#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 -3.95 -1.97 2.12 3.00 -1.26 -4.94 116.66 109.66 1xs3 n ARG 11 Ca 0.00 0.71 -0.36 0.00 -0.00 0.00 0.00 57.85 58.20 1xs3 n ARG 11 Cb 0.00 -5.22 0.04 0.00 0.00 0.00 0.00 32.46 27.28 1xs3 n ARG 11 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1xs3 n LYS 12 N -3.32 2.93 -3.88 -0.14 0.00 -1.26 -4.96 118.16 107.53 1xs3 n LYS 12 Ca -0.16 -3.73 -0.11 0.00 -0.00 0.00 0.00 58.31 54.30 1xs3 n LYS 12 Cb 0.62 -2.27 -0.12 0.00 -0.00 0.00 0.00 35.03 33.26 1xs3 n LYS 12 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 1xs3 s ARG 13 N -3.91 0.17 0.47 -1.58 1.81 -1.26 -5.15 118.95 109.49 1xs3 s ARG 13 Ca 0.53 -0.13 -0.23 0.00 -1.72 0.00 0.00 55.73 54.18 1xs3 s ARG 13 Cb 0.44 0.07 -0.07 0.00 -0.45 0.00 0.00 34.95 34.94 1xs3 s ARG 13 CO -0.30 -0.03 1.16 -1.25 -0.68 0.00 0.00 175.30 174.20 1xs3 s PRO 14 N -0.46 3.72 0.32 3.54 0.04 -1.26 -5.06 135.00 135.84 1xs3 s PRO 14 Ca -0.05 1.75 0.03 0.00 0.04 0.00 0.00 61.00 62.77 1xs3 s PRO 14 Cb -0.03 -2.37 0.03 0.00 0.04 0.00 0.00 34.50 32.17 1xs3 s PRO 14 CO 0.00 -0.58 0.24 1.28 0.04 0.00 0.00 177.00 177.98 1xs3 n LEU 15 N -0.56 0.00 0.00 -3.56 4.32 -1.26 -5.11 117.00 110.83 1xs3 n LEU 15 Ca 0.08 -1.65 0.00 0.00 -0.02 0.00 0.00 56.01 54.41 1xs3 n LEU 15 Cb 0.48 -0.02 0.00 0.00 -1.62 0.00 0.00 43.42 42.26 1xs3 n LEU 15 CO 0.47 -0.45 0.00 0.47 -1.22 0.00 0.00 177.39 176.66 1xs3 n ASP 16 N -1.90 0.00 0.19 -1.43 8.00 -1.26 -4.67 116.55 115.47 1xs3 n ASP 16 Ca -0.01 0.00 0.09 0.00 0.71 0.00 0.00 54.79 55.58 1xs3 n ASP 16 Cb 0.36 0.00 0.62 0.00 -0.02 0.00 0.00 41.12 42.08 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 0.00 2.03 -0.31 2.24 0.00 -1.87 -1.61 119.26 119.73 1xs3 h ALA 17 Ca 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.75 1xs3 h ALA 17 Cb 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1xs3 h ALA 17 CO 0.00 -0.05 -0.43 0.93 0.00 0.00 0.00 179.25 179.69 1xs3 h GLU 18 N 0.08 0.79 0.30 0.00 5.08 -1.89 -0.52 114.58 118.42 1xs3 h GLU 18 Ca 0.06 -0.43 -0.01 0.00 -1.00 0.00 0.00 59.36 57.97 1xs3 h GLU 18 Cb 0.13 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1xs3 h GLU 18 CO -0.01 1.06 -0.14 1.79 -1.00 0.00 0.00 179.01 180.71 1xs3 h THR 19 N 0.64 0.73 -0.51 1.13 1.35 -1.58 0.35 112.91 115.02 1xs3 h THR 19 Ca 0.04 -0.32 -0.06 0.00 -0.55 0.00 0.00 66.41 65.52 1xs3 h THR 19 Cb 1.00 0.91 -0.02 0.00 -1.73 0.00 0.00 68.15 68.31 1xs3 h THR 19 CO 0.10 0.07 0.09 0.16 -0.25 0.00 0.00 175.52 175.68 1xs3 h ILE 20 N -0.58 1.25 -0.37 6.82 -0.00 -1.52 -1.58 117.51 121.53 1xs3 h ILE 20 Ca -0.04 -0.92 0.00 0.00 -0.00 0.00 0.00 64.86 63.90 1xs3 h ILE 20 Cb 0.42 0.86 -0.02 0.00 -0.00 0.00 0.00 36.82 38.09 1xs3 h ILE 20 CO 0.07 0.33 0.24 -0.09 -0.00 0.00 0.00 178.15 178.70 1xs3 h ARG 21 N 0.72 0.50 -0.62 0.16 2.43 -1.06 -1.67 114.38 114.84 1xs3 h ARG 21 Ca 0.16 -0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.26 1xs3 h ARG 21 Cb 0.39 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.80 1xs3 h ARG 21 CO 0.01 0.35 0.25 0.87 -1.51 0.00 0.00 179.97 179.94 1xs3 h LYS 22 N 0.50 0.92 -0.16 0.20 1.79 -0.81 -0.90 116.57 118.11 1xs3 h LYS 22 Ca 0.14 -0.16 0.02 0.00 -2.18 0.00 0.00 60.65 58.46 1xs3 h LYS 22 Cb -0.03 -0.15 -0.02 0.00 -1.58 0.00 0.00 32.23 30.44 1xs3 h LYS 22 CO -0.03 0.77 0.02 -0.07 -1.08 0.00 0.00 179.45 179.07 1xs3 h LEU 23 N 0.86 -0.01 -0.29 2.94 -0.00 -0.99 -1.13 115.31 116.70 1xs3 h LEU 23 Ca 0.21 0.03 -0.02 0.00 -0.00 0.00 0.00 57.88 58.10 1xs3 h LEU 23 Cb 0.19 0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 40.88 1xs3 h LEU 23 CO -0.02 0.02 0.11 0.40 -0.00 0.00 0.00 178.44 178.96 1xs3 h ILE 24 N 0.09 1.18 -0.74 1.22 1.08 -1.16 -1.13 117.51 118.05 1xs3 h ILE 24 Ca 0.07 -0.55 0.10 0.00 -0.39 0.00 0.00 64.86 64.09 1xs3 h ILE 24 Cb 0.07 1.01 -0.07 0.00 -3.07 0.00 0.00 36.82 34.75 1xs3 h ILE 24 CO -0.10 0.19 0.37 -0.33 -0.69 0.00 0.00 178.15 177.59 1xs3 h GLU 25 N 0.32 0.60 -0.34 2.37 4.39 -0.91 0.29 114.58 121.29 1xs3 h GLU 25 Ca 0.10 -0.04 -0.10 0.00 0.34 0.00 0.00 59.36 59.66 1xs3 h GLU 25 Cb 0.19 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 1xs3 h GLU 25 CO -0.01 0.40 -0.16 1.03 -1.16 0.00 0.00 179.01 179.11 1xs3 h SER 26 N 0.62 0.73 0.53 1.42 0.87 -1.01 -3.31 113.55 113.41 1xs3 h SER 26 Ca 0.37 -0.40 -0.03 0.00 -1.23 0.00 0.00 61.79 60.50 1xs3 h SER 26 Cb 0.40 -0.20 0.01 0.00 -0.44 0.00 0.00 62.40 62.17 1xs3 h SER 26 CO -0.28 0.97 -0.25 1.23 -0.53 0.00 0.00 176.83 177.97 1xs3 h GLY 27 N 0.49 -0.74 -1.64 5.77 0.00 -0.39 -3.44 103.07 103.12 1xs3 h GLY 27 Ca 0.08 0.27 -0.50 0.00 0.00 0.00 0.00 47.33 47.18 1xs3 h GLY 27 CO 0.05 -0.27 0.37 1.08 0.00 0.00 0.00 176.54 177.77 1xs3 s LEU 28 N -9.62 3.38 0.00 3.11 2.01 0.94 -5.04 118.68 113.46 1xs3 s LEU 28 Ca -0.15 1.85 0.00 0.00 0.01 0.00 0.00 54.13 55.84 1xs3 s LEU 28 Cb 0.02 -4.53 0.00 0.00 0.01 0.00 0.00 46.19 41.69 1xs3 s LEU 28 CO 0.51 -1.41 0.00 -0.81 1.01 0.00 0.00 176.35 175.65 1xs3 n PRO 29 N -2.40 0.00 -1.19 1.29 -0.04 -1.26 -4.52 135.00 126.88 1xs3 n PRO 29 Ca 0.09 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.33 1xs3 n PRO 29 Cb 0.53 -0.23 0.16 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 2.27 -2.74 0.54 1.02 -1.26 -4.98 120.64 115.49 1xs3 n GLU 30 Ca 0.00 -3.13 -0.42 0.00 -0.02 0.00 0.00 57.16 53.59 1xs3 n GLU 30 Cb 0.00 -2.13 -0.04 0.00 -0.02 0.00 0.00 31.44 29.26 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 -3.38 3.20 -0.34 0.62 0.00 -1.26 -4.93 121.76 115.66 1xs3 s ALA 31 Ca 0.56 0.52 -0.12 0.00 0.00 0.00 0.00 51.96 52.92 1xs3 s ALA 31 Cb 0.47 -3.29 -0.00 0.00 0.00 0.00 0.00 23.12 20.30 1xs3 s ALA 31 CO 0.06 -0.15 0.21 0.50 0.00 0.00 0.00 175.76 176.38 1xs3 s ARG 32 N 0.64 3.26 -0.14 0.00 6.06 0.01 -4.74 118.95 124.03 1xs3 s ARG 32 Ca 0.49 -0.79 0.01 0.00 -2.50 0.00 0.00 55.73 52.94 1xs3 s ARG 32 Cb -0.22 -3.72 -0.01 0.00 0.06 0.00 0.00 34.95 31.07 1xs3 s ARG 32 CO 0.28 -0.51 -0.15 0.08 -2.50 0.00 0.00 175.30 172.49 1xs3 s VAL 33 N 1.65 2.72 -0.09 7.11 1.01 -1.26 -0.38 120.40 131.15 1xs3 s VAL 33 Ca 0.05 -0.76 -0.02 0.00 0.00 0.00 0.00 61.98 61.25 1xs3 s VAL 33 Cb -0.18 -2.14 0.03 0.00 0.00 0.00 0.00 36.38 34.10 1xs3 s VAL 33 CO 0.08 0.52 0.01 -0.62 0.00 0.00 0.00 175.10 175.09 1xs3 s ASP 34 N 0.62 1.80 -0.03 3.32 2.15 -0.35 -4.93 116.67 119.25 1xs3 s ASP 34 Ca -0.09 -0.20 0.04 0.00 0.43 0.00 0.00 52.55 52.74 1xs3 s ASP 34 Cb -0.16 -0.46 -0.01 0.00 -0.30 0.00 0.00 42.92 41.99 1xs3 s ASP 34 CO 0.03 -0.21 -0.16 0.54 -0.17 0.00 0.00 175.17 175.20 1xs3 s VAL 35 N 1.96 1.30 -0.09 1.11 0.11 -1.26 0.29 120.40 123.82 1xs3 s VAL 35 Ca 0.04 -0.66 -0.01 0.00 -2.93 0.00 0.00 61.98 58.42 1xs3 s VAL 35 Cb -0.13 -1.11 0.03 0.00 -1.53 0.00 0.00 36.38 33.64 1xs3 s VAL 35 CO -0.06 0.37 -0.03 -1.58 -3.33 0.00 0.00 175.10 170.48 1xs3 s GLN 36 N -0.08 0.99 0.00 1.54 -0.44 0.23 -4.75 119.66 117.14 1xs3 s GLN 36 Ca -0.00 -0.05 0.00 0.00 -2.50 0.00 0.00 55.36 52.81 1xs3 s GLN 36 Cb -0.09 -1.22 0.00 0.00 -1.64 0.00 0.00 33.01 30.06 1xs3 s GLN 36 CO 0.01 -0.28 0.00 0.41 0.50 0.00 0.00 175.29 175.93 1xs3 n GLY 37 N 5.02 0.42 3.64 2.59 0.00 -1.26 -1.71 105.19 113.89 1xs3 n GLY 37 Ca -0.10 -1.02 -0.03 0.00 0.00 0.00 0.00 46.02 44.87 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 -0.89 0.79 0.59 1.61 -6.30 -1.26 -4.63 118.70 108.60 1xs3 s GLU 38 Ca 0.00 -0.40 -0.17 0.00 -2.50 0.00 0.00 54.97 51.91 1xs3 s GLU 38 Cb 0.00 0.30 -0.04 0.00 0.00 0.00 0.00 34.13 34.39 1xs3 s GLU 38 CO 0.00 -0.36 1.07 0.16 0.02 0.00 0.00 175.26 176.16 1xs3 s ASP 39 N -2.75 5.72 0.00 -1.70 1.47 -1.26 -3.13 116.67 115.02 1xs3 s ASP 39 Ca 0.11 1.91 0.00 0.00 1.18 0.00 0.00 52.55 55.75 1xs3 s ASP 39 Cb 0.00 -2.55 0.00 0.00 -0.34 0.00 0.00 42.92 40.04 1xs3 s ASP 39 CO -0.03 -1.21 0.00 0.61 0.68 0.00 0.00 175.17 175.23 1xs3 n GLY 40 N -0.66 0.98 3.34 2.12 0.00 -1.26 -4.89 105.19 104.82 1xs3 n GLY 40 Ca 0.09 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.76 1.14 -0.41 1.61 -7.23 -1.18 -3.57 120.40 107.99 1xs3 s VAL 41 Ca 0.00 -2.05 -0.29 0.00 -1.81 0.00 0.00 61.98 57.83 1xs3 s VAL 41 Cb 0.00 -2.31 0.01 0.00 0.56 0.00 0.00 36.38 34.64 1xs3 s VAL 41 CO 0.00 -0.36 1.42 -1.38 -0.31 0.00 0.00 175.10 174.47 1xs3 s HIS 42 N -3.35 2.38 0.30 2.82 -3.43 -1.26 -4.59 115.29 108.14 1xs3 s HIS 42 Ca 0.27 0.67 0.05 0.00 -0.80 0.00 0.00 55.06 55.25 1xs3 s HIS 42 Cb 0.05 -4.31 -0.06 0.00 -1.43 0.00 0.00 32.58 26.83 1xs3 s HIS 42 CO 0.08 -2.01 0.00 -0.59 -2.00 0.00 0.00 174.74 170.22 1xs3 s PHE 43 N 5.50 1.91 -0.14 0.38 -0.12 -1.26 -4.81 117.98 119.44 1xs3 s PHE 43 Ca 0.62 -0.85 0.02 0.00 -0.05 0.00 0.00 56.93 56.67 1xs3 s PHE 43 Cb -0.14 -1.18 0.00 0.00 -0.63 0.00 0.00 43.02 41.07 1xs3 s PHE 43 CO 0.33 0.12 -0.19 -2.00 -0.05 0.00 0.00 175.22 173.42 1xs3 s GLU 44 N -3.82 3.13 -0.17 1.99 2.12 -0.69 -3.09 118.70 118.17 1xs3 s GLU 44 Ca 0.33 -0.81 -0.00 0.00 0.36 0.00 0.00 54.97 54.85 1xs3 s GLU 44 Cb 0.06 -2.49 0.04 0.00 0.26 0.00 0.00 34.13 32.00 1xs3 s GLU 44 CO 0.13 0.06 -0.06 0.00 -0.54 0.00 0.00 175.26 174.85 1xs3 s ALA 45 N 0.67 1.56 -0.32 6.30 0.00 0.04 -0.60 121.76 129.41 1xs3 s ALA 45 Ca -0.09 -0.88 -0.06 0.00 0.00 0.00 0.00 51.96 50.93 1xs3 s ALA 45 Cb -0.16 -1.14 0.04 0.00 0.00 0.00 0.00 23.12 21.86 1xs3 s ALA 45 CO 0.02 -0.77 0.08 0.99 0.00 0.00 0.00 175.76 176.08 1xs3 s THR 46 N 1.60 3.65 -0.05 0.00 2.01 0.15 -3.71 115.64 119.28 1xs3 s THR 46 Ca 0.01 -1.11 0.01 0.00 0.31 0.00 0.00 61.69 60.91 1xs3 s THR 46 Cb -0.15 -3.04 -0.03 0.00 0.01 0.00 0.00 72.50 69.28 1xs3 s THR 46 CO -0.08 -0.12 -0.07 -0.69 -0.69 0.00 0.00 174.62 172.97 1xs3 s VAL 47 N 1.39 3.67 -0.11 3.82 1.01 -1.21 -1.21 120.40 127.76 1xs3 s VAL 47 Ca -0.02 -0.54 -0.01 0.00 0.00 0.00 0.00 61.98 61.41 1xs3 s VAL 47 Cb -0.19 -2.51 0.03 0.00 0.00 0.00 0.00 36.38 33.71 1xs3 s VAL 47 CO 0.02 0.56 -0.02 0.54 0.00 0.00 0.00 175.10 176.20 1xs3 s VAL 48 N -0.84 0.62 0.10 2.92 0.11 0.48 -3.54 120.40 120.25 1xs3 s VAL 48 Ca 0.13 -0.13 -0.25 0.00 -2.93 0.00 0.00 61.98 58.80 1xs3 s VAL 48 Cb -0.11 -0.79 0.08 0.00 -1.53 0.00 0.00 36.38 34.03 1xs3 s VAL 48 CO 0.03 0.22 0.69 -0.94 -3.33 0.00 0.00 175.10 171.76 1xs3 s SER 49 N 1.86 -0.52 0.26 3.54 1.04 -0.52 -0.81 113.70 118.55 1xs3 s SER 49 Ca 0.04 0.05 0.24 0.00 0.48 0.00 0.00 55.95 56.76 1xs3 s SER 49 Cb -0.13 0.53 0.99 0.00 0.10 0.00 0.00 66.02 67.51 1xs3 s SER 49 CO -0.07 -0.84 1.71 -0.81 0.98 0.00 0.00 173.24 174.21 1xs3 n PRO 50 N -0.24 0.19 -0.24 4.02 -0.04 -1.26 -3.46 135.00 133.97 1xs3 n PRO 50 Ca -0.15 0.43 0.03 0.00 -0.04 0.00 0.00 63.50 63.77 1xs3 n PRO 50 Cb 0.63 -1.88 0.12 0.00 -0.04 0.00 0.00 33.50 32.34 1xs3 n PRO 50 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xs3 h ALA 51 N 2.26 0.65 -0.21 0.55 0.00 -1.96 0.39 119.26 120.95 1xs3 h ALA 51 Ca 0.00 0.24 -0.13 0.00 0.00 0.00 0.00 54.91 55.02 1xs3 h ALA 51 Cb 0.36 0.43 -0.06 0.00 0.00 0.00 0.00 17.79 18.51 1xs3 h ALA 51 CO 0.00 -0.42 0.16 1.19 0.00 0.00 0.00 179.25 180.19 1xs3 n PHE 52 N -5.36 0.66 -1.62 0.00 3.01 -1.23 -4.94 117.46 107.98 1xs3 n PHE 52 Ca 0.11 -1.11 -0.49 0.00 1.01 0.00 0.00 57.45 56.97 1xs3 n PHE 52 Cb 0.41 -0.55 -0.05 0.00 -0.01 0.00 0.00 39.48 39.28 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 0.58 0.22 0.00 -4.37 3.14 0.14 -3.71 118.33 114.33 1xs3 n VAL 53 Ca 0.13 -0.06 0.00 0.00 -2.96 0.00 0.00 64.34 61.45 1xs3 n VAL 53 Cb 0.64 -1.08 0.00 0.00 -1.06 0.00 0.00 33.84 32.34 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 2.66 0.69 3.26 7.55 0.00 -1.26 -4.60 105.19 113.49 1xs3 n GLY 54 Ca 0.17 0.50 -0.28 0.00 0.00 0.00 0.00 46.02 46.40 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 1.80 -0.52 1.61 0.00 -1.24 -5.08 119.74 116.30 1xs3 s LYS 55 Ca 0.00 -0.85 -0.12 0.00 0.00 0.00 0.00 55.97 55.00 1xs3 s LYS 55 Cb 0.00 -1.77 0.13 0.00 0.00 0.00 0.00 37.83 36.19 1xs3 s LYS 55 CO 0.00 0.48 0.43 0.00 0.00 0.00 0.00 175.35 176.26 1xs3 s ALA 56 N -0.58 3.53 1.00 0.59 0.00 -1.26 -4.76 121.76 120.28 1xs3 s ALA 56 Ca 0.09 -2.61 -0.12 0.00 0.00 0.00 0.00 51.96 49.32 1xs3 s ALA 56 Cb -0.09 -3.02 0.19 0.00 0.00 0.00 0.00 23.12 20.20 1xs3 s ALA 56 CO -0.00 -1.98 1.09 -1.25 0.00 0.00 0.00 175.76 173.62 1xs3 s PRO 57 N 1.33 0.42 0.56 0.00 0.04 -1.26 -4.76 135.00 131.33 1xs3 s PRO 57 Ca 0.06 0.52 0.26 0.00 0.04 0.00 0.00 61.00 61.87 1xs3 s PRO 57 Cb -0.26 -1.74 1.52 0.00 0.04 0.00 0.00 34.50 34.06 1xs3 s PRO 57 CO 0.00 -2.74 2.07 1.25 0.04 0.00 0.00 177.00 177.62 1xs3 h LEU 58 N -1.90 0.00 0.07 -3.56 6.46 -1.98 -2.03 115.31 112.37 1xs3 h LEU 58 Ca -0.54 0.00 0.02 0.00 -0.12 0.00 0.00 57.88 57.23 1xs3 h LEU 58 Cb 1.33 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.23 1xs3 h LEU 58 CO 0.57 0.00 -0.17 0.00 -0.62 0.00 0.00 178.44 178.23 1xs3 h ALA 59 N 1.78 -0.26 -0.24 1.25 0.00 -1.98 0.25 119.26 120.05 1xs3 h ALA 59 Ca 0.13 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.92 1xs3 h ALA 59 Cb 0.60 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.67 1xs3 h ALA 59 CO -0.00 -0.68 -0.25 0.00 0.00 0.00 0.00 179.25 178.32 1xs3 h ARG 60 N -0.31 0.60 0.12 0.00 2.47 -1.74 -0.35 114.38 115.18 1xs3 h ARG 60 Ca 0.03 -0.32 0.01 0.00 -1.26 0.00 0.00 59.98 58.45 1xs3 h ARG 60 Cb 0.35 0.01 -0.03 0.00 -1.65 0.00 0.00 29.97 28.65 1xs3 h ARG 60 CO -0.11 0.92 -0.20 1.25 0.56 0.00 0.00 179.97 182.38 1xs3 h HIS 61 N 0.31 -0.53 -0.46 3.04 2.76 -1.25 -1.44 115.15 117.58 1xs3 h HIS 61 Ca 0.04 0.01 -0.10 0.00 -2.20 0.00 0.00 60.37 58.12 1xs3 h HIS 61 Cb 0.81 0.22 -0.02 0.00 1.55 0.00 0.00 27.41 29.97 1xs3 h HIS 61 CO 0.08 -0.30 -0.11 0.00 -1.30 0.00 0.00 177.93 176.30 1xs3 h ARG 62 N -0.39 0.85 -0.28 5.26 3.08 -0.56 -2.18 114.38 120.16 1xs3 h ARG 62 Ca 0.02 -0.29 0.06 0.00 0.07 0.00 0.00 59.98 59.84 1xs3 h ARG 62 Cb 0.41 -0.06 -0.06 0.00 0.08 0.00 0.00 29.97 30.34 1xs3 h ARG 62 CO -0.11 0.92 -0.08 0.52 -1.07 0.00 0.00 179.97 180.15 1xs3 h MET 63 N 0.76 -0.01 -0.40 0.04 2.86 -0.66 0.42 114.93 117.93 1xs3 h MET 63 Ca 0.12 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.69 1xs3 h MET 63 Cb 0.62 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.27 1xs3 h MET 63 CO 0.04 -0.01 -0.06 -0.39 1.06 0.00 0.00 176.91 177.55 1xs3 h VAL 64 N -0.01 1.27 -0.59 -2.22 -1.51 -1.19 -0.59 116.25 111.41 1xs3 h VAL 64 Ca 0.14 -1.12 -0.03 0.00 -1.23 0.00 0.00 66.70 64.46 1xs3 h VAL 64 Cb 0.22 1.18 -0.03 0.00 -2.13 0.00 0.00 31.29 30.54 1xs3 h VAL 64 CO -0.30 0.38 0.25 1.88 -1.23 0.00 0.00 177.57 178.55 1xs3 h TYR 65 N 0.57 0.84 -0.03 5.19 0.05 -0.87 -0.65 116.97 122.08 1xs3 h TYR 65 Ca 0.11 -0.04 -0.22 0.00 0.05 0.00 0.00 58.73 58.63 1xs3 h TYR 65 Cb 0.57 -0.26 0.00 0.00 1.01 0.00 0.00 36.73 38.04 1xs3 h TYR 65 CO 0.05 0.64 -0.88 0.00 -1.05 0.00 0.00 178.16 176.91 1xs3 h ALA 66 N 1.44 0.41 -0.05 3.88 0.00 -0.02 -2.21 119.26 122.71 1xs3 h ALA 66 Ca 0.20 -0.68 -0.11 0.00 0.00 0.00 0.00 54.91 54.32 1xs3 h ALA 66 Cb 0.14 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1xs3 h ALA 66 CO -0.02 0.79 -0.49 0.00 0.00 0.00 0.00 179.25 179.54 1xs3 h THR 67 N 0.26 1.35 0.00 0.00 1.03 -0.69 -2.70 112.91 112.16 1xs3 h THR 67 Ca -0.07 -1.69 0.00 0.00 -0.01 0.00 0.00 66.41 64.64 1xs3 h THR 67 Cb 1.51 1.86 0.00 0.00 -1.07 0.00 0.00 68.15 70.44 1xs3 h THR 67 CO 0.15 0.49 -0.42 0.00 -0.01 0.00 0.00 175.52 175.74 1xs3 n LEU 68 N -3.96 0.43 -3.11 0.00 -0.00 -0.29 -4.78 117.00 105.29 1xs3 n LEU 68 Ca -0.02 0.11 -0.09 0.00 -0.00 0.00 0.00 56.01 56.02 1xs3 n LEU 68 Cb 0.52 -0.29 0.01 0.00 -0.00 0.00 0.00 43.42 43.66 1xs3 n LEU 68 CO 0.41 0.09 -0.40 0.61 -0.00 0.00 0.00 177.39 178.10 1xs3 n GLY 69 N 1.49 -1.14 0.51 1.47 0.00 -0.83 -4.95 105.19 101.74 1xs3 n GLY 69 Ca 0.06 0.47 -0.12 0.00 0.00 0.00 0.00 46.02 46.43 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 0.70 0.27 0.00 1.61 0.28 -1.24 -4.57 120.64 117.69 1xs3 n GLU 70 Ca -0.01 0.11 0.15 0.00 -0.16 0.00 0.00 57.16 57.25 1xs3 n GLU 70 Cb 0.41 -1.00 0.83 0.00 1.43 0.00 0.00 31.44 33.11 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 -3.43 0.00 0.06 -1.84 -0.00 -1.26 -2.89 117.00 107.64 1xs3 n LEU 71 Ca -0.24 0.11 0.13 0.00 -0.00 0.00 0.00 56.01 56.01 1xs3 n LEU 71 Cb 0.68 -0.11 0.30 0.00 -0.00 0.00 0.00 43.42 44.30 1xs3 n LEU 71 CO 0.03 -0.01 0.59 0.23 -0.00 0.00 0.00 177.39 178.24 1xs3 n MET 72 N -1.11 0.21 -0.05 1.96 2.81 -1.26 -4.05 117.12 115.63 1xs3 n MET 72 Ca 0.19 0.10 -0.06 0.00 -1.81 0.00 0.00 57.70 56.13 1xs3 n MET 72 Cb 0.15 -1.68 -0.08 0.00 -0.71 0.00 0.00 33.22 30.90 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 1.37 -0.49 0.00 3.03 0.00 -1.14 -5.00 105.19 102.95 1xs3 n GLY 73 Ca 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 2.39 0.66 3.89 -0.02 0.00 -1.19 -4.44 105.19 106.48 1xs3 n GLY 74 Ca -0.18 -0.27 -0.29 0.00 0.00 0.00 0.00 46.02 45.29 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 -1.09 3.38 0.88 4.61 0.00 -1.23 -4.52 121.76 123.79 1xs3 s ALA 75 Ca 0.00 -0.38 -0.12 0.00 0.00 0.00 0.00 51.96 51.46 1xs3 s ALA 75 Cb 0.00 -2.63 0.12 0.00 0.00 0.00 0.00 23.12 20.60 1xs3 s ALA 75 CO 0.00 -0.22 1.09 0.42 0.00 0.00 0.00 175.76 177.06 1xs3 s ILE 76 N -2.60 2.70 0.00 0.00 1.09 -1.26 -4.86 121.20 116.27 1xs3 s ILE 76 Ca 0.49 0.23 -0.04 0.00 -1.10 0.00 0.00 60.65 60.23 1xs3 s ILE 76 Cb -0.10 -2.77 -0.18 0.00 -1.06 0.00 0.00 42.46 38.35 1xs3 s ILE 76 CO 0.40 -0.30 2.64 1.41 -0.10 0.00 0.00 174.94 178.99 1xs3 n HIS 77 N -3.80 0.00 -2.67 3.97 8.25 -1.26 -4.19 115.22 115.52 1xs3 n HIS 77 Ca 0.07 -1.04 -0.18 0.00 -0.26 0.00 0.00 57.72 56.31 1xs3 n HIS 77 Cb 0.56 -1.20 0.01 0.00 1.12 0.00 0.00 29.99 30.47 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 2.58 3.95 -2.73 -1.41 0.00 -1.26 -5.08 120.51 116.57 1xs3 n ALA 78 Ca 0.29 -3.71 -0.36 0.00 0.00 0.00 0.00 53.44 49.66 1xs3 n ALA 78 Cb 0.64 -0.78 -0.07 0.00 0.00 0.00 0.00 19.45 19.23 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 -3.22 4.27 -0.27 0.00 2.01 -1.26 -4.14 118.68 116.07 1xs3 s LEU 79 Ca 0.38 0.46 -0.04 0.00 0.01 0.00 0.00 54.13 54.94 1xs3 s LEU 79 Cb 0.41 -2.28 0.02 0.00 0.01 0.00 0.00 46.19 44.36 1xs3 s LEU 79 CO -0.07 0.17 -0.01 -1.10 1.01 0.00 0.00 176.35 176.36 1xs3 s GLN 80 N 0.17 2.92 -0.00 1.70 -1.52 -1.18 -5.05 119.66 116.70 1xs3 s GLN 80 Ca 0.14 -0.94 0.00 0.00 -1.95 0.00 0.00 55.36 52.62 1xs3 s GLN 80 Cb -0.13 -3.14 0.00 0.00 -0.22 0.00 0.00 33.01 29.53 1xs3 s GLN 80 CO 0.03 -0.42 -0.00 -1.17 -0.25 0.00 0.00 175.29 173.48 1xs3 s LEU 81 N 1.39 1.86 -0.13 2.90 0.20 -1.26 -0.78 118.68 122.87 1xs3 s LEU 81 Ca 0.01 -0.01 -0.03 0.00 0.69 0.00 0.00 54.13 54.80 1xs3 s LEU 81 Cb -0.17 -0.04 0.04 0.00 -0.43 0.00 0.00 46.19 45.59 1xs3 s LEU 81 CO -0.02 -0.01 0.04 -0.54 -0.29 0.00 0.00 176.35 175.53 1xs3 s LYS 82 N 0.15 0.44 -0.44 1.98 3.01 -1.24 -5.05 119.74 118.59 1xs3 s LYS 82 Ca -0.01 -0.07 -0.15 0.00 -1.01 0.00 0.00 55.97 54.74 1xs3 s LYS 82 Cb -0.02 -1.45 0.06 0.00 -1.01 0.00 0.00 37.83 35.41 1xs3 s LYS 82 CO -0.00 -0.48 0.35 0.95 0.51 0.00 0.00 175.35 176.67 1xs3 s THR 83 N 1.99 5.11 0.25 2.17 -4.23 -1.26 -3.30 115.64 116.37 1xs3 s THR 83 Ca 0.03 -0.97 0.08 0.00 -1.18 0.00 0.00 61.69 59.64 1xs3 s THR 83 Cb -0.14 -3.99 -0.05 0.00 1.34 0.00 0.00 72.50 69.65 1xs3 s THR 83 CO -0.07 -0.48 -0.11 -0.76 -0.54 0.00 0.00 174.62 172.67 1xs3 s LEU 84 N 1.63 2.53 0.86 4.79 2.01 -1.23 -4.94 118.68 124.32 1xs3 s LEU 84 Ca 0.04 -1.11 -0.11 0.00 0.01 0.00 0.00 54.13 52.96 1xs3 s LEU 84 Cb -0.22 -0.71 0.11 0.00 0.01 0.00 0.00 46.19 45.37 1xs3 s LEU 84 CO 0.07 -0.23 1.09 0.42 1.01 0.00 0.00 176.35 178.71 1xs3 s THR 85 N -2.93 2.83 -0.07 5.49 -4.23 -1.25 -1.44 115.64 114.03 1xs3 s THR 85 Ca 0.27 0.27 0.31 0.00 -1.18 0.00 0.00 61.69 61.36 1xs3 s THR 85 Cb 0.01 -2.82 0.35 0.00 1.34 0.00 0.00 72.50 71.38 1xs3 s THR 85 CO 0.10 -0.35 1.91 1.55 -0.54 0.00 0.00 174.62 177.29 1xs3 h PRO 86 N -1.39 0.00 0.00 3.99 0.13 -1.87 -2.77 132.00 130.09 1xs3 h PRO 86 Ca -0.48 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.48 1xs3 h PRO 86 Cb 1.27 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.38 1xs3 h PRO 86 CO 0.55 0.00 -0.79 -0.44 -0.23 0.00 0.00 178.00 177.10 1xs3 h ASP 87 N 0.00 0.00 -0.01 1.44 3.32 -1.95 -2.99 116.42 116.24 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 0.45 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.00 1xs3 h ASP 87 CO 0.00 0.79 0.00 -0.62 -1.72 0.00 0.00 179.24 177.69 1xs3 n GLU 88 N -3.54 1.02 0.00 3.56 -0.58 -1.04 -5.26 120.64 114.80 1xs3 n GLU 88 Ca -0.00 -0.03 0.14 0.00 -0.42 0.00 0.00 57.16 56.84 1xs3 n GLU 88 Cb 0.78 -1.24 0.54 0.00 -0.57 0.00 0.00 31.44 30.96 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65