#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 1.54 0.00 2.12 0.52 -1.26 -4.88 118.95 117.00 1xs3 s ARG 11 Ca 0.00 -2.11 0.00 0.00 -0.52 0.00 0.00 55.73 53.10 1xs3 s ARG 11 Cb 0.00 -2.91 0.00 0.00 0.52 0.00 0.00 34.95 32.56 1xs3 s ARG 11 CO 0.00 -1.06 0.00 1.17 0.02 0.00 0.00 175.30 175.43 1xs3 n LYS 12 N 3.71 0.00 -3.90 3.54 3.00 -1.26 -5.04 118.16 118.22 1xs3 n LYS 12 Ca 0.05 0.00 -0.28 0.00 -0.00 0.00 0.00 58.31 58.07 1xs3 n LYS 12 Cb 0.36 -0.32 -0.03 0.00 0.00 0.00 0.00 35.03 35.04 1xs3 n LYS 12 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.40 180.29 1xs3 n ARG 13 N -2.73 -0.70 0.00 1.64 0.00 -1.26 -4.90 116.66 108.71 1xs3 n ARG 13 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 57.85 57.83 1xs3 n ARG 13 Cb 0.29 -2.02 0.00 0.00 -0.00 0.00 0.00 32.46 30.72 1xs3 n ARG 13 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1xs3 n PRO 14 N -3.75 -0.27 0.00 2.89 -0.04 -1.26 -5.02 135.00 127.54 1xs3 n PRO 14 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1xs3 n PRO 14 Cb 0.45 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.91 1xs3 n PRO 14 CO 0.00 0.00 0.00 1.47 -0.04 0.00 0.00 175.50 176.93 1xs3 n LEU 15 N 0.00 0.28 0.00 1.53 -0.00 -1.26 -4.75 117.00 112.80 1xs3 n LEU 15 Ca 0.00 -0.37 0.00 0.00 -0.00 0.00 0.00 56.01 55.64 1xs3 n LEU 15 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1xs3 n LEU 15 CO 0.00 0.07 0.00 0.47 -0.00 0.00 0.00 177.39 177.93 1xs3 n ASP 16 N -0.17 0.00 -0.29 1.45 8.00 -1.26 -4.37 116.55 119.90 1xs3 n ASP 16 Ca 0.00 0.00 0.34 0.00 0.71 0.00 0.00 54.79 55.84 1xs3 n ASP 16 Cb 0.08 -0.09 0.71 0.00 -0.02 0.00 0.00 41.12 41.80 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 -0.73 3.05 -0.04 2.24 0.00 -1.85 1.12 119.26 123.05 1xs3 h ALA 17 Ca 0.00 -0.04 -0.18 0.00 0.00 0.00 0.00 54.91 54.69 1xs3 h ALA 17 Cb 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1xs3 h ALA 17 CO 0.00 -1.54 -0.75 1.49 0.00 0.00 0.00 179.25 178.45 1xs3 h GLU 18 N 0.00 0.27 0.56 0.00 4.22 -1.85 -0.77 114.58 117.01 1xs3 h GLU 18 Ca 0.55 -0.24 -0.02 0.00 0.08 0.00 0.00 59.36 59.73 1xs3 h GLU 18 Cb 2.43 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 31.72 1xs3 h GLU 18 CO -0.01 0.91 -0.39 1.79 -2.18 0.00 0.00 179.01 179.13 1xs3 h THR 19 N 0.18 0.21 -0.07 0.32 1.35 0.11 0.32 112.91 115.33 1xs3 h THR 19 Ca -0.03 0.00 -0.19 0.00 -0.55 0.00 0.00 66.41 65.64 1xs3 h THR 19 Cb 1.33 0.21 -0.00 0.00 -1.73 0.00 0.00 68.15 67.95 1xs3 h THR 19 CO 0.12 0.00 -0.76 0.16 -0.25 0.00 0.00 175.52 174.79 1xs3 h ILE 20 N -0.92 1.38 -0.44 6.82 -2.65 -1.63 -2.12 117.51 117.95 1xs3 h ILE 20 Ca -0.06 -2.19 -0.01 0.00 1.03 0.00 0.00 64.86 63.63 1xs3 h ILE 20 Cb 0.76 2.16 -0.02 0.00 -2.05 0.00 0.00 36.82 37.67 1xs3 h ILE 20 CO 0.04 0.66 0.23 -0.09 0.03 0.00 0.00 178.15 179.02 1xs3 h ARG 21 N 0.28 0.62 -0.27 0.16 2.43 -1.03 -1.68 114.38 114.89 1xs3 h ARG 21 Ca -0.04 -0.08 -0.16 0.00 -0.81 0.00 0.00 59.98 58.89 1xs3 h ARG 21 Cb 1.35 -0.12 -0.00 0.00 -0.42 0.00 0.00 29.97 30.78 1xs3 h ARG 21 CO 0.13 0.50 -0.47 0.87 -1.51 0.00 0.00 179.97 179.50 1xs3 h LYS 22 N 0.58 0.80 -0.29 0.20 1.57 -0.39 -1.45 116.57 117.59 1xs3 h LYS 22 Ca 0.15 -0.50 0.05 0.00 -1.87 0.00 0.00 60.65 58.49 1xs3 h LYS 22 Cb 0.07 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.39 1xs3 h LYS 22 CO -0.02 1.13 0.00 -0.07 -0.57 0.00 0.00 179.45 179.92 1xs3 h LEU 23 N 0.56 -0.10 -0.28 2.94 -0.00 -1.21 -0.90 115.31 116.32 1xs3 h LEU 23 Ca 0.02 0.06 -0.10 0.00 -0.00 0.00 0.00 57.88 57.86 1xs3 h LEU 23 Cb 1.07 0.11 -0.01 0.00 -0.00 0.00 0.00 40.66 41.84 1xs3 h LEU 23 CO 0.11 -0.02 -0.22 0.40 -0.00 0.00 0.00 178.44 178.71 1xs3 h ILE 24 N 0.09 1.30 -0.94 1.22 2.04 -1.33 -1.44 117.51 118.46 1xs3 h ILE 24 Ca 0.14 -1.37 0.15 0.00 1.00 0.00 0.00 64.86 64.78 1xs3 h ILE 24 Cb 0.18 1.57 -0.08 0.00 -0.74 0.00 0.00 36.82 37.74 1xs3 h ILE 24 CO -0.23 0.43 0.60 -0.33 0.00 0.00 0.00 178.15 178.63 1xs3 h GLU 25 N 0.38 0.75 0.11 2.37 5.08 -0.90 0.17 114.58 122.54 1xs3 h GLU 25 Ca 0.05 -0.05 -0.22 0.00 -1.00 0.00 0.00 59.36 58.15 1xs3 h GLU 25 Cb 0.77 -0.17 0.02 0.00 0.50 0.00 0.00 28.75 29.88 1xs3 h GLU 25 CO 0.06 0.50 -0.91 0.77 -1.00 0.00 0.00 179.01 178.43 1xs3 h SER 26 N 0.77 0.62 0.11 1.42 0.02 -1.08 -3.35 113.55 112.06 1xs3 h SER 26 Ca 0.48 -0.87 -0.01 0.00 -0.84 0.00 0.00 61.79 60.56 1xs3 h SER 26 Cb 0.71 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.05 1xs3 h SER 26 CO -0.25 1.42 -0.05 1.23 -1.14 0.00 0.00 176.83 178.04 1xs3 h GLY 27 N -0.10 -0.15 -1.48 -3.77 0.00 -0.45 -3.43 103.07 93.68 1xs3 h GLY 27 Ca -0.14 0.06 -0.50 0.00 0.00 0.00 0.00 47.33 46.74 1xs3 h GLY 27 CO 0.17 -0.06 0.40 1.08 0.00 0.00 0.00 176.54 178.13 1xs3 s LEU 28 N -10.10 3.33 0.00 3.11 2.01 0.52 -5.06 118.68 112.50 1xs3 s LEU 28 Ca -0.14 1.52 0.00 0.00 0.01 0.00 0.00 54.13 55.52 1xs3 s LEU 28 Cb 0.05 -4.49 0.00 0.00 0.01 0.00 0.00 46.19 41.76 1xs3 s LEU 28 CO 0.65 -0.92 0.00 -0.81 1.01 0.00 0.00 176.35 176.28 1xs3 n PRO 29 N -2.46 0.00 -1.19 1.29 -0.04 -1.26 -4.56 135.00 126.78 1xs3 n PRO 29 Ca 0.07 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.34 1xs3 n PRO 29 Cb 0.54 -0.25 0.15 0.00 -0.04 0.00 0.00 33.50 33.90 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 2.34 -2.89 0.54 -0.58 -1.26 -4.98 120.64 113.81 1xs3 n GLU 30 Ca 0.00 -3.28 -0.41 0.00 -0.42 0.00 0.00 57.16 53.05 1xs3 n GLU 30 Cb 0.00 -2.08 -0.04 0.00 -0.57 0.00 0.00 31.44 28.76 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1xs3 s ALA 31 N -3.43 3.43 -0.45 0.62 0.00 -1.26 -4.85 121.76 115.81 1xs3 s ALA 31 Ca 0.53 0.14 -0.20 0.00 0.00 0.00 0.00 51.96 52.43 1xs3 s ALA 31 Cb 0.45 -3.20 0.03 0.00 0.00 0.00 0.00 23.12 20.40 1xs3 s ALA 31 CO 0.03 -0.48 0.62 1.03 0.00 0.00 0.00 175.76 176.96 1xs3 s ARG 32 N 1.72 3.22 -0.21 0.00 1.81 -0.19 -4.73 118.95 120.57 1xs3 s ARG 32 Ca 0.40 -0.53 -0.05 0.00 -1.72 0.00 0.00 55.73 53.84 1xs3 s ARG 32 Cb -0.17 -3.99 -0.02 0.00 -0.45 0.00 0.00 34.95 30.32 1xs3 s ARG 32 CO 0.16 -1.05 -0.01 0.08 -0.68 0.00 0.00 175.30 173.79 1xs3 s VAL 33 N 2.73 3.74 -0.10 3.52 1.01 -1.26 -1.27 120.40 128.76 1xs3 s VAL 33 Ca 0.20 -0.38 -0.01 0.00 0.00 0.00 0.00 61.98 61.79 1xs3 s VAL 33 Cb -0.15 -2.70 0.03 0.00 0.00 0.00 0.00 36.38 33.56 1xs3 s VAL 33 CO 0.17 0.42 -0.01 -0.62 0.00 0.00 0.00 175.10 175.06 1xs3 s ASP 34 N 1.21 1.93 -0.05 3.32 2.15 -0.27 -4.91 116.67 120.05 1xs3 s ASP 34 Ca 0.03 -0.25 0.03 0.00 0.43 0.00 0.00 52.55 52.79 1xs3 s ASP 34 Cb -0.15 -0.55 0.01 0.00 -0.30 0.00 0.00 42.92 41.93 1xs3 s ASP 34 CO 0.00 -0.20 -0.14 0.54 -0.17 0.00 0.00 175.17 175.21 1xs3 s VAL 35 N 1.90 1.19 -0.09 1.11 0.11 -1.26 0.46 120.40 123.82 1xs3 s VAL 35 Ca 0.04 -0.55 -0.01 0.00 -2.93 0.00 0.00 61.98 58.53 1xs3 s VAL 35 Cb -0.13 -1.06 0.03 0.00 -1.53 0.00 0.00 36.38 33.69 1xs3 s VAL 35 CO -0.06 0.36 -0.03 -1.58 -3.33 0.00 0.00 175.10 170.45 1xs3 s GLN 36 N 0.37 1.01 0.00 1.54 2.00 0.20 -4.75 119.66 120.03 1xs3 s GLN 36 Ca -0.09 -0.06 0.00 0.00 -2.00 0.00 0.00 55.36 53.21 1xs3 s GLN 36 Cb -0.13 -1.23 0.00 0.00 0.80 0.00 0.00 33.01 32.45 1xs3 s GLN 36 CO 0.03 -0.28 0.00 0.41 -0.50 0.00 0.00 175.29 174.95 1xs3 n GLY 37 N 5.01 -0.02 3.75 2.59 0.00 -1.26 -1.52 105.19 113.73 1xs3 n GLY 37 Ca -0.10 -0.86 -0.10 0.00 0.00 0.00 0.00 46.02 44.96 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 2.18 0.21 1.61 2.02 -1.26 -4.71 118.70 116.75 1xs3 s GLU 38 Ca 0.00 -1.50 -0.23 0.00 0.02 0.00 0.00 54.97 53.26 1xs3 s GLU 38 Cb 0.00 0.59 -0.08 0.00 0.10 0.00 0.00 34.13 34.74 1xs3 s GLU 38 CO 0.00 -1.00 0.78 0.16 0.02 0.00 0.00 175.26 175.22 1xs3 s ASP 39 N -3.10 7.25 -0.62 -0.19 1.47 -1.26 -3.70 116.67 116.52 1xs3 s ASP 39 Ca 0.18 1.59 0.00 0.00 1.18 0.00 0.00 52.55 55.50 1xs3 s ASP 39 Cb -0.04 -2.48 0.00 0.00 -0.34 0.00 0.00 42.92 40.06 1xs3 s ASP 39 CO 0.13 0.10 0.00 0.61 0.68 0.00 0.00 175.17 176.69 1xs3 n GLY 40 N 1.09 0.82 3.19 2.12 0.00 -1.24 -4.84 105.19 106.32 1xs3 n GLY 40 Ca -0.03 -0.55 -0.09 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.14 0.11 -0.50 1.61 0.11 -1.24 -4.82 120.40 113.53 1xs3 s VAL 41 Ca 0.00 -1.74 -0.28 0.00 -2.93 0.00 0.00 61.98 57.03 1xs3 s VAL 41 Cb 0.00 -1.89 0.01 0.00 -1.53 0.00 0.00 36.38 32.97 1xs3 s VAL 41 CO 0.00 -0.51 1.42 -1.38 -3.33 0.00 0.00 175.10 171.30 1xs3 s HIS 42 N -4.00 2.32 0.37 1.54 -3.43 -1.26 -4.73 115.29 106.11 1xs3 s HIS 42 Ca 0.19 0.57 0.08 0.00 -0.80 0.00 0.00 55.06 55.10 1xs3 s HIS 42 Cb 0.06 -4.36 -0.07 0.00 -1.43 0.00 0.00 32.58 26.79 1xs3 s HIS 42 CO -0.01 -1.97 -0.02 -0.59 -2.00 0.00 0.00 174.74 170.15 1xs3 s PHE 43 N 5.86 2.48 -0.18 0.38 -0.12 -1.25 -4.85 117.98 120.29 1xs3 s PHE 43 Ca 0.56 -0.56 -0.00 0.00 -0.05 0.00 0.00 56.93 56.88 1xs3 s PHE 43 Cb -0.12 -1.59 0.01 0.00 -0.63 0.00 0.00 43.02 40.69 1xs3 s PHE 43 CO 0.28 0.49 -0.15 -2.00 -0.05 0.00 0.00 175.22 173.79 1xs3 s GLU 44 N -3.68 3.15 -0.16 1.99 2.12 -0.58 -2.58 118.70 118.96 1xs3 s GLU 44 Ca 0.34 -0.76 -0.00 0.00 0.36 0.00 0.00 54.97 54.91 1xs3 s GLU 44 Cb 0.05 -2.68 0.04 0.00 0.26 0.00 0.00 34.13 31.80 1xs3 s GLU 44 CO 0.18 -0.12 -0.06 0.00 -0.54 0.00 0.00 175.26 174.71 1xs3 s ALA 45 N 1.15 1.52 -0.23 6.30 0.00 0.25 -0.63 121.76 130.12 1xs3 s ALA 45 Ca 0.01 -0.83 -0.05 0.00 0.00 0.00 0.00 51.96 51.10 1xs3 s ALA 45 Cb -0.14 -1.11 -0.01 0.00 0.00 0.00 0.00 23.12 21.86 1xs3 s ALA 45 CO -0.06 -0.73 -0.02 0.99 0.00 0.00 0.00 175.76 175.94 1xs3 s THR 46 N 1.62 3.56 -0.10 0.00 2.01 0.17 -3.64 115.64 119.27 1xs3 s THR 46 Ca 0.01 -0.43 0.03 0.00 0.31 0.00 0.00 61.69 61.61 1xs3 s THR 46 Cb -0.15 -2.63 0.01 0.00 0.01 0.00 0.00 72.50 69.74 1xs3 s THR 46 CO -0.08 0.41 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.38 1xs3 s VAL 47 N 1.50 1.69 -0.13 3.82 1.01 -1.09 -1.12 120.40 126.09 1xs3 s VAL 47 Ca 0.06 -0.79 0.01 0.00 0.00 0.00 0.00 61.98 61.26 1xs3 s VAL 47 Cb -0.14 -1.50 0.02 0.00 0.00 0.00 0.00 36.38 34.76 1xs3 s VAL 47 CO -0.02 0.48 -0.14 0.54 0.00 0.00 0.00 175.10 175.96 1xs3 s VAL 48 N 0.64 1.49 0.19 2.92 0.11 -0.40 -3.62 120.40 121.73 1xs3 s VAL 48 Ca -0.13 -0.61 -0.24 0.00 -2.93 0.00 0.00 61.98 58.08 1xs3 s VAL 48 Cb -0.16 -1.38 0.05 0.00 -1.53 0.00 0.00 36.38 33.35 1xs3 s VAL 48 CO 0.04 0.44 0.82 -0.94 -3.33 0.00 0.00 175.10 172.13 1xs3 s SER 49 N 1.26 -0.27 0.53 3.54 1.04 -0.37 -1.03 113.70 118.41 1xs3 s SER 49 Ca -0.01 -0.41 0.32 0.00 0.48 0.00 0.00 55.95 56.33 1xs3 s SER 49 Cb -0.14 0.59 1.31 0.00 0.10 0.00 0.00 66.02 67.88 1xs3 s SER 49 CO -0.06 -1.06 1.97 1.55 0.98 0.00 0.00 173.24 176.62 1xs3 h PRO 50 N 2.00 0.00 -0.78 4.02 0.13 -1.90 -3.22 132.00 132.25 1xs3 h PRO 50 Ca -0.23 0.00 0.18 0.00 -0.87 0.00 0.00 66.00 65.09 1xs3 h PRO 50 Cb 1.25 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.25 1xs3 h PRO 50 CO 0.26 0.06 0.07 0.00 -0.23 0.00 0.00 178.00 178.17 1xs3 h ALA 51 N 1.94 0.91 -0.31 -0.56 0.00 -1.96 0.44 119.26 119.73 1xs3 h ALA 51 Ca -0.00 0.23 -0.19 0.00 0.00 0.00 0.00 54.91 54.95 1xs3 h ALA 51 Cb 0.54 0.38 -0.09 0.00 0.00 0.00 0.00 17.79 18.61 1xs3 h ALA 51 CO 0.01 -0.42 0.24 1.19 0.00 0.00 0.00 179.25 180.27 1xs3 n PHE 52 N -5.30 0.97 -1.67 0.00 3.72 -1.22 -4.93 117.46 109.03 1xs3 n PHE 52 Ca 0.15 -1.37 -0.51 0.00 -0.05 0.00 0.00 57.45 55.68 1xs3 n PHE 52 Cb 0.52 -0.67 -0.05 0.00 -0.94 0.00 0.00 39.48 38.33 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 0.49 0.27 0.00 -4.37 3.14 0.15 -3.79 118.33 114.22 1xs3 n VAL 53 Ca 0.19 -0.05 0.00 0.00 -2.96 0.00 0.00 64.34 61.52 1xs3 n VAL 53 Cb 0.66 -1.45 0.00 0.00 -1.06 0.00 0.00 33.84 31.99 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 3.78 0.31 3.32 7.55 0.00 -1.26 -4.60 105.19 114.28 1xs3 n GLY 54 Ca 0.21 0.31 -0.31 0.00 0.00 0.00 0.00 46.02 46.24 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 2.08 -0.59 1.61 -2.85 -1.25 -5.05 119.74 113.70 1xs3 s LYS 55 Ca 0.00 -0.95 -0.14 0.00 -1.00 0.00 0.00 55.97 53.88 1xs3 s LYS 55 Cb 0.00 -2.04 0.15 0.00 -2.06 0.00 0.00 37.83 33.88 1xs3 s LYS 55 CO 0.00 0.56 0.53 0.00 0.10 0.00 0.00 175.35 176.53 1xs3 s ALA 56 N -0.63 3.69 1.10 0.59 0.00 -1.26 -4.73 121.76 120.52 1xs3 s ALA 56 Ca 0.10 -2.70 -0.15 0.00 0.00 0.00 0.00 51.96 49.20 1xs3 s ALA 56 Cb -0.10 -3.24 0.24 0.00 0.00 0.00 0.00 23.12 20.02 1xs3 s ALA 56 CO -0.01 -2.05 1.10 -1.25 0.00 0.00 0.00 175.76 173.55 1xs3 s PRO 57 N 1.26 -0.37 0.57 0.00 0.04 -1.26 -4.73 135.00 130.50 1xs3 s PRO 57 Ca 0.07 0.24 0.26 0.00 0.04 0.00 0.00 61.00 61.61 1xs3 s PRO 57 Cb -0.25 -1.67 1.59 0.00 0.04 0.00 0.00 34.50 34.21 1xs3 s PRO 57 CO 0.00 -3.21 2.13 1.25 0.04 0.00 0.00 177.00 177.21 1xs3 h LEU 58 N -2.23 0.00 0.22 -3.56 5.85 -1.98 -2.01 115.31 111.61 1xs3 h LEU 58 Ca -0.51 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.21 1xs3 h LEU 58 Cb 1.32 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.34 1xs3 h LEU 58 CO 0.47 0.00 -0.16 0.00 -0.34 0.00 0.00 178.44 178.42 1xs3 h ALA 59 N 1.85 -0.36 -0.28 1.25 0.00 -1.98 0.26 119.26 120.00 1xs3 h ALA 59 Ca 0.07 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1xs3 h ALA 59 Cb 0.36 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 1xs3 h ALA 59 CO -0.00 -0.72 -0.25 0.00 0.00 0.00 0.00 179.25 178.29 1xs3 h ARG 60 N -0.38 0.66 0.23 0.00 2.47 -1.76 -0.29 114.38 115.31 1xs3 h ARG 60 Ca -0.02 -0.34 -0.00 0.00 -1.26 0.00 0.00 59.98 58.37 1xs3 h ARG 60 Cb 0.33 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.64 1xs3 h ARG 60 CO 0.01 0.94 -0.18 1.25 0.56 0.00 0.00 179.97 182.54 1xs3 h HIS 61 N 0.39 -0.47 -0.37 3.04 2.76 -1.28 -1.41 115.15 117.81 1xs3 h HIS 61 Ca 0.05 -0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.14 1xs3 h HIS 61 Cb 0.80 0.18 -0.02 0.00 1.55 0.00 0.00 27.41 29.92 1xs3 h HIS 61 CO 0.07 -0.28 -0.11 0.00 -1.30 0.00 0.00 177.93 176.31 1xs3 h ARG 62 N -0.42 0.64 -0.47 5.26 3.08 -0.52 -2.07 114.38 119.88 1xs3 h ARG 62 Ca -0.01 -0.20 0.03 0.00 0.07 0.00 0.00 59.98 59.88 1xs3 h ARG 62 Cb 0.37 -0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.33 1xs3 h ARG 62 CO -0.01 0.74 0.25 1.98 -1.07 0.00 0.00 179.97 181.85 1xs3 h MET 63 N 0.58 0.48 -0.40 0.04 4.05 -0.69 0.42 114.93 119.41 1xs3 h MET 63 Ca 0.10 -0.03 -0.16 0.00 -0.28 0.00 0.00 59.70 59.34 1xs3 h MET 63 Cb 0.54 -0.11 -0.01 0.00 -0.80 0.00 0.00 31.60 31.22 1xs3 h MET 63 CO 0.03 0.32 -0.37 -0.39 0.23 0.00 0.00 176.91 176.73 1xs3 h VAL 64 N 0.49 1.27 -0.26 -5.77 -1.51 -1.10 -0.46 116.25 108.92 1xs3 h VAL 64 Ca 0.20 -1.54 -0.10 0.00 -1.23 0.00 0.00 66.70 64.02 1xs3 h VAL 64 Cb 0.08 1.35 -0.01 0.00 -2.13 0.00 0.00 31.29 30.58 1xs3 h VAL 64 CO -0.13 0.52 -0.28 1.88 -1.23 0.00 0.00 177.57 178.34 1xs3 h TYR 65 N 0.78 0.58 -0.01 5.19 0.05 -0.97 -1.17 116.97 121.42 1xs3 h TYR 65 Ca 0.07 -0.13 -0.07 0.00 0.05 0.00 0.00 58.73 58.64 1xs3 h TYR 65 Cb 0.96 -0.14 0.01 0.00 1.01 0.00 0.00 36.73 38.57 1xs3 h TYR 65 CO 0.06 0.74 -0.27 0.00 -1.05 0.00 0.00 178.16 177.64 1xs3 h ALA 66 N 1.26 0.05 -0.87 3.88 0.00 -0.09 -2.58 119.26 120.91 1xs3 h ALA 66 Ca 0.06 -0.46 -0.02 0.00 0.00 0.00 0.00 54.91 54.49 1xs3 h ALA 66 Cb 0.71 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.47 1xs3 h ALA 66 CO 0.05 0.11 0.47 0.00 0.00 0.00 0.00 179.25 179.88 1xs3 h THR 67 N -0.42 1.25 -0.01 0.00 1.03 -1.06 -0.93 112.91 112.77 1xs3 h THR 67 Ca -0.03 -0.64 0.00 0.00 -0.01 0.00 0.00 66.41 65.73 1xs3 h THR 67 Cb 1.00 0.09 0.00 0.00 -1.07 0.00 0.00 68.15 68.17 1xs3 h THR 67 CO 0.05 0.29 0.00 0.18 -0.01 0.00 0.00 175.52 176.03 1xs3 n LEU 68 N -4.33 0.31 -2.50 0.00 4.32 -0.45 -4.82 117.00 109.53 1xs3 n LEU 68 Ca 0.09 -0.11 0.00 0.00 -0.02 0.00 0.00 56.01 55.97 1xs3 n LEU 68 Cb 0.10 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.90 1xs3 n LEU 68 CO 0.39 0.05 -0.33 0.61 -1.22 0.00 0.00 177.39 176.89 1xs3 n GLY 69 N 1.00 0.00 0.10 -0.72 0.00 -0.36 -4.90 105.19 100.32 1xs3 n GLY 69 Ca 0.22 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.12 1xs3 n GLY 69 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xs3 n GLU 70 N 1.22 0.67 0.00 1.61 4.71 -1.20 -4.12 120.64 123.54 1xs3 n GLU 70 Ca 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 57.16 57.26 1xs3 n GLU 70 Cb 0.33 -1.60 0.00 0.00 -1.01 0.00 0.00 31.44 29.16 1xs3 n GLU 70 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 1xs3 n LEU 71 N -2.95 0.02 0.08 -4.62 7.99 -1.26 -2.93 117.00 113.33 1xs3 n LEU 71 Ca -0.31 -0.01 0.11 0.00 -0.01 0.00 0.00 56.01 55.79 1xs3 n LEU 71 Cb 1.10 -0.01 0.45 0.00 -0.11 0.00 0.00 43.42 44.85 1xs3 n LEU 71 CO 0.41 0.01 0.85 0.23 -1.51 0.00 0.00 177.39 177.38 1xs3 n MET 72 N -0.49 0.15 0.00 3.23 2.81 -1.26 -4.36 117.12 117.20 1xs3 n MET 72 Ca 0.00 0.29 0.00 0.00 -1.81 0.00 0.00 57.70 56.18 1xs3 n MET 72 Cb 0.01 -1.74 0.00 0.00 -0.71 0.00 0.00 33.22 30.78 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 0.49 0.06 0.00 3.03 0.00 -1.22 -4.93 105.19 102.62 1xs3 n GLY 73 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.01 1.16 3.67 -0.02 0.00 -1.15 -4.50 105.19 104.34 1xs3 n GLY 74 Ca 0.00 0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.88 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 0.00 3.51 0.31 4.61 0.00 -1.18 -3.67 121.76 125.34 1xs3 s ALA 75 Ca 0.00 0.16 0.09 0.00 0.00 0.00 0.00 51.96 52.20 1xs3 s ALA 75 Cb 0.00 -3.33 -0.05 0.00 0.00 0.00 0.00 23.12 19.74 1xs3 s ALA 75 CO 0.00 -0.69 0.05 0.42 0.00 0.00 0.00 175.76 175.54 1xs3 s ILE 76 N 2.25 3.07 -1.62 0.00 1.09 -1.26 -4.99 121.20 119.74 1xs3 s ILE 76 Ca 0.42 -1.85 0.10 0.00 -1.10 0.00 0.00 60.65 58.22 1xs3 s ILE 76 Cb -0.17 -2.88 0.21 0.00 -1.06 0.00 0.00 42.46 38.57 1xs3 s ILE 76 CO 0.13 -0.26 1.16 0.00 -0.10 0.00 0.00 174.94 175.87 1xs3 n HIS 77 N -1.00 0.00 0.18 3.97 1.44 -1.26 -2.74 115.22 115.81 1xs3 n HIS 77 Ca -0.05 0.00 -0.09 0.00 -2.01 0.00 0.00 57.72 55.58 1xs3 n HIS 77 Cb 0.61 -0.19 0.07 0.00 0.12 0.00 0.00 29.99 30.59 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1xs3 n ALA 78 N -1.19 3.64 -2.74 1.59 0.00 -1.26 -4.88 120.51 115.67 1xs3 n ALA 78 Ca 0.06 -1.06 -0.36 0.00 0.00 0.00 0.00 53.44 52.07 1xs3 n ALA 78 Cb 0.07 -1.16 -0.07 0.00 0.00 0.00 0.00 19.45 18.28 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 -1.21 4.30 -0.28 0.00 2.01 -1.11 -3.88 118.68 118.51 1xs3 s LEU 79 Ca 0.21 0.48 -0.06 0.00 0.01 0.00 0.00 54.13 54.78 1xs3 s LEU 79 Cb 0.18 -2.25 0.01 0.00 0.01 0.00 0.00 46.19 44.14 1xs3 s LEU 79 CO 0.04 0.23 0.04 -1.10 1.01 0.00 0.00 176.35 176.57 1xs3 s GLN 80 N -0.14 3.10 -0.01 1.70 -0.21 -1.06 -5.04 119.66 118.00 1xs3 s GLN 80 Ca 0.15 -0.84 0.03 0.00 0.02 0.00 0.00 55.36 54.72 1xs3 s GLN 80 Cb -0.13 -3.27 -0.01 0.00 1.00 0.00 0.00 33.01 30.61 1xs3 s GLN 80 CO 0.04 -0.40 -0.08 -1.17 -2.12 0.00 0.00 175.29 171.55 1xs3 s LEU 81 N 1.47 1.99 -0.12 2.90 2.96 -1.25 -0.59 118.68 126.05 1xs3 s LEU 81 Ca 0.03 -0.15 -0.02 0.00 -0.22 0.00 0.00 54.13 53.76 1xs3 s LEU 81 Cb -0.17 -0.44 0.04 0.00 0.50 0.00 0.00 46.19 46.13 1xs3 s LEU 81 CO 0.01 0.10 0.03 -0.54 -1.32 0.00 0.00 176.35 174.63 1xs3 s LYS 82 N -0.16 0.45 -0.38 1.98 3.01 -1.24 -5.04 119.74 118.36 1xs3 s LYS 82 Ca 0.03 -0.05 -0.07 0.00 -1.01 0.00 0.00 55.97 54.86 1xs3 s LYS 82 Cb -0.04 -1.40 0.06 0.00 -1.01 0.00 0.00 37.83 35.45 1xs3 s LYS 82 CO -0.00 -0.47 0.19 0.95 0.51 0.00 0.00 175.35 176.53 1xs3 s THR 83 N 1.99 3.96 0.19 2.17 -4.23 -1.26 -2.68 115.64 115.79 1xs3 s THR 83 Ca 0.03 -1.33 0.05 0.00 -1.18 0.00 0.00 61.69 59.26 1xs3 s THR 83 Cb -0.14 -3.37 -0.05 0.00 1.34 0.00 0.00 72.50 70.28 1xs3 s THR 83 CO -0.06 -0.38 -0.09 -0.76 -0.54 0.00 0.00 174.62 172.79 1xs3 s LEU 84 N 1.39 2.47 0.80 4.79 2.01 -1.24 -4.94 118.68 123.96 1xs3 s LEU 84 Ca 0.02 -1.07 -0.11 0.00 0.01 0.00 0.00 54.13 52.97 1xs3 s LEU 84 Cb -0.21 -0.45 0.07 0.00 0.01 0.00 0.00 46.19 45.61 1xs3 s LEU 84 CO 0.02 -0.32 1.09 0.42 1.01 0.00 0.00 176.35 178.56 1xs3 s THR 85 N -3.22 3.20 0.04 5.49 -4.23 -1.25 -1.23 115.64 114.43 1xs3 s THR 85 Ca 0.22 0.39 0.33 0.00 -1.18 0.00 0.00 61.69 61.44 1xs3 s THR 85 Cb 0.02 -3.01 0.37 0.00 1.34 0.00 0.00 72.50 71.23 1xs3 s THR 85 CO 0.05 -0.51 1.96 1.55 -0.54 0.00 0.00 174.62 177.13 1xs3 h PRO 86 N -1.15 0.00 -0.27 3.99 0.13 -1.87 -2.93 132.00 129.90 1xs3 h PRO 86 Ca -0.46 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.54 1xs3 h PRO 86 Cb 1.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.37 1xs3 h PRO 86 CO 0.56 0.00 -0.35 0.22 -0.23 0.00 0.00 178.00 178.20 1xs3 h ASP 87 N 0.00 0.62 -0.58 1.44 3.58 -1.94 -3.06 116.42 116.48 1xs3 h ASP 87 Ca 0.00 -0.25 -0.10 0.00 0.42 0.00 0.00 57.03 57.09 1xs3 h ASP 87 Cb 0.46 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.32 1xs3 h ASP 87 CO 0.00 0.91 -0.03 -0.33 -2.88 0.00 0.00 179.24 176.91 1xs3 h GLU 88 N 0.50 1.05 0.00 0.28 4.39 -1.90 -3.55 114.58 115.35 1xs3 h GLU 88 Ca 0.05 -0.35 0.00 0.00 0.34 0.00 0.00 59.36 59.40 1xs3 h GLU 88 Cb 0.84 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.40 1xs3 h GLU 88 CO 0.07 1.05 0.00 0.00 -1.16 0.00 0.00 179.01 178.97