#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 0.41 -3.86 0.03 1.74 -1.26 -5.00 116.66 108.72 1xs3 n ARG 11 Ca 0.00 0.17 -0.37 0.00 -0.77 0.00 0.00 57.85 56.88 1xs3 n ARG 11 Cb 0.00 -1.22 -0.06 0.00 -1.02 0.00 0.00 32.46 30.16 1xs3 n ARG 11 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1xs3 s LYS 12 N -2.65 3.52 -0.20 5.56 3.01 -1.26 -5.09 119.74 122.63 1xs3 s LYS 12 Ca -0.23 -0.13 0.01 0.00 -1.01 0.00 0.00 55.97 54.61 1xs3 s LYS 12 Cb 0.04 -3.21 0.05 0.00 -1.01 0.00 0.00 37.83 33.70 1xs3 s LYS 12 CO 0.34 0.73 -0.08 0.50 0.51 0.00 0.00 175.35 177.35 1xs3 s ARG 13 N -0.90 1.79 -0.98 1.68 3.52 -1.26 -5.06 118.95 117.73 1xs3 s ARG 13 Ca 0.15 -0.83 -0.24 0.00 -0.13 0.00 0.00 55.73 54.67 1xs3 s ARG 13 Cb -0.12 -2.40 -0.06 0.00 -1.56 0.00 0.00 34.95 30.81 1xs3 s ARG 13 CO 0.04 -0.48 1.95 -1.25 -0.81 0.00 0.00 175.30 174.74 1xs3 s PRO 14 N 1.44 2.53 0.00 5.12 0.04 -1.26 -4.37 135.00 138.50 1xs3 s PRO 14 Ca -0.02 -0.54 0.00 0.00 0.04 0.00 0.00 61.00 60.48 1xs3 s PRO 14 Cb -0.17 -5.11 0.00 0.00 0.04 0.00 0.00 34.50 29.26 1xs3 s PRO 14 CO -0.07 -3.56 0.00 -0.11 0.04 0.00 0.00 177.00 173.29 1xs3 n LEU 15 N 14.13 0.25 0.00 -3.56 7.94 -1.26 -4.71 117.00 129.79 1xs3 n LEU 15 Ca 0.42 0.00 -0.16 0.00 -1.11 0.00 0.00 56.01 55.16 1xs3 n LEU 15 Cb 0.47 0.00 0.12 0.00 0.53 0.00 0.00 43.42 44.54 1xs3 n LEU 15 CO 0.62 0.04 0.43 0.47 -1.11 0.00 0.00 177.39 177.84 1xs3 n ASP 16 N -1.26 -0.44 -0.40 1.96 9.92 -1.26 -4.72 116.55 120.35 1xs3 n ASP 16 Ca 0.00 -1.14 0.39 0.00 -0.53 0.00 0.00 54.79 53.51 1xs3 n ASP 16 Cb 0.19 -0.55 0.77 0.00 -0.64 0.00 0.00 41.12 40.89 1xs3 n ASP 16 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1xs3 h ALA 17 N -2.04 3.27 -0.78 2.24 0.00 -1.92 0.54 119.26 120.57 1xs3 h ALA 17 Ca -0.23 -0.05 0.06 0.00 0.00 0.00 0.00 54.91 54.70 1xs3 h ALA 17 Cb 0.65 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.49 1xs3 h ALA 17 CO 0.16 -1.66 0.51 0.93 0.00 0.00 0.00 179.25 179.19 1xs3 h GLU 18 N 0.00 0.83 -0.24 0.00 4.39 -1.89 -0.18 114.58 117.49 1xs3 h GLU 18 Ca 0.64 -0.05 -0.00 0.00 0.34 0.00 0.00 59.36 60.29 1xs3 h GLU 18 Cb 2.57 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 31.02 1xs3 h GLU 18 CO -0.01 0.55 0.14 0.00 -1.16 0.00 0.00 179.01 178.54 1xs3 h THR 19 N 0.86 1.09 -0.03 1.13 1.03 -0.18 -1.29 112.91 115.51 1xs3 h THR 19 Ca 0.34 -0.22 -0.11 0.00 -0.01 0.00 0.00 66.41 66.41 1xs3 h THR 19 Cb 0.22 0.81 -0.01 0.00 -1.07 0.00 0.00 68.15 68.09 1xs3 h THR 19 CO -0.12 0.09 -0.51 0.16 -0.01 0.00 0.00 175.52 175.14 1xs3 h ILE 20 N 0.29 1.36 -0.13 0.00 3.07 -1.48 -1.28 117.51 119.34 1xs3 h ILE 20 Ca 0.08 -1.74 -0.02 0.00 1.55 0.00 0.00 64.86 64.73 1xs3 h ILE 20 Cb 0.02 1.91 -0.01 0.00 -0.27 0.00 0.00 36.82 38.47 1xs3 h ILE 20 CO -0.02 0.50 0.02 -0.09 -1.05 0.00 0.00 178.15 177.52 1xs3 h ARG 21 N 0.06 0.22 -0.27 0.16 2.43 -0.65 -1.44 114.38 114.88 1xs3 h ARG 21 Ca -0.00 -0.06 -0.19 0.00 -0.81 0.00 0.00 59.98 58.92 1xs3 h ARG 21 Cb 0.92 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.44 1xs3 h ARG 21 CO 0.07 0.41 -0.57 1.57 -1.51 0.00 0.00 179.97 179.94 1xs3 h LYS 22 N -0.00 0.86 -0.07 0.20 2.10 -1.22 -0.09 116.57 118.35 1xs3 h LYS 22 Ca 0.04 -0.56 0.02 0.00 -2.00 0.00 0.00 60.65 58.15 1xs3 h LYS 22 Cb 0.30 0.07 -0.02 0.00 -0.90 0.00 0.00 32.23 31.68 1xs3 h LYS 22 CO 0.00 1.19 -0.03 -0.07 -2.00 0.00 0.00 179.45 178.54 1xs3 h LEU 23 N 0.65 -0.11 -0.12 7.07 3.38 -1.20 -0.04 115.31 124.95 1xs3 h LEU 23 Ca 0.01 0.03 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 1xs3 h LEU 23 Cb 1.18 0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.99 1xs3 h LEU 23 CO 0.13 -0.04 -0.23 0.40 0.09 0.00 0.00 178.44 178.78 1xs3 h ILE 24 N -0.03 1.38 -0.83 1.22 2.04 -1.30 -1.21 117.51 118.79 1xs3 h ILE 24 Ca 0.04 -1.50 0.15 0.00 1.00 0.00 0.00 64.86 64.54 1xs3 h ILE 24 Cb 0.08 2.05 -0.06 0.00 -0.74 0.00 0.00 36.82 38.15 1xs3 h ILE 24 CO -0.09 0.44 0.54 -0.33 0.00 0.00 0.00 178.15 178.72 1xs3 h GLU 25 N -0.04 0.55 0.18 2.37 4.39 -0.90 -0.53 114.58 120.60 1xs3 h GLU 25 Ca 0.01 -0.03 -0.23 0.00 0.34 0.00 0.00 59.36 59.44 1xs3 h GLU 25 Cb 0.82 -0.12 0.03 0.00 -0.10 0.00 0.00 28.75 29.37 1xs3 h GLU 25 CO 0.05 0.36 -1.02 1.03 -1.16 0.00 0.00 179.01 178.28 1xs3 h SER 26 N 0.57 0.59 0.03 1.42 0.87 -0.95 -3.36 113.55 112.72 1xs3 h SER 26 Ca 0.41 -0.94 0.02 0.00 -1.23 0.00 0.00 61.79 60.05 1xs3 h SER 26 Cb 0.78 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.52 1xs3 h SER 26 CO -0.16 1.49 -0.14 1.23 -0.53 0.00 0.00 176.83 178.71 1xs3 h GLY 27 N -0.21 -0.21 -7.58 5.77 0.00 -0.40 -3.37 103.07 97.07 1xs3 h GLY 27 Ca -0.18 0.17 -0.68 0.00 0.00 0.00 0.00 47.33 46.64 1xs3 h GLY 27 CO 0.19 -0.14 -0.62 1.08 0.00 0.00 0.00 176.54 177.05 1xs3 s LEU 28 N -10.30 4.91 0.27 3.11 1.43 -0.28 -4.95 118.68 112.87 1xs3 s LEU 28 Ca -0.15 -1.94 0.24 0.00 -1.03 0.00 0.00 54.13 51.26 1xs3 s LEU 28 Cb 0.08 -1.76 1.00 0.00 0.03 0.00 0.00 46.19 45.53 1xs3 s LEU 28 CO 0.66 -0.46 1.72 -0.81 0.23 0.00 0.00 176.35 177.69 1xs3 n PRO 29 N 4.52 0.20 -0.04 1.29 -0.04 -1.26 -1.97 135.00 137.70 1xs3 n PRO 29 Ca -0.03 0.43 0.12 0.00 -0.04 0.00 0.00 63.50 63.99 1xs3 n PRO 29 Cb 0.42 -1.88 0.21 0.00 -0.04 0.00 0.00 33.50 32.20 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 -2.26 2.21 -5.22 0.54 1.02 -1.26 -4.89 120.64 110.79 1xs3 n GLU 30 Ca 0.02 -1.78 -0.32 0.00 -0.02 0.00 0.00 57.16 55.07 1xs3 n GLU 30 Cb 0.22 -1.47 -0.16 0.00 -0.02 0.00 0.00 31.44 30.01 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 -1.90 2.23 -0.31 0.62 0.00 -0.83 -4.41 121.76 117.15 1xs3 s ALA 31 Ca 0.32 -1.04 -0.08 0.00 0.00 0.00 0.00 51.96 51.16 1xs3 s ALA 31 Cb 0.21 -0.71 0.01 0.00 0.00 0.00 0.00 23.12 22.62 1xs3 s ALA 31 CO 0.31 0.43 0.11 1.03 0.00 0.00 0.00 175.76 177.64 1xs3 s ARG 32 N -0.23 3.11 -0.16 0.00 1.81 0.76 -4.73 118.95 119.52 1xs3 s ARG 32 Ca -0.01 -0.86 0.00 0.00 -1.72 0.00 0.00 55.73 53.14 1xs3 s ARG 32 Cb -0.13 -3.47 0.00 0.00 -0.45 0.00 0.00 34.95 30.90 1xs3 s ARG 32 CO 0.03 -0.47 -0.16 0.08 -0.68 0.00 0.00 175.30 174.10 1xs3 s VAL 33 N 1.53 2.59 -0.10 3.52 1.01 -1.26 -0.43 120.40 127.27 1xs3 s VAL 33 Ca 0.03 -0.79 -0.02 0.00 0.00 0.00 0.00 61.98 61.20 1xs3 s VAL 33 Cb -0.17 -2.09 0.04 0.00 0.00 0.00 0.00 36.38 34.15 1xs3 s VAL 33 CO 0.04 0.52 0.01 -1.81 0.00 0.00 0.00 175.10 173.86 1xs3 s ASP 34 N 0.89 1.86 -0.03 3.32 1.11 -0.13 -4.83 116.67 118.86 1xs3 s ASP 34 Ca -0.04 -0.25 0.06 0.00 0.18 0.00 0.00 52.55 52.51 1xs3 s ASP 34 Cb -0.15 -0.46 -0.01 0.00 1.07 0.00 0.00 42.92 43.37 1xs3 s ASP 34 CO -0.01 -0.22 -0.21 0.54 1.18 0.00 0.00 175.17 176.44 1xs3 s VAL 35 N 1.96 1.68 -0.09 -1.27 0.11 -1.26 -0.11 120.40 121.42 1xs3 s VAL 35 Ca 0.04 -0.89 -0.01 0.00 -2.93 0.00 0.00 61.98 58.19 1xs3 s VAL 35 Cb -0.13 -1.40 0.03 0.00 -1.53 0.00 0.00 36.38 33.34 1xs3 s VAL 35 CO -0.06 0.47 -0.04 -1.58 -3.33 0.00 0.00 175.10 170.56 1xs3 s GLN 36 N -0.36 1.13 0.00 1.54 2.00 -0.08 -4.74 119.66 119.15 1xs3 s GLN 36 Ca 0.05 -0.10 0.00 0.00 -2.00 0.00 0.00 55.36 53.30 1xs3 s GLN 36 Cb -0.09 -1.31 0.00 0.00 0.80 0.00 0.00 33.01 32.41 1xs3 s GLN 36 CO 0.00 -0.27 0.00 0.41 -0.50 0.00 0.00 175.29 174.93 1xs3 n GLY 37 N 4.97 0.28 3.44 2.59 0.00 -1.26 -1.58 105.19 113.64 1xs3 n GLY 37 Ca -0.11 -1.31 -0.09 0.00 0.00 0.00 0.00 46.02 44.51 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 1.29 0.38 1.61 2.02 -1.26 -4.55 118.70 116.19 1xs3 s GLU 38 Ca 0.00 -1.08 -0.26 0.00 0.02 0.00 0.00 54.97 53.65 1xs3 s GLU 38 Cb 0.00 0.44 -0.09 0.00 0.10 0.00 0.00 34.13 34.58 1xs3 s GLU 38 CO 0.00 -0.51 1.23 -0.51 0.02 0.00 0.00 175.26 175.49 1xs3 s ASP 39 N -2.94 6.53 -0.79 -0.19 1.01 -1.26 -2.83 116.67 116.19 1xs3 s ASP 39 Ca 0.15 2.50 0.00 0.00 0.71 0.00 0.00 52.55 55.91 1xs3 s ASP 39 Cb 0.01 -2.63 0.00 0.00 1.01 0.00 0.00 42.92 41.31 1xs3 s ASP 39 CO 0.00 -0.69 0.00 0.61 0.21 0.00 0.00 175.17 175.31 1xs3 n GLY 40 N 0.71 0.95 3.25 0.21 0.00 -1.26 -4.88 105.19 104.17 1xs3 n GLY 40 Ca 0.03 -0.66 -0.09 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.26 0.09 -0.47 1.61 1.01 -1.13 -4.25 120.40 114.99 1xs3 s VAL 41 Ca 0.00 -1.62 -0.28 0.00 0.00 0.00 0.00 61.98 60.08 1xs3 s VAL 41 Cb 0.00 -1.90 0.01 0.00 0.00 0.00 0.00 36.38 34.48 1xs3 s VAL 41 CO 0.00 -0.40 1.46 -1.38 0.00 0.00 0.00 175.10 174.78 1xs3 s HIS 42 N -4.00 2.29 0.38 5.22 -3.43 -1.26 -4.19 115.29 110.30 1xs3 s HIS 42 Ca 0.19 0.60 0.08 0.00 -0.80 0.00 0.00 55.06 55.14 1xs3 s HIS 42 Cb 0.05 -4.32 -0.07 0.00 -1.43 0.00 0.00 32.58 26.81 1xs3 s HIS 42 CO 0.00 -2.05 -0.03 -0.59 -2.00 0.00 0.00 174.74 170.07 1xs3 s PHE 43 N 5.93 2.48 -0.09 0.38 -0.12 -1.26 -4.82 117.98 120.48 1xs3 s PHE 43 Ca 0.59 -0.57 0.02 0.00 -0.05 0.00 0.00 56.93 56.92 1xs3 s PHE 43 Cb -0.13 -1.59 -0.02 0.00 -0.63 0.00 0.00 43.02 40.65 1xs3 s PHE 43 CO 0.29 0.50 -0.16 -1.83 -0.05 0.00 0.00 175.22 173.98 1xs3 s GLU 44 N -3.68 2.99 -0.12 1.99 1.03 -0.61 -3.33 118.70 116.97 1xs3 s GLU 44 Ca 0.34 -0.73 0.01 0.00 0.03 0.00 0.00 54.97 54.62 1xs3 s GLU 44 Cb 0.06 -2.47 0.02 0.00 -0.80 0.00 0.00 34.13 30.93 1xs3 s GLU 44 CO 0.18 0.36 -0.14 0.00 -1.33 0.00 0.00 175.26 174.32 1xs3 s ALA 45 N -0.05 1.69 -0.27 -0.84 0.00 0.13 -0.90 121.76 121.51 1xs3 s ALA 45 Ca -0.04 -0.75 0.03 0.00 0.00 0.00 0.00 51.96 51.20 1xs3 s ALA 45 Cb -0.14 -0.88 0.07 0.00 0.00 0.00 0.00 23.12 22.17 1xs3 s ALA 45 CO 0.04 -0.17 -0.05 0.99 0.00 0.00 0.00 175.76 176.57 1xs3 s THR 46 N 1.14 2.00 -0.12 0.00 2.01 0.85 -3.32 115.64 118.20 1xs3 s THR 46 Ca -0.03 -1.70 0.01 0.00 0.31 0.00 0.00 61.69 60.28 1xs3 s THR 46 Cb -0.14 -2.24 -0.01 0.00 0.01 0.00 0.00 72.50 70.12 1xs3 s THR 46 CO -0.04 -0.20 -0.18 0.68 -0.69 0.00 0.00 174.62 174.19 1xs3 s VAL 47 N 1.14 2.60 -0.10 3.82 -7.23 -1.13 -0.96 120.40 118.54 1xs3 s VAL 47 Ca -0.03 -0.82 -0.01 0.00 -1.81 0.00 0.00 61.98 59.31 1xs3 s VAL 47 Cb -0.19 -2.06 0.03 0.00 0.56 0.00 0.00 36.38 34.72 1xs3 s VAL 47 CO -0.07 0.54 -0.02 0.54 -0.31 0.00 0.00 175.10 175.78 1xs3 s VAL 48 N 0.45 0.60 0.16 1.32 0.11 0.43 -3.54 120.40 119.93 1xs3 s VAL 48 Ca -0.13 -0.10 -0.25 0.00 -2.93 0.00 0.00 61.98 58.57 1xs3 s VAL 48 Cb -0.17 -0.77 0.06 0.00 -1.53 0.00 0.00 36.38 33.98 1xs3 s VAL 48 CO 0.06 0.23 0.89 -0.94 -3.33 0.00 0.00 175.10 172.01 1xs3 s SER 49 N 1.87 -0.23 0.47 3.54 1.04 -0.54 -0.17 113.70 119.67 1xs3 s SER 49 Ca 0.04 -0.37 0.25 0.00 0.48 0.00 0.00 55.95 56.35 1xs3 s SER 49 Cb -0.13 0.52 1.08 0.00 0.10 0.00 0.00 66.02 67.59 1xs3 s SER 49 CO -0.06 -0.95 1.90 1.55 0.98 0.00 0.00 173.24 176.65 1xs3 h PRO 50 N 2.00 0.00 -0.84 4.02 0.13 -1.81 -3.19 132.00 132.31 1xs3 h PRO 50 Ca -0.23 0.00 0.21 0.00 -0.87 0.00 0.00 66.00 65.10 1xs3 h PRO 50 Cb 1.24 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.24 1xs3 h PRO 50 CO 0.26 0.19 0.26 0.00 -0.23 0.00 0.00 178.00 178.48 1xs3 h ALA 51 N 1.81 1.21 -0.26 -0.56 0.00 -1.93 0.45 119.26 119.97 1xs3 h ALA 51 Ca -0.00 0.19 -0.16 0.00 0.00 0.00 0.00 54.91 54.94 1xs3 h ALA 51 Cb 0.63 0.25 -0.08 0.00 0.00 0.00 0.00 17.79 18.59 1xs3 h ALA 51 CO 0.02 -0.39 0.20 1.19 0.00 0.00 0.00 179.25 180.28 1xs3 n PHE 52 N -5.16 0.83 -1.59 0.00 3.01 -1.20 -4.80 117.46 108.55 1xs3 n PHE 52 Ca 0.19 -1.15 -0.41 0.00 1.01 0.00 0.00 57.45 57.09 1xs3 n PHE 52 Cb 0.60 -0.57 0.02 0.00 -0.01 0.00 0.00 39.48 39.52 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 0.40 2.50 0.00 -4.37 3.14 0.16 -3.78 118.33 116.38 1xs3 n VAL 53 Ca 0.16 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 61.04 1xs3 n VAL 53 Cb 0.70 -1.09 0.00 0.00 -1.06 0.00 0.00 33.84 32.39 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 1.26 0.29 3.12 7.55 0.00 -1.26 -4.01 105.19 112.14 1xs3 n GLY 54 Ca 0.10 0.39 -0.33 0.00 0.00 0.00 0.00 46.02 46.18 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 2.50 -0.30 1.61 0.00 -1.26 -5.02 119.74 117.27 1xs3 s LYS 55 Ca 0.00 -1.19 -0.29 0.00 0.00 0.00 0.00 55.97 54.50 1xs3 s LYS 55 Cb 0.00 -2.91 -0.06 0.00 0.00 0.00 0.00 37.83 34.86 1xs3 s LYS 55 CO 0.00 -0.49 2.27 0.00 0.00 0.00 0.00 175.35 177.12 1xs3 n ALA 56 N 4.54 1.51 -1.24 0.59 0.00 -1.25 -4.94 120.51 119.72 1xs3 n ALA 56 Ca -0.15 -0.36 -0.30 0.00 0.00 0.00 0.00 53.44 52.62 1xs3 n ALA 56 Cb 0.44 -2.93 0.11 0.00 0.00 0.00 0.00 19.45 17.08 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 6.75 1.81 0.58 0.00 0.04 -1.26 -4.82 135.00 138.10 1xs3 s PRO 57 Ca 1.02 1.01 0.28 0.00 0.04 0.00 0.00 61.00 63.35 1xs3 s PRO 57 Cb -0.38 -1.86 1.67 0.00 0.04 0.00 0.00 34.50 33.98 1xs3 s PRO 57 CO 0.35 -1.91 2.15 1.25 0.04 0.00 0.00 177.00 178.88 1xs3 h LEU 58 N -1.32 0.00 0.17 -3.56 5.85 -1.98 -2.28 115.31 112.19 1xs3 h LEU 58 Ca -0.46 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.27 1xs3 h LEU 58 Cb 1.25 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.26 1xs3 h LEU 58 CO 0.53 0.00 -0.20 0.00 -0.34 0.00 0.00 178.44 178.43 1xs3 h ALA 59 N 1.85 -0.38 -0.19 1.25 0.00 -1.98 0.31 119.26 120.11 1xs3 h ALA 59 Ca 0.06 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 1xs3 h ALA 59 Cb 0.32 0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.41 1xs3 h ALA 59 CO -0.00 -0.75 -0.20 0.00 0.00 0.00 0.00 179.25 178.30 1xs3 h ARG 60 N -0.42 0.47 0.12 0.00 2.47 -1.79 -0.69 114.38 114.55 1xs3 h ARG 60 Ca 0.01 -0.25 0.01 0.00 -1.26 0.00 0.00 59.98 58.49 1xs3 h ARG 60 Cb 0.40 0.01 -0.03 0.00 -1.65 0.00 0.00 29.97 28.71 1xs3 h ARG 60 CO -0.07 0.83 -0.22 1.25 0.56 0.00 0.00 179.97 182.32 1xs3 h HIS 61 N 0.14 -0.59 -0.40 3.04 2.76 -1.32 -1.52 115.15 117.26 1xs3 h HIS 61 Ca 0.03 0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.14 1xs3 h HIS 61 Cb 0.75 0.24 -0.02 0.00 1.55 0.00 0.00 27.41 29.93 1xs3 h HIS 61 CO 0.08 -0.32 -0.05 0.00 -1.30 0.00 0.00 177.93 176.34 1xs3 h ARG 62 N -0.42 0.66 -0.32 5.26 3.08 -0.44 -2.23 114.38 119.97 1xs3 h ARG 62 Ca 0.02 -0.18 0.05 0.00 0.07 0.00 0.00 59.98 59.94 1xs3 h ARG 62 Cb 0.44 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.37 1xs3 h ARG 62 CO -0.12 0.72 0.07 1.98 -1.07 0.00 0.00 179.97 181.55 1xs3 h MET 63 N 0.62 0.18 -0.48 0.04 4.05 -0.60 0.55 114.93 119.28 1xs3 h MET 63 Ca 0.12 -0.01 -0.12 0.00 -0.28 0.00 0.00 59.70 59.41 1xs3 h MET 63 Cb 0.47 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.21 1xs3 h MET 63 CO 0.02 0.12 -0.16 -0.39 0.23 0.00 0.00 176.91 176.73 1xs3 h VAL 64 N 0.18 1.27 -0.23 -5.77 -1.51 -1.14 0.12 116.25 109.18 1xs3 h VAL 64 Ca 0.15 -1.32 -0.09 0.00 -1.23 0.00 0.00 66.70 64.21 1xs3 h VAL 64 Cb 0.16 1.11 -0.01 0.00 -2.13 0.00 0.00 31.29 30.42 1xs3 h VAL 64 CO -0.20 0.45 -0.27 1.88 -1.23 0.00 0.00 177.57 178.21 1xs3 h TYR 65 N 0.81 0.49 0.08 5.19 0.05 -0.93 -1.70 116.97 120.95 1xs3 h TYR 65 Ca 0.12 -0.10 -0.17 0.00 0.05 0.00 0.00 58.73 58.62 1xs3 h TYR 65 Cb 0.73 -0.12 0.02 0.00 1.01 0.00 0.00 36.73 38.37 1xs3 h TYR 65 CO 0.05 0.67 -0.71 0.00 -1.05 0.00 0.00 178.16 177.12 1xs3 h ALA 66 N 1.34 -0.02 -0.89 3.88 0.00 0.25 -0.27 119.26 123.55 1xs3 h ALA 66 Ca 0.06 -0.64 0.00 0.00 0.00 0.00 0.00 54.91 54.33 1xs3 h ALA 66 Cb 0.67 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 1xs3 h ALA 66 CO 0.05 0.36 0.57 0.00 0.00 0.00 0.00 179.25 180.23 1xs3 h THR 67 N -0.25 1.24 0.00 0.00 1.03 -0.72 -1.91 112.91 112.29 1xs3 h THR 67 Ca -0.11 -0.46 0.00 0.00 -0.01 0.00 0.00 66.41 65.83 1xs3 h THR 67 Cb 1.48 -0.06 0.00 0.00 -1.07 0.00 0.00 68.15 68.51 1xs3 h THR 67 CO 0.14 0.23 -0.47 0.00 -0.01 0.00 0.00 175.52 175.41 1xs3 n LEU 68 N -4.44 0.48 -2.11 0.00 -0.00 -0.64 -4.87 117.00 105.42 1xs3 n LEU 68 Ca 0.10 0.10 -0.05 0.00 -0.00 0.00 0.00 56.01 56.15 1xs3 n LEU 68 Cb 0.03 -0.26 0.00 0.00 -0.00 0.00 0.00 43.42 43.19 1xs3 n LEU 68 CO 0.37 0.08 -0.26 0.61 -0.00 0.00 0.00 177.39 178.19 1xs3 n GLY 69 N 1.47 0.02 0.11 1.47 0.00 -0.11 -4.85 105.19 103.30 1xs3 n GLY 69 Ca 0.05 0.14 -0.16 0.00 0.00 0.00 0.00 46.02 46.06 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 2.19 0.30 0.00 1.61 9.09 -1.89 -3.17 114.58 122.71 1xs3 h GLU 70 Ca -0.07 -0.48 0.00 0.00 0.05 0.00 0.00 59.36 58.86 1xs3 h GLU 70 Cb 0.62 0.18 0.00 0.00 -1.65 0.00 0.00 28.75 27.89 1xs3 h GLU 70 CO 0.03 1.22 0.00 1.28 0.05 0.00 0.00 179.01 181.59 1xs3 n LEU 71 N -3.57 0.00 0.05 3.06 7.99 -1.26 -2.85 117.00 120.43 1xs3 n LEU 71 Ca -0.09 0.00 0.13 0.00 -0.01 0.00 0.00 56.01 56.04 1xs3 n LEU 71 Cb 1.01 0.00 0.34 0.00 -0.11 0.00 0.00 43.42 44.66 1xs3 n LEU 71 CO 0.54 0.00 0.65 0.23 -1.51 0.00 0.00 177.39 177.30 1xs3 n MET 72 N -0.64 0.18 0.00 3.23 2.81 -1.20 -4.21 117.12 117.29 1xs3 n MET 72 Ca 0.05 0.09 0.00 0.00 -1.81 0.00 0.00 57.70 56.03 1xs3 n MET 72 Cb 0.02 -1.65 0.00 0.00 -0.71 0.00 0.00 33.22 30.88 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 1.39 0.00 0.47 3.03 0.00 -1.13 -4.95 105.19 103.99 1xs3 n GLY 73 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 1.31 0.84 3.66 -0.02 0.00 -1.13 -4.13 105.19 105.71 1xs3 n GLY 74 Ca 0.00 -0.22 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.72 -0.32 -1.28 4.61 0.00 -1.21 -4.53 120.51 117.07 1xs3 n ALA 75 Ca 0.00 -0.35 -0.30 0.00 0.00 0.00 0.00 53.44 52.80 1xs3 n ALA 75 Cb 0.17 -2.19 0.13 0.00 0.00 0.00 0.00 19.45 17.56 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 -2.14 2.73 0.00 0.00 -1.09 -1.26 -4.81 121.20 114.63 1xs3 s ILE 76 Ca 0.72 0.24 -0.03 0.00 -2.23 0.00 0.00 60.65 59.35 1xs3 s ILE 76 Cb -0.29 -2.78 -0.13 0.00 -1.58 0.00 0.00 42.46 37.69 1xs3 s ILE 76 CO 0.53 -0.31 2.30 1.41 -1.23 0.00 0.00 174.94 177.63 1xs3 n HIS 77 N -3.79 0.00 -3.06 3.97 8.25 -1.26 -4.19 115.22 115.14 1xs3 n HIS 77 Ca 0.07 -0.96 -0.19 0.00 -0.26 0.00 0.00 57.72 56.38 1xs3 n HIS 77 Cb 0.55 -0.97 -0.03 0.00 1.12 0.00 0.00 29.99 30.67 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 2.28 2.84 -2.73 -1.41 0.00 -1.26 -5.09 120.51 115.14 1xs3 n ALA 78 Ca 0.20 -3.69 -0.36 0.00 0.00 0.00 0.00 53.44 49.59 1xs3 n ALA 78 Cb 0.56 -0.87 -0.07 0.00 0.00 0.00 0.00 19.45 19.06 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 -2.77 4.28 -0.27 0.00 2.01 -1.26 -4.06 118.68 116.60 1xs3 s LEU 79 Ca 0.41 0.46 -0.04 0.00 0.01 0.00 0.00 54.13 54.96 1xs3 s LEU 79 Cb 0.35 -2.26 0.02 0.00 0.01 0.00 0.00 46.19 44.30 1xs3 s LEU 79 CO -0.08 0.19 0.02 -1.10 1.01 0.00 0.00 176.35 176.38 1xs3 s GLN 80 N 0.07 2.97 -0.07 1.70 -0.21 -1.21 -5.02 119.66 117.89 1xs3 s GLN 80 Ca 0.14 -0.91 0.00 0.00 0.02 0.00 0.00 55.36 54.61 1xs3 s GLN 80 Cb -0.13 -3.20 0.02 0.00 1.00 0.00 0.00 33.01 30.71 1xs3 s GLN 80 CO 0.03 -0.42 -0.04 -1.17 -2.12 0.00 0.00 175.29 171.57 1xs3 s LEU 81 N 1.42 1.07 -0.19 2.90 2.96 -1.24 0.18 118.68 125.77 1xs3 s LEU 81 Ca 0.01 -0.15 0.00 0.00 -0.22 0.00 0.00 54.13 53.77 1xs3 s LEU 81 Cb -0.17 -0.53 0.04 0.00 0.50 0.00 0.00 46.19 46.03 1xs3 s LEU 81 CO -0.01 -0.11 -0.08 -0.54 -1.32 0.00 0.00 176.35 174.30 1xs3 s LYS 82 N 1.40 1.74 -0.37 1.98 3.01 -1.21 -5.04 119.74 121.25 1xs3 s LYS 82 Ca -0.03 -0.71 -0.07 0.00 -1.01 0.00 0.00 55.97 54.15 1xs3 s LYS 82 Cb -0.13 -2.26 0.06 0.00 -1.01 0.00 0.00 37.83 34.49 1xs3 s LYS 82 CO -0.03 -0.44 0.16 0.95 0.51 0.00 0.00 175.35 176.50 1xs3 s THR 83 N 1.50 3.82 0.19 2.17 -4.23 -1.25 -2.82 115.64 115.01 1xs3 s THR 83 Ca -0.01 -1.34 0.04 0.00 -1.18 0.00 0.00 61.69 59.20 1xs3 s THR 83 Cb -0.16 -3.27 -0.05 0.00 1.34 0.00 0.00 72.50 70.36 1xs3 s THR 83 CO -0.08 -0.34 -0.05 -0.76 -0.54 0.00 0.00 174.62 172.85 1xs3 s LEU 84 N 1.37 2.35 0.85 4.79 1.02 -1.23 -4.84 118.68 122.99 1xs3 s LEU 84 Ca 0.01 -1.12 -0.11 0.00 0.02 0.00 0.00 54.13 52.93 1xs3 s LEU 84 Cb -0.21 -0.30 0.10 0.00 0.02 0.00 0.00 46.19 45.81 1xs3 s LEU 84 CO 0.02 -0.43 1.09 0.42 0.02 0.00 0.00 176.35 177.47 1xs3 s THR 85 N -3.39 2.89 -0.68 5.49 -4.23 -1.25 -1.47 115.64 113.00 1xs3 s THR 85 Ca 0.22 0.29 0.20 0.00 -1.18 0.00 0.00 61.69 61.22 1xs3 s THR 85 Cb 0.04 -2.84 0.20 0.00 1.34 0.00 0.00 72.50 71.24 1xs3 s THR 85 CO 0.04 -0.38 1.61 -0.81 -0.54 0.00 0.00 174.62 174.55 1xs3 n PRO 86 N -3.70 0.12 0.09 3.99 -0.04 -1.25 -2.42 135.00 131.78 1xs3 n PRO 86 Ca 0.07 0.36 -0.04 0.00 -0.04 0.00 0.00 63.50 63.86 1xs3 n PRO 86 Cb 0.55 -1.72 -0.03 0.00 -0.04 0.00 0.00 33.50 32.26 1xs3 n PRO 86 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1xs3 h ASP 87 N 0.00 0.00 -0.24 3.54 3.32 -1.94 -3.20 116.42 117.90 1xs3 h ASP 87 Ca 0.00 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 56.93 1xs3 h ASP 87 Cb 0.31 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.79 1xs3 h ASP 87 CO 0.00 0.81 0.15 -0.62 -1.72 0.00 0.00 179.24 177.86 1xs3 n GLU 88 N -3.39 1.40 0.00 3.56 -0.58 -1.02 -5.26 120.64 115.35 1xs3 n GLU 88 Ca 0.00 -0.76 0.00 0.00 -0.42 0.00 0.00 57.16 55.98 1xs3 n GLU 88 Cb 0.83 -1.35 0.00 0.00 -0.57 0.00 0.00 31.44 30.36 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65