03 0.00 -0.90 0.00 0.00 32.23 31.60 1xs3 h LYS 22 CO -0.20 0.81 -0.05 1.25 -2.00 0.00 0.00 179.45 179.25 1xs3 h LEU 23 N 0.73 -0.18 -0.41 7.07 7.12 -0.55 -0.49 115.31 128.60 1xs3 h LEU 23 Ca 0.14 0.05 -0.18 0.00 0.13 0.00 0.00 57.88 58.02 1xs3 h LEU 23 Cb 0.48 0.11 -0.00 0.00 -0.53 0.00 0.00 40.66 40.71 1xs3 h LEU 23 CO 0.02 -0.07 -0.66 0.40 -0.13 0.00 0.00 178.44 178.00 1xs3 h ILE 24 N -0.03 1.34 -0.86 4.05 2.04 -1.08 -1.56 117.51 121.41 1xs3 h ILE 24 Ca 0.07 -1.97 0.03 0.00 1.00 0.00 0.00 64.86 64.00 1xs3 h ILE 24 Cb 0.14 1.94 -0.05 0.00 -0.74 0.00 0.00 36.82 38.12 1xs3 h ILE 24 CO -0.16 0.60 0.56 -0.33 0.00 0.00 0.00 178.15 178.83 1xs3 h GLU 25 N 0.38 1.04 0.20 2.37 5.08 -0.66 0.23 114.58 123.22 1xs3 h GLU 25 Ca -0.02 -0.06 -0.27 0.00 -1.00 0.00 0.00 59.36 58.01 1xs3 h GLU 25 Cb 1.23 -0.24 0.03 0.00 0.50 0.00 0.00 28.75 30.27 1xs3 h GLU 25 CO 0.12 0.69 -1.23 0.77 -1.00 0.00 0.00 179.01 178.36 1xs3 h SER 26 N 1.08 0.65 -0.60 1.42 0.02 -1.05 -3.34 113.55 111.72 1xs3 h SER 26 Ca 0.34 -0.93 -0.04 0.00 -0.84 0.00 0.00 61.79 60.32 1xs3 h SER 26 Cb 0.01 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.31 1xs3 h SER 26 CO -0.10 1.59 0.23 1.23 -1.14 0.00 0.00 176.83 178.64 1xs3 h GLY 27 N -0.03 0.97 -2.59 -3.77 0.00 -1.00 -3.43 103.07 93.22 1xs3 h GLY 27 Ca -0.22 -0.54 -0.50 0.00 0.00 0.00 0.00 47.33 46.08 1xs3 h GLY 27 CO 0.20 0.50 -0.02 1.08 0.00 0.00 0.00 176.54 178.31 1xs3 s LEU 28 N -9.74 3.87 0.00 3.11 2.01 0.77 -5.08 118.68 113.63 1xs3 s LEU 28 Ca -0.13 0.82 0.00 0.00 0.01 0.00 0.00 54.13 54.83 1xs3 s LEU 28 Cb 0.13 -3.70 0.00 0.00 0.01 0.00 0.00 46.19 42.63 1xs3 s LEU 28 CO 0.80 -0.37 0.00 -0.81 1.01 0.00 0.00 176.35 176.98 1xs3 n PRO 29 N -1.57 0.00 -0.98 1.29 -0.04 -1.26 -4.55 135.00 127.89 1xs3 n PRO 29 Ca -0.01 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.35 1xs3 n PRO 29 Cb 0.55 -0.23 0.23 0.00 -0.04 0.00 0.00 33.50 34.01 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 2.68 -2.60 0.54 1.02 -1.26 -4.97 120.64 116.05 1xs3 n GLU 30 Ca 0.00 -3.07 -0.42 0.00 -0.02 0.00 0.00 57.16 53.66 1xs3 n GLU 30 Cb 0.00 -2.07 -0.04 0.00 -0.02 0.00 0.00 31.44 29.32 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 -3.15 3.28 -0.37 0.62 0.00 -1.26 -4.90 121.76 115.98 1xs3 s ALA 31 Ca 0.52 0.68 -0.13 0.00 0.00 0.00 0.00 51.96 53.03 1xs3 s ALA 31 Cb 0.44 -3.36 0.01 0.00 0.00 0.00 0.00 23.12 20.21 1xs3 s ALA 31 CO 0.09 -0.23 0.25 0.50 0.00 0.00 0.00 175.76 176.37 1xs3 s ARG 32 N 0.51 3.13 -0.17 0.00 3.52 0.02 -4.73 118.95 121.23 1xs3 s ARG 32 Ca 0.52 -0.90 -0.05 0.00 -0.13 0.00 0.00 55.73 55.17 1xs3 s ARG 32 Cb -0.25 -3.84 -0.03 0.00 -1.56 0.00 0.00 34.95 29.27 1xs3 s ARG 32 CO 0.30 -0.62 -0.00 0.14 -0.81 0.00 0.00 175.30 174.31 1xs3 s VAL 33 N 1.66 4.18 -0.09 7.11 -7.23 -1.26 -0.92 120.40 123.84 1xs3 s VAL 33 Ca 0.05 -0.25 -0.02 0.00 -1.81 0.00 0.00 61.98 59.95 1xs3 s VAL 33 Cb -0.18 -2.86 0.03 0.00 0.56 0.00 0.00 36.38 33.93 1xs3 s VAL 33 CO 0.09 0.48 0.01 -1.81 -0.31 0.00 0.00 175.10 173.56 1xs3 s ASP 34 N 0.44 1.74 -0.07 4.85 1.11 0.23 -4.91 116.67 120.07 1xs3 s ASP 34 Ca -0.01 -0.18 0.02 0.00 0.18 0.00 0.00 52.55 52.56 1xs3 s ASP 34 Cb -0.14 -0.44 0.01 0.00 1.07 0.00 0.00 42.92 43.43 1xs3 s ASP 34 CO 0.02 -0.21 -0.14 -0.69 1.18 0.00 0.00 175.17 175.33 1xs3 s VAL 35 N 1.97 1.25 -0.09 -1.27 1.01 -1.26 0.31 120.40 122.32 1xs3 s VAL 35 Ca 0.04 -0.54 -0.01 0.00 0.00 0.00 0.00 61.98 61.47 1xs3 s VAL 35 Cb -0.13 -1.13 0.03 0.00 0.00 0.00 0.00 36.38 35.15 1xs3 s VAL 35 CO -0.06 0.38 -0.03 -1.10 0.00 0.00 0.00 175.10 174.30 1xs3 s GLN 36 N 0.64 0.96 0.00 2.72 -0.21 -0.34 -4.75 119.66 118.68 1xs3 s GLN 36 Ca -0.15 -0.03 0.00 0.00 0.02 0.00 0.00 55.36 55.20 1xs3 s GLN 36 Cb -0.16 -1.20 0.00 0.00 1.00 0.00 0.00 33.01 32.65 1xs3 s GLN 36 CO 0.04 -0.29 0.00 0.41 -2.12 0.00 0.00 175.29 173.34 1xs3 n GLY 37 N 5.05 -0.02 3.59 3.09 0.00 -1.26 -1.56 105.19 114.09 1xs3 n GLY 37 Ca -0.09 -0.39 -0.05 0.00 0.00 0.00 0.00 46.02 45.49 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 0.42 1.61 2.12 -1.26 -4.89 118.70 117.03 1xs3 s GLU 38 Ca 0.00 -0.08 -0.25 0.00 0.36 0.00 0.00 54.97 55.00 1xs3 s GLU 38 Cb 0.00 0.15 -0.08 0.00 0.26 0.00 0.00 34.13 34.46 1xs3 s GLU 38 CO 0.00 -0.14 1.22 0.16 -0.54 0.00 0.00 175.26 175.96 1xs3 s ASP 39 N -1.94 6.33 -0.77 -1.70 -4.77 -1.26 -2.97 116.67 109.58 1xs3 s ASP 39 Ca 0.08 2.45 0.00 0.00 -3.30 0.00 0.00 52.55 51.78 1xs3 s ASP 39 Cb -0.01 -2.62 0.00 0.00 -1.09 0.00 0.00 42.92 39.20 1xs3 s ASP 39 CO -0.05 -0.82 0.00 0.61 0.70 0.00 0.00 175.17 175.62 1xs3 n GLY 40 N 0.62 0.76 3.40 2.12 0.00 -1.26 -4.81 105.19 106.02 1xs3 n GLY 40 Ca 0.05 -0.67 -0.10 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.30 0.05 -0.50 1.61 1.01 -1.16 -4.83 120.40 114.28 1xs3 s VAL 41 Ca 0.00 -1.15 -0.28 0.00 0.00 0.00 0.00 61.98 60.55 1xs3 s VAL 41 Cb 0.00 -1.72 0.01 0.00 0.00 0.00 0.00 36.38 34.67 1xs3 s VAL 41 CO 0.00 -0.24 1.46 -1.38 0.00 0.00 0.00 175.10 174.93 1xs3 s HIS 42 N -3.93 2.26 0.35 5.22 -3.43 -1.26 -4.47 115.29 110.03 1xs3 s HIS 42 Ca 0.14 0.56 0.07 0.00 -0.80 0.00 0.00 55.06 55.03 1xs3 s HIS 42 Cb 0.02 -4.34 -0.07 0.00 -1.43 0.00 0.00 32.58 26.76 1xs3 s HIS 42 CO -0.02 -2.04 -0.03 -0.59 -2.00 0.00 0.00 174.74 170.06 1xs3 s PHE 43 N 6.07 2.28 -0.21 0.38 -0.12 -1.26 -4.84 117.98 120.29 1xs3 s PHE 43 Ca 0.58 -0.67 -0.03 0.00 -0.05 0.00 0.00 56.93 56.76 1xs3 s PHE 43 Cb -0.12 -1.45 -0.00 0.00 -0.63 0.00 0.00 43.02 40.82 1xs3 s PHE 43 CO 0.28 0.39 -0.08 -1.21 -0.05 0.00 0.00 175.22 174.55 1xs3 s GLU 44 N -3.71 3.30 -0.19 1.99 0.41 -0.60 -2.24 118.70 117.65 1xs3 s GLU 44 Ca 0.33 -0.67 0.01 0.00 -0.41 0.00 0.00 54.97 54.23 1xs3 s GLU 44 Cb 0.06 -2.90 0.04 0.00 -1.78 0.00 0.00 34.13 29.55 1xs3 s GLU 44 CO 0.16 -0.19 -0.12 0.00 -0.49 0.00 0.00 175.26 174.62 1xs3 s ALA 45 N 1.40 2.09 -0.18 5.21 0.00 0.81 -1.20 121.76 129.89 1xs3 s ALA 45 Ca 0.05 -1.22 -0.02 0.00 0.00 0.00 0.00 51.96 50.77 1xs3 s ALA 45 Cb -0.14 -1.26 -0.01 0.00 0.00 0.00 0.00 23.12 21.71 1xs3 s ALA 45 CO -0.05 -0.72 -0.09 0.99 0.00 0.00 0.00 175.76 175.89 1xs3 s THR 46 N 1.36 3.11 -0.01 0.00 2.01 0.15 -2.32 115.64 119.95 1xs3 s THR 46 Ca -0.00 -0.60 0.07 0.00 0.31 0.00 0.00 61.69 61.46 1xs3 s THR 46 Cb -0.16 -2.37 -0.02 0.00 0.01 0.00 0.00 72.50 69.97 1xs3 s THR 46 CO -0.09 0.47 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.41 1xs3 s VAL 47 N 1.06 1.70 -0.13 3.82 1.01 0.77 -0.60 120.40 128.03 1xs3 s VAL 47 Ca 0.00 -0.96 -0.01 0.00 0.00 0.00 0.00 61.98 61.01 1xs3 s VAL 47 Cb -0.15 -1.42 0.03 0.00 0.00 0.00 0.00 36.38 34.85 1xs3 s VAL 47 CO -0.02 0.44 -0.05 0.54 0.00 0.00 0.00 175.10 176.01 1xs3 s VAL 48 N -0.55 0.93 0.17 2.92 0.11 -0.10 -2.63 120.40 121.26 1xs3 s VAL 48 Ca 0.08 -0.36 -0.24 0.00 -2.93 0.00 0.00 61.98 58.54 1xs3 s VAL 48 Cb -0.08 -1.05 0.06 0.00 -1.53 0.00 0.00 36.38 33.77 1xs3 s VAL 48 CO -0.00 0.24 0.73 -0.94 -3.33 0.00 0.00 175.10 171.80 1xs3 s SER 49 N 1.73 -0.39 0.51 3.54 1.04 0.99 -0.80 113.70 120.33 1xs3 s SER 49 Ca 0.03 -0.25 0.30 0.00 0.48 0.00 0.00 55.95 56.51 1xs3 s SER 49 Cb -0.14 0.59 1.23 0.00 0.10 0.00 0.00 66.02 67.81 1xs3 s SER 49 CO -0.08 -1.03 1.94 1.55 0.98 0.00 0.00 173.24 176.61 1xs3 h PRO 50 N 2.00 0.00 -0.81 4.02 0.13 -1.89 -3.19 132.00 132.27 1xs3 h PRO 50 Ca -0.26 0.00 0.18 0.00 -0.87 0.00 0.00 66.00 65.05 1xs3 h PRO 50 Cb 1.27 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.28 1xs3 h PRO 50 CO 0.30 0.10 0.26 0.00 -0.23 0.00 0.00 178.00 178.44 1xs3 h ALA 51 N 1.90 1.14 -0.38 -0.56 0.00 -1.96 0.34 119.26 119.74 1xs3 h ALA 51 Ca -0.00 0.17 -0.22 0.00 0.00 0.00 0.00 54.91 54.85 1xs3 h ALA 51 Cb 0.57 0.20 -0.12 0.00 0.00 0.00 0.00 17.79 18.45 1xs3 h ALA 51 CO 0.01 -0.33 0.29 1.19 0.00 0.00 0.00 179.25 180.41 1xs3 n PHE 52 N -5.11 1.20 -1.64 0.00 3.01 -1.20 -4.93 117.46 108.79 1xs3 n PHE 52 Ca 0.17 -1.34 -0.48 0.00 1.01 0.00 0.00 57.45 56.82 1xs3 n PHE 52 Cb 0.54 -0.66 -0.04 0.00 -0.01 0.00 0.00 39.48 39.30 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 0.17 0.33 0.00 -4.37 3.14 0.12 -4.04 118.33 113.67 1xs3 n VAL 53 Ca 0.23 -0.08 0.00 0.00 -2.96 0.00 0.00 64.34 61.53 1xs3 n VAL 53 Cb 0.79 -1.24 0.00 0.00 -1.06 0.00 0.00 33.84 32.33 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 2.72 0.25 3.44 7.55 0.00 -1.26 -4.45 105.19 113.44 1xs3 n GLY 54 Ca 0.16 0.64 -0.33 0.00 0.00 0.00 0.00 46.02 46.49 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 3.06 -0.55 1.61 -0.14 -1.26 -5.07 119.74 117.39 1xs3 s LYS 55 Ca 0.00 -0.66 -0.16 0.00 -1.36 0.00 0.00 55.97 53.79 1xs3 s LYS 55 Cb 0.00 -2.57 0.13 0.00 -1.68 0.00 0.00 37.83 33.71 1xs3 s LYS 55 CO 0.00 0.40 0.52 0.00 -0.76 0.00 0.00 175.35 175.51 1xs3 s ALA 56 N -0.12 3.63 1.08 5.17 0.00 -1.26 -4.79 121.76 125.46 1xs3 s ALA 56 Ca -0.01 -2.52 -0.15 0.00 0.00 0.00 0.00 51.96 49.29 1xs3 s ALA 56 Cb -0.14 -3.29 0.23 0.00 0.00 0.00 0.00 23.12 19.92 1xs3 s ALA 56 CO 0.03 -2.05 1.10 -1.25 0.00 0.00 0.00 175.76 173.59 1xs3 s PRO 57 N 1.69 -0.22 0.56 0.00 0.04 -1.26 -4.73 135.00 131.08 1xs3 s PRO 57 Ca 0.04 0.30 0.25 0.00 0.04 0.00 0.00 61.00 61.63 1xs3 s PRO 57 Cb -0.29 -1.68 1.53 0.00 0.04 0.00 0.00 34.50 34.09 1xs3 s PRO 57 CO 0.03 -3.12 2.09 1.25 0.04 0.00 0.00 177.00 177.29 1xs3 h LEU 58 N -2.17 0.00 0.16 -3.56 5.85 -1.98 -1.96 115.31 111.66 1xs3 h LEU 58 Ca -0.52 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.21 1xs3 h LEU 58 Cb 1.32 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.33 1xs3 h LEU 58 CO 0.50 0.00 -0.19 0.00 -0.34 0.00 0.00 178.44 178.41 1xs3 h ALA 59 N 1.81 -0.36 -0.26 1.25 0.00 -1.98 0.23 119.26 119.95 1xs3 h ALA 59 Ca 0.11 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.83 1xs3 h ALA 59 Cb 0.50 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 1xs3 h ALA 59 CO -0.00 -0.73 -0.37 0.00 0.00 0.00 0.00 179.25 178.15 1xs3 h ARG 60 N -0.40 0.71 0.13 0.00 2.47 -1.75 -0.47 114.38 115.07 1xs3 h ARG 60 Ca 0.01 -0.41 0.01 0.00 -1.26 0.00 0.00 59.98 58.33 1xs3 h ARG 60 Cb 0.39 0.03 -0.02 0.00 -1.65 0.00 0.00 29.97 28.72 1xs3 h ARG 60 CO -0.07 1.03 -0.18 1.25 0.56 0.00 0.00 179.97 182.57 1xs3 h HIS 61 N 0.44 -0.47 -0.47 3.04 2.76 -1.23 -1.31 115.15 117.91 1xs3 h HIS 61 Ca 0.03 0.01 -0.12 0.00 -2.20 0.00 0.00 60.37 58.09 1xs3 h HIS 61 Cb 0.95 0.19 -0.02 0.00 1.55 0.00 0.00 27.41 30.09 1xs3 h HIS 61 CO 0.08 -0.27 -0.17 0.00 -1.30 0.00 0.00 177.93 176.27 1xs3 h ARG 62 N -0.36 0.92 -0.44 5.26 3.08 -0.58 -2.18 114.38 120.08 1xs3 h ARG 62 Ca 0.02 -0.36 0.07 0.00 0.07 0.00 0.00 59.98 59.78 1xs3 h ARG 62 Cb 0.37 -0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.31 1xs3 h ARG 62 CO -0.08 1.01 0.07 1.98 -1.07 0.00 0.00 179.97 181.87 1xs3 h MET 63 N 0.81 0.19 -0.42 0.04 4.05 -0.77 0.42 114.93 119.25 1xs3 h MET 63 Ca 0.12 -0.01 -0.13 0.00 -0.28 0.00 0.00 59.70 59.39 1xs3 h MET 63 Cb 0.71 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.46 1xs3 h MET 63 CO 0.05 0.12 -0.26 -0.39 0.23 0.00 0.00 176.91 176.67 1xs3 h VAL 64 N 0.19 1.27 -0.34 -5.77 -1.51 -1.17 -0.73 116.25 108.20 1xs3 h VAL 64 Ca 0.22 -1.42 -0.06 0.00 -1.23 0.00 0.00 66.70 64.20 1xs3 h VAL 64 Cb 0.28 1.26 -0.02 0.00 -2.13 0.00 0.00 31.29 30.69 1xs3 h VAL 64 CO -0.30 0.48 -0.06 1.88 -1.23 0.00 0.00 177.57 178.34 1xs3 h TYR 65 N 0.75 0.58 -0.00 5.19 0.05 -0.72 0.54 116.97 123.36 1xs3 h TYR 65 Ca 0.09 -0.08 -0.10 0.00 0.05 0.00 0.00 58.73 58.69 1xs3 h TYR 65 Cb 0.84 -0.16 0.01 0.00 1.01 0.00 0.00 36.73 38.43 1xs3 h TYR 65 CO 0.06 0.61 -0.39 0.00 -1.05 0.00 0.00 178.16 177.39 1xs3 h ALA 66 N 1.42 0.05 0.00 3.88 0.00 -0.05 -3.16 119.26 121.40 1xs3 h ALA 66 Ca 0.10 -0.51 -0.05 0.00 0.00 0.00 0.00 54.91 54.46 1xs3 h ALA 66 Cb 0.43 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1xs3 h ALA 66 CO 0.02 0.19 -0.22 0.00 0.00 0.00 0.00 179.25 179.25 1xs3 h THR 67 N -0.34 0.72 -0.00 0.00 1.03 -1.04 -1.76 112.91 111.52 1xs3 h THR 67 Ca -0.05 -0.90 0.00 0.00 -0.01 0.00 0.00 66.41 65.45 1xs3 h THR 67 Cb 1.12 1.56 0.00 0.00 -1.07 0.00 0.00 68.15 69.77 1xs3 h THR 67 CO 0.08 0.21 -0.01 0.18 -0.01 0.00 0.00 175.52 175.97 1xs3 n LEU 68 N -3.66 0.36 -3.64 0.00 4.32 0.17 -4.70 117.00 109.86 1xs3 n LEU 68 Ca -0.01 -0.10 -0.21 0.00 -0.02 0.00 0.00 56.01 55.66 1xs3 n LEU 68 Cb 0.34 -0.02 0.01 0.00 -1.62 0.00 0.00 43.42 42.12 1xs3 n LEU 68 CO 0.33 0.06 -0.09 0.61 -1.22 0.00 0.00 177.39 177.08 1xs3 n GLY 69 N 1.06 -1.24 0.10 -0.72 0.00 -0.66 -4.89 105.19 98.85 1xs3 n GLY 69 Ca 0.22 0.54 0.01 0.00 0.00 0.00 0.00 46.02 46.79 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 -0.44 0.00 -0.26 1.61 -0.00 -1.80 -3.29 114.58 110.39 1xs3 h GLU 70 Ca -0.50 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.86 1xs3 h GLU 70 Cb 1.31 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.06 1xs3 h GLU 70 CO 0.37 0.33 0.00 1.47 -0.00 0.00 0.00 179.01 181.19 1xs3 n LEU 71 N -2.95 1.79 0.00 3.06 -0.00 -1.26 -1.09 117.00 116.54 1xs3 n LEU 71 Ca -0.07 -0.83 0.10 0.00 -0.00 0.00 0.00 56.01 55.21 1xs3 n LEU 71 Cb 0.81 -0.17 0.47 0.00 -0.00 0.00 0.00 43.42 44.53 1xs3 n LEU 71 CO 0.42 0.41 0.81 0.23 -0.00 0.00 0.00 177.39 179.26 1xs3 n MET 72 N 0.43 0.19 0.00 1.47 2.81 -1.24 -4.25 117.12 116.53 1xs3 n MET 72 Ca 0.14 0.12 0.00 0.00 -1.81 0.00 0.00 57.70 56.15 1xs3 n MET 72 Cb 0.32 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.33 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 0.09 0.00 3.03 0.00 -1.25 -4.92 105.19 102.56 1xs3 n GLY 73 Ca 0.08 -0.05 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 -0.09 0.07 3.71 -0.02 0.00 -1.19 -4.51 105.19 103.15 1xs3 n GLY 74 Ca 0.00 -0.41 -0.43 0.00 0.00 0.00 0.00 46.02 45.18 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 2.46 -2.23 4.61 0.00 -0.25 -4.13 120.51 120.97 1xs3 n ALA 75 Ca 0.00 0.39 -0.26 0.00 0.00 0.00 0.00 53.44 53.58 1xs3 n ALA 75 Cb 0.00 -2.51 0.02 0.00 0.00 0.00 0.00 19.45 16.96 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 1.42 4.15 -0.51 0.00 1.09 -1.26 -4.93 121.20 121.15 1xs3 s ILE 76 Ca 0.77 -0.11 0.09 0.00 -1.10 0.00 0.00 60.65 60.30 1xs3 s ILE 76 Cb -0.53 -3.59 0.09 0.00 -1.06 0.00 0.00 42.46 37.37 1xs3 s ILE 76 CO 0.34 -0.53 1.21 1.41 -0.10 0.00 0.00 174.94 177.27 1xs3 n HIS 77 N -2.32 0.30 -0.57 3.97 8.25 -1.26 -2.42 115.22 121.17 1xs3 n HIS 77 Ca 0.02 0.16 -0.05 0.00 -0.26 0.00 0.00 57.72 57.59 1xs3 n HIS 77 Cb 0.57 -0.68 0.01 0.00 1.12 0.00 0.00 29.99 31.02 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 -1.56 4.27 -2.74 -1.41 0.00 -1.26 -4.87 120.51 112.95 1xs3 n ALA 78 Ca -0.01 -0.48 -0.36 0.00 0.00 0.00 0.00 53.44 52.59 1xs3 n ALA 78 Cb 0.10 -1.11 -0.07 0.00 0.00 0.00 0.00 19.45 18.38 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 -0.53 4.31 -0.26 0.00 1.98 -1.01 -3.98 118.68 119.18 1xs3 s LEU 79 Ca 0.09 0.50 -0.07 0.00 -2.89 0.00 0.00 54.13 51.76 1xs3 s LEU 79 Cb 0.07 -2.26 -0.02 0.00 0.66 0.00 0.00 46.19 44.65 1xs3 s LEU 79 CO -0.00 0.24 0.07 -1.10 -1.89 0.00 0.00 176.35 173.67 1xs3 s GLN 80 N -0.22 3.50 -0.02 1.98 -1.52 -0.95 -5.03 119.66 117.39 1xs3 s GLN 80 Ca 0.15 -0.58 0.06 0.00 -1.95 0.00 0.00 55.36 53.05 1xs3 s GLN 80 Cb -0.13 -3.32 -0.01 0.00 -0.22 0.00 0.00 33.01 29.32 1xs3 s GLN 80 CO 0.04 -0.26 -0.22 -1.17 -0.25 0.00 0.00 175.29 173.44 1xs3 s LEU 81 N 1.58 2.03 -0.11 2.90 2.96 -1.25 -0.13 118.68 126.65 1xs3 s LEU 81 Ca 0.05 -0.41 -0.01 0.00 -0.22 0.00 0.00 54.13 53.55 1xs3 s LEU 81 Cb -0.16 -1.14 0.03 0.00 0.50 0.00 0.00 46.19 45.42 1xs3 s LEU 81 CO 0.03 0.25 -0.03 -0.54 -1.32 0.00 0.00 176.35 174.74 1xs3 s LYS 82 N -0.41 1.06 -0.29 1.98 3.01 -0.98 -4.99 119.74 119.12 1xs3 s LYS 82 Ca 0.06 -0.16 0.02 0.00 -1.01 0.00 0.00 55.97 54.88 1xs3 s LYS 82 Cb -0.09 -1.44 0.07 0.00 -1.01 0.00 0.00 37.83 35.35 1xs3 s LYS 82 CO 0.00 -0.34 -0.04 0.95 0.51 0.00 0.00 175.35 176.43 1xs3 s THR 83 N 1.82 2.36 0.22 2.17 -4.23 -1.25 -0.16 115.64 116.57 1xs3 s THR 83 Ca 0.04 -1.78 0.07 0.00 -1.18 0.00 0.00 61.69 58.84 1xs3 s THR 83 Cb -0.13 -2.48 -0.05 0.00 1.34 0.00 0.00 72.50 71.18 1xs3 s THR 83 CO -0.07 -0.20 -0.11 -1.48 -0.54 0.00 0.00 174.62 172.22 1xs3 s LEU 84 N 1.08 2.51 0.78 4.79 2.34 -1.08 -4.98 118.68 124.12 1xs3 s LEU 84 Ca -0.03 -1.07 -0.11 0.00 0.06 0.00 0.00 54.13 52.97 1xs3 s LEU 84 Cb -0.20 -0.60 0.06 0.00 -0.56 0.00 0.00 46.19 44.89 1xs3 s LEU 84 CO -0.05 -0.25 1.10 0.42 -1.06 0.00 0.00 176.35 176.51 1xs3 s THR 85 N -3.05 3.13 -1.99 5.48 -4.23 -1.25 -0.00 115.64 113.73 1xs3 s THR 85 Ca 0.24 0.37 0.16 0.00 -1.18 0.00 0.00 61.69 61.27 1xs3 s THR 85 Cb 0.01 -3.18 0.44 0.00 1.34 0.00 0.00 72.50 71.11 1xs3 s THR 85 CO 0.07 -0.48 1.35 -0.81 -0.54 0.00 0.00 174.62 174.22 1xs3 n PRO 86 N -3.33 0.48 0.06 3.99 -0.04 -1.25 -2.36 135.00 132.55 1xs3 n PRO 86 Ca 0.07 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.51 1xs3 n PRO 86 Cb 0.57 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.45 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 0.00 -0.09 3.54 3.58 -1.94 -3.29 116.42 118.23 1xs3 h ASP 87 Ca 0.00 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.42 1xs3 h ASP 87 Cb 0.00 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.04 1xs3 h ASP 87 CO 0.00 0.74 0.03 -0.62 -2.88 0.00 0.00 179.24 176.52 1xs3 n GLU 88 N -3.12 1.29 0.00 0.28 -0.58 -0.99 -5.25 120.64 112.27 1xs3 n GLU 88 Ca -0.06 -0.34 0.04 0.00 -0.42 0.00 0.00 57.16 56.38 1xs3 n GLU 88 Cb 0.88 -1.37 0.03 0.00 -0.57 0.00 0.00 31.44 30.41 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65