#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 4.09 0.08 0.03 3.52 -1.26 -4.99 118.95 120.41 1xs3 s ARG 11 Ca 0.00 0.61 0.00 0.00 -0.13 0.00 0.00 55.73 56.21 1xs3 s ARG 11 Cb 0.00 -3.15 0.00 0.00 -1.56 0.00 0.00 34.95 30.24 1xs3 s ARG 11 CO 0.00 0.61 0.00 1.17 -0.81 0.00 0.00 175.30 176.27 1xs3 n LYS 12 N 1.49 0.00 -1.56 5.12 0.00 -1.26 -5.01 118.16 116.93 1xs3 n LYS 12 Ca -0.10 0.00 -0.56 0.00 0.00 0.00 0.00 58.31 57.65 1xs3 n LYS 12 Cb 0.51 -0.34 -0.08 0.00 0.00 0.00 0.00 35.03 35.12 1xs3 n LYS 12 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 1xs3 n ARG 13 N -3.21 0.92 -1.23 1.64 0.63 -1.26 -4.91 116.66 109.24 1xs3 n ARG 13 Ca 0.00 0.31 -0.30 0.00 -0.92 0.00 0.00 57.85 56.93 1xs3 n ARG 13 Cb 0.00 -2.11 0.12 0.00 0.45 0.00 0.00 32.46 30.92 1xs3 n ARG 13 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 1xs3 s PRO 14 N 4.73 1.74 -0.01 -0.14 0.04 -1.26 -5.04 135.00 135.06 1xs3 s PRO 14 Ca 1.05 0.99 -0.02 0.00 0.04 0.00 0.00 61.00 63.07 1xs3 s PRO 14 Cb -1.08 -1.85 -0.01 0.00 0.04 0.00 0.00 34.50 31.60 1xs3 s PRO 14 CO 0.61 -1.96 -0.03 1.28 0.04 0.00 0.00 177.00 176.94 1xs3 n LEU 15 N -3.71 0.30 0.37 -3.56 4.77 -1.26 -4.32 117.00 109.58 1xs3 n LEU 15 Ca 0.08 0.05 -0.17 0.00 -0.03 0.00 0.00 56.01 55.93 1xs3 n LEU 15 Cb 0.54 -0.29 -0.09 0.00 -2.33 0.00 0.00 43.42 41.25 1xs3 n LEU 15 CO 0.54 -0.51 0.58 0.44 -1.33 0.00 0.00 177.39 177.11 1xs3 h ASP 16 N -0.09 -0.78 -0.04 -1.43 3.32 -1.96 -1.91 116.42 113.53 1xs3 h ASP 16 Ca 0.00 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.06 1xs3 h ASP 16 Cb 0.09 0.20 -0.00 0.00 0.22 0.00 0.00 39.33 39.84 1xs3 h ASP 16 CO 0.00 -0.50 0.04 0.00 -1.72 0.00 0.00 179.24 177.06 1xs3 h ALA 17 N -0.75 1.67 -0.31 3.45 0.00 -1.88 -1.52 119.26 119.91 1xs3 h ALA 17 Ca -0.09 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.65 1xs3 h ALA 17 Cb 0.73 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 1xs3 h ALA 17 CO 0.15 -0.06 -0.47 1.49 0.00 0.00 0.00 179.25 180.36 1xs3 h GLU 18 N 0.00 0.84 0.32 0.00 4.81 -1.66 0.07 114.58 118.95 1xs3 h GLU 18 Ca 0.02 -0.49 -0.02 0.00 -0.13 0.00 0.00 59.36 58.75 1xs3 h GLU 18 Cb 0.10 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.52 1xs3 h GLU 18 CO -0.00 1.12 -0.15 1.79 -0.73 0.00 0.00 179.01 181.04 1xs3 h THR 19 N 0.66 0.70 -0.24 0.32 1.35 -0.48 -0.75 112.91 114.48 1xs3 h THR 19 Ca 0.03 -0.22 -0.05 0.00 -0.55 0.00 0.00 66.41 65.63 1xs3 h THR 19 Cb 1.06 0.82 -0.01 0.00 -1.73 0.00 0.00 68.15 68.30 1xs3 h THR 19 CO 0.11 0.05 -0.03 0.16 -0.25 0.00 0.00 175.52 175.55 1xs3 h ILE 20 N -0.55 1.27 -0.22 6.82 3.07 -1.58 -0.50 117.51 125.83 1xs3 h ILE 20 Ca -0.04 -0.98 0.05 0.00 1.55 0.00 0.00 64.86 65.44 1xs3 h ILE 20 Cb 0.40 1.45 -0.06 0.00 -0.27 0.00 0.00 36.82 38.34 1xs3 h ILE 20 CO 0.07 0.31 -0.14 -0.09 -1.05 0.00 0.00 178.15 177.24 1xs3 h ARG 21 N 0.19 -0.13 -0.26 0.16 2.43 -0.97 -1.22 114.38 114.58 1xs3 h ARG 21 Ca 0.06 0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 59.14 1xs3 h ARG 21 Cb 0.47 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.03 1xs3 h ARG 21 CO 0.02 -0.09 -0.26 0.87 -1.51 0.00 0.00 179.97 179.01 1xs3 h LYS 22 N -0.13 0.50 -0.20 0.20 1.79 -1.12 -1.23 116.57 116.38 1xs3 h LYS 22 Ca 0.13 -0.19 0.04 0.00 -2.18 0.00 0.00 60.65 58.44 1xs3 h LYS 22 Cb 0.32 -0.03 -0.03 0.00 -1.58 0.00 0.00 32.23 30.91 1xs3 h LYS 22 CO -0.30 0.72 -0.02 1.25 -1.08 0.00 0.00 179.45 180.02 1xs3 h LEU 23 N 0.44 -0.12 -0.15 2.94 7.12 -0.11 -0.27 115.31 125.17 1xs3 h LEU 23 Ca 0.06 0.05 -0.14 0.00 0.13 0.00 0.00 57.88 57.98 1xs3 h LEU 23 Cb 0.68 0.09 0.00 0.00 -0.53 0.00 0.00 40.66 40.91 1xs3 h LEU 23 CO 0.05 -0.03 -0.47 0.40 -0.13 0.00 0.00 178.44 178.26 1xs3 h ILE 24 N 0.04 1.34 -0.84 4.05 2.04 -1.18 -1.30 117.51 121.65 1xs3 h ILE 24 Ca 0.09 -1.74 0.13 0.00 1.00 0.00 0.00 64.86 64.35 1xs3 h ILE 24 Cb 0.13 2.02 -0.06 0.00 -0.74 0.00 0.00 36.82 38.16 1xs3 h ILE 24 CO -0.17 0.53 0.55 -0.33 0.00 0.00 0.00 178.15 178.73 1xs3 h GLU 25 N 0.23 0.63 0.17 2.37 4.39 -1.00 0.29 114.58 121.66 1xs3 h GLU 25 Ca -0.02 -0.04 -0.25 0.00 0.34 0.00 0.00 59.36 59.40 1xs3 h GLU 25 Cb 1.09 -0.14 0.02 0.00 -0.10 0.00 0.00 28.75 29.62 1xs3 h GLU 25 CO 0.10 0.42 -1.13 0.77 -1.16 0.00 0.00 179.01 178.01 1xs3 h SER 26 N 0.65 0.55 -0.64 1.42 0.02 -1.02 -3.34 113.55 111.19 1xs3 h SER 26 Ca 0.41 -0.93 -0.03 0.00 -0.84 0.00 0.00 61.79 60.40 1xs3 h SER 26 Cb 0.68 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.01 1xs3 h SER 26 CO -0.17 1.53 0.28 1.23 -1.14 0.00 0.00 176.83 178.56 1xs3 h GLY 27 N -0.12 1.04 -2.48 -3.77 0.00 -0.58 -3.43 103.07 93.73 1xs3 h GLY 27 Ca -0.21 -0.53 -0.47 0.00 0.00 0.00 0.00 47.33 46.12 1xs3 h GLY 27 CO 0.16 0.50 -0.12 1.08 0.00 0.00 0.00 176.54 178.16 1xs3 s LEU 28 N -9.58 3.87 0.00 3.11 1.02 0.95 -5.08 118.68 112.98 1xs3 s LEU 28 Ca -0.11 0.49 0.00 0.00 0.02 0.00 0.00 54.13 54.53 1xs3 s LEU 28 Cb 0.16 -3.37 0.00 0.00 0.02 0.00 0.00 46.19 43.00 1xs3 s LEU 28 CO 0.81 -0.43 0.00 -0.81 0.02 0.00 0.00 176.35 175.94 1xs3 n PRO 29 N -1.93 0.00 -0.82 1.29 -0.04 -1.26 -4.59 135.00 127.66 1xs3 n PRO 29 Ca -0.03 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.40 1xs3 n PRO 29 Cb 0.56 -0.23 0.24 0.00 -0.04 0.00 0.00 33.50 34.04 1xs3 n PRO 29 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1xs3 n GLU 30 N 0.00 2.71 -2.33 0.54 4.07 -1.26 -4.96 120.64 119.41 1xs3 n GLU 30 Ca 0.00 -3.05 -0.42 0.00 -0.06 0.00 0.00 57.16 53.63 1xs3 n GLU 30 Cb 0.00 -1.98 -0.03 0.00 -0.06 0.00 0.00 31.44 29.37 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1xs3 s ALA 31 N -3.07 3.47 -0.39 4.31 0.00 -1.26 -4.94 121.76 119.87 1xs3 s ALA 31 Ca 0.48 0.93 -0.16 0.00 0.00 0.00 0.00 51.96 53.21 1xs3 s ALA 31 Cb 0.41 -3.49 0.01 0.00 0.00 0.00 0.00 23.12 20.05 1xs3 s ALA 31 CO 0.07 -0.53 0.40 0.50 0.00 0.00 0.00 175.76 176.20 1xs3 s ARG 32 N 1.20 3.26 -0.13 0.00 3.52 -0.05 -4.71 118.95 122.05 1xs3 s ARG 32 Ca 0.61 -0.64 -0.00 0.00 -0.13 0.00 0.00 55.73 55.56 1xs3 s ARG 32 Cb -0.32 -3.91 -0.02 0.00 -1.56 0.00 0.00 34.95 29.15 1xs3 s ARG 32 CO 0.29 -0.72 -0.13 0.08 -0.81 0.00 0.00 175.30 174.01 1xs3 s VAL 33 N 2.07 3.08 -0.10 7.11 1.01 -1.26 -0.68 120.40 131.63 1xs3 s VAL 33 Ca 0.12 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.43 1xs3 s VAL 33 Cb -0.17 -2.29 0.03 0.00 0.00 0.00 0.00 36.38 33.95 1xs3 s VAL 33 CO 0.13 0.52 0.01 -0.62 0.00 0.00 0.00 175.10 175.14 1xs3 s ASP 34 N 0.34 1.86 -0.02 3.32 -1.08 -0.17 -4.95 116.67 115.97 1xs3 s ASP 34 Ca -0.11 -0.23 0.04 0.00 -0.52 0.00 0.00 52.55 51.73 1xs3 s ASP 34 Cb -0.16 -0.48 -0.00 0.00 -1.46 0.00 0.00 42.92 40.81 1xs3 s ASP 34 CO 0.06 -0.21 -0.13 0.54 0.52 0.00 0.00 175.17 175.95 1xs3 s VAL 35 N 1.94 1.05 -0.09 1.11 0.11 -1.26 -0.24 120.40 123.03 1xs3 s VAL 35 Ca 0.04 -0.53 -0.01 0.00 -2.93 0.00 0.00 61.98 58.55 1xs3 s VAL 35 Cb -0.13 -0.90 0.03 0.00 -1.53 0.00 0.00 36.38 33.84 1xs3 s VAL 35 CO -0.06 0.31 -0.03 -1.58 -3.33 0.00 0.00 175.10 170.41 1xs3 s GLN 36 N -0.05 0.96 0.00 1.54 0.74 0.13 -4.83 119.66 118.15 1xs3 s GLN 36 Ca 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 55.36 55.38 1xs3 s GLN 36 Cb -0.08 -1.20 0.00 0.00 1.10 0.00 0.00 33.01 32.83 1xs3 s GLN 36 CO 0.00 -0.28 0.00 0.41 -0.55 0.00 0.00 175.29 174.87 1xs3 n GLY 37 N 5.04 0.46 3.70 2.59 0.00 -1.26 -1.42 105.19 114.29 1xs3 n GLY 37 Ca -0.10 -1.39 -0.11 0.00 0.00 0.00 0.00 46.02 44.42 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 2.07 0.39 1.61 2.02 -1.26 -4.31 118.70 117.23 1xs3 s GLU 38 Ca 0.00 -1.51 -0.23 0.00 0.02 0.00 0.00 54.97 53.25 1xs3 s GLU 38 Cb 0.00 0.56 -0.10 0.00 0.10 0.00 0.00 34.13 34.69 1xs3 s GLU 38 CO 0.00 -0.93 0.99 -0.51 0.02 0.00 0.00 175.26 174.83 1xs3 s ASP 39 N -3.11 6.94 0.00 -0.19 1.11 -1.26 -3.34 116.67 116.81 1xs3 s ASP 39 Ca 0.20 1.87 0.00 0.00 0.18 0.00 0.00 52.55 54.80 1xs3 s ASP 39 Cb -0.03 -2.57 0.00 0.00 1.07 0.00 0.00 42.92 41.39 1xs3 s ASP 39 CO 0.14 -0.36 0.00 0.61 1.18 0.00 0.00 175.17 176.74 1xs3 n GLY 40 N 0.07 0.39 3.23 0.21 0.00 -1.25 -4.86 105.19 102.99 1xs3 n GLY 40 Ca 0.05 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.92 0.69 -0.51 1.61 1.01 -1.21 -4.76 120.40 115.31 1xs3 s VAL 41 Ca 0.00 -1.98 -0.28 0.00 0.00 0.00 0.00 61.98 59.72 1xs3 s VAL 41 Cb 0.00 -2.07 0.01 0.00 0.00 0.00 0.00 36.38 34.32 1xs3 s VAL 41 CO 0.00 -0.52 1.41 -1.38 0.00 0.00 0.00 175.10 174.61 1xs3 s HIS 42 N -3.65 2.33 0.37 5.22 -3.43 -1.26 -4.69 115.29 110.18 1xs3 s HIS 42 Ca 0.23 0.55 0.09 0.00 -0.80 0.00 0.00 55.06 55.13 1xs3 s HIS 42 Cb 0.06 -4.36 -0.07 0.00 -1.43 0.00 0.00 32.58 26.78 1xs3 s HIS 42 CO 0.03 -1.96 -0.05 -0.59 -2.00 0.00 0.00 174.74 170.17 1xs3 s PHE 43 N 5.84 2.45 -0.13 0.38 -0.12 -1.25 -4.83 117.98 120.32 1xs3 s PHE 43 Ca 0.55 -0.56 -0.00 0.00 -0.05 0.00 0.00 56.93 56.87 1xs3 s PHE 43 Cb -0.12 -1.53 -0.01 0.00 -0.63 0.00 0.00 43.02 40.73 1xs3 s PHE 43 CO 0.28 0.53 -0.13 -1.21 -0.05 0.00 0.00 175.22 174.64 1xs3 s GLU 44 N -3.65 3.39 -0.16 1.99 8.01 -0.51 -3.30 118.70 124.46 1xs3 s GLU 44 Ca 0.34 -0.68 -0.00 0.00 0.01 0.00 0.00 54.97 54.63 1xs3 s GLU 44 Cb 0.05 -2.65 0.04 0.00 -4.31 0.00 0.00 34.13 27.26 1xs3 s GLU 44 CO 0.17 0.20 -0.07 0.00 0.01 0.00 0.00 175.26 175.57 1xs3 s ALA 45 N 0.39 1.57 -0.24 5.21 0.00 0.39 -0.69 121.76 128.39 1xs3 s ALA 45 Ca -0.10 -0.85 0.02 0.00 0.00 0.00 0.00 51.96 51.03 1xs3 s ALA 45 Cb -0.16 -1.11 0.05 0.00 0.00 0.00 0.00 23.12 21.91 1xs3 s ALA 45 CO 0.05 -0.70 -0.12 0.99 0.00 0.00 0.00 175.76 175.99 1xs3 s THR 46 N 1.60 2.00 -0.06 0.00 2.01 0.67 -3.10 115.64 118.77 1xs3 s THR 46 Ca 0.01 -1.40 0.03 0.00 0.31 0.00 0.00 61.69 60.65 1xs3 s THR 46 Cb -0.15 -2.08 -0.02 0.00 0.01 0.00 0.00 72.50 70.26 1xs3 s THR 46 CO -0.08 0.07 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.09 1xs3 s VAL 47 N 1.21 3.08 -0.08 3.82 1.01 -0.85 -1.00 120.40 127.59 1xs3 s VAL 47 Ca -0.05 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.21 1xs3 s VAL 47 Cb -0.18 -2.21 0.02 0.00 0.00 0.00 0.00 36.38 34.01 1xs3 s VAL 47 CO -0.07 0.58 -0.06 0.54 0.00 0.00 0.00 175.10 176.10 1xs3 s VAL 48 N -0.62 0.76 0.04 2.92 0.11 0.15 -3.64 120.40 120.13 1xs3 s VAL 48 Ca 0.09 -0.17 -0.28 0.00 -2.93 0.00 0.00 61.98 58.68 1xs3 s VAL 48 Cb -0.11 -0.80 0.09 0.00 -1.53 0.00 0.00 36.38 34.03 1xs3 s VAL 48 CO 0.01 0.30 1.08 -0.94 -3.33 0.00 0.00 175.10 172.22 1xs3 s SER 49 N 1.42 -0.16 0.49 3.54 1.04 -0.54 -0.87 113.70 118.63 1xs3 s SER 49 Ca -0.02 -0.22 0.28 0.00 0.48 0.00 0.00 55.95 56.47 1xs3 s SER 49 Cb -0.13 0.34 1.18 0.00 0.10 0.00 0.00 66.02 67.50 1xs3 s SER 49 CO -0.04 -0.60 1.93 1.55 0.98 0.00 0.00 173.24 177.06 1xs3 h PRO 50 N 2.00 0.00 -0.85 4.02 0.13 -1.90 -3.23 132.00 132.17 1xs3 h PRO 50 Ca -0.24 0.00 0.21 0.00 -0.87 0.00 0.00 66.00 65.10 1xs3 h PRO 50 Cb 1.22 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.20 1xs3 h PRO 50 CO 0.27 0.14 0.03 0.00 -0.23 0.00 0.00 178.00 178.21 1xs3 h ALA 51 N 1.86 0.95 -0.33 -0.56 0.00 -1.96 0.51 119.26 119.74 1xs3 h ALA 51 Ca -0.00 0.27 -0.23 0.00 0.00 0.00 0.00 54.91 54.96 1xs3 h ALA 51 Cb 0.59 0.47 -0.10 0.00 0.00 0.00 0.00 17.79 18.76 1xs3 h ALA 51 CO 0.02 -0.47 0.29 1.19 0.00 0.00 0.00 179.25 180.28 1xs3 n PHE 52 N -5.38 1.08 -1.68 0.00 3.01 -1.22 -4.90 117.46 108.37 1xs3 n PHE 52 Ca 0.17 -1.67 -0.47 0.00 1.01 0.00 0.00 57.45 56.50 1xs3 n PHE 52 Cb 0.58 -0.82 -0.04 0.00 -0.01 0.00 0.00 39.48 39.19 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 0.68 0.43 0.00 -4.37 3.14 0.18 -3.95 118.33 114.44 1xs3 n VAL 53 Ca 0.21 -0.08 0.00 0.00 -2.96 0.00 0.00 64.34 61.51 1xs3 n VAL 53 Cb 0.56 -1.84 0.00 0.00 -1.06 0.00 0.00 33.84 31.50 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 4.15 1.78 3.10 7.55 0.00 -1.26 -4.57 105.19 115.93 1xs3 n GLY 54 Ca 0.21 0.12 -0.33 0.00 0.00 0.00 0.00 46.02 46.01 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 2.23 -0.35 1.61 3.01 -1.26 -5.00 119.74 119.99 1xs3 s LYS 55 Ca 0.00 -1.38 -0.29 0.00 -1.01 0.00 0.00 55.97 53.29 1xs3 s LYS 55 Cb 0.00 -3.03 -0.07 0.00 -1.01 0.00 0.00 37.83 33.72 1xs3 s LYS 55 CO 0.00 -0.63 2.30 0.00 0.51 0.00 0.00 175.35 177.53 1xs3 n ALA 56 N 4.48 1.33 -1.15 5.17 0.00 -1.25 -4.94 120.51 124.14 1xs3 n ALA 56 Ca -0.12 -0.43 -0.29 0.00 0.00 0.00 0.00 53.44 52.60 1xs3 n ALA 56 Cb 0.42 -2.93 0.19 0.00 0.00 0.00 0.00 19.45 17.13 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 7.03 0.20 0.56 0.00 0.04 -1.26 -4.80 135.00 136.77 1xs3 s PRO 57 Ca 1.03 0.44 0.31 0.00 0.04 0.00 0.00 61.00 62.82 1xs3 s PRO 57 Cb -0.40 -1.72 1.67 0.00 0.04 0.00 0.00 34.50 34.09 1xs3 s PRO 57 CO 0.35 -2.87 2.15 1.25 0.04 0.00 0.00 177.00 177.92 1xs3 h LEU 58 N -1.99 0.00 0.41 -3.56 5.85 -1.98 -2.15 115.31 111.89 1xs3 h LEU 58 Ca -0.55 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.16 1xs3 h LEU 58 Cb 1.33 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.37 1xs3 h LEU 58 CO 0.56 0.07 -0.20 0.00 -0.34 0.00 0.00 178.44 178.53 1xs3 h ALA 59 N 1.93 -0.56 -0.24 1.25 0.00 -1.98 0.17 119.26 119.83 1xs3 h ALA 59 Ca -0.00 -0.12 -0.18 0.00 0.00 0.00 0.00 54.91 54.61 1xs3 h ALA 59 Cb 0.23 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1xs3 h ALA 59 CO 0.01 -0.82 -0.56 0.00 0.00 0.00 0.00 179.25 177.88 1xs3 h ARG 60 N -0.56 0.80 -0.06 0.00 2.47 -1.88 -0.92 114.38 114.22 1xs3 h ARG 60 Ca -0.06 -0.54 0.02 0.00 -1.26 0.00 0.00 59.98 58.14 1xs3 h ARG 60 Cb 0.44 0.08 -0.02 0.00 -1.65 0.00 0.00 29.97 28.82 1xs3 h ARG 60 CO 0.09 1.16 -0.04 1.25 0.56 0.00 0.00 179.97 182.99 1xs3 h HIS 61 N 0.54 -0.09 -0.43 3.04 2.76 -1.34 -1.45 115.15 118.19 1xs3 h HIS 61 Ca -0.00 0.01 -0.15 0.00 -2.20 0.00 0.00 60.37 58.03 1xs3 h HIS 61 Cb 1.17 0.05 -0.01 0.00 1.55 0.00 0.00 27.41 30.17 1xs3 h HIS 61 CO 0.08 -0.06 -0.30 0.00 -1.30 0.00 0.00 177.93 176.35 1xs3 h ARG 62 N -0.04 0.96 -0.13 5.26 3.08 -0.70 -2.48 114.38 120.32 1xs3 h ARG 62 Ca 0.04 -0.46 0.05 0.00 0.07 0.00 0.00 59.98 59.67 1xs3 h ARG 62 Cb 0.10 -0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.09 1xs3 h ARG 62 CO -0.08 1.13 -0.20 1.98 -1.07 0.00 0.00 179.97 181.72 1xs3 h MET 63 N 0.79 -0.25 -0.04 0.04 4.05 -0.90 0.72 114.93 119.35 1xs3 h MET 63 Ca 0.08 0.02 -0.00 0.00 -0.28 0.00 0.00 59.70 59.52 1xs3 h MET 63 Cb 0.89 0.06 -0.00 0.00 -0.80 0.00 0.00 31.60 31.75 1xs3 h MET 63 CO 0.08 -0.17 0.02 -0.39 0.23 0.00 0.00 176.91 176.69 1xs3 h VAL 64 N -0.26 1.08 -0.51 -5.77 -1.51 -1.28 -1.62 116.25 106.39 1xs3 h VAL 64 Ca 0.10 -0.23 0.12 0.00 -1.23 0.00 0.00 66.70 65.47 1xs3 h VAL 64 Cb 0.41 1.16 -0.02 0.00 -2.13 0.00 0.00 31.29 30.70 1xs3 h VAL 64 CO -0.28 0.06 0.35 1.88 -1.23 0.00 0.00 177.57 178.35 1xs3 h TYR 65 N -0.03 0.14 -0.06 5.19 0.05 -1.08 -0.68 116.97 120.50 1xs3 h TYR 65 Ca 0.01 0.00 -0.16 0.00 0.05 0.00 0.00 58.73 58.64 1xs3 h TYR 65 Cb 0.09 -0.05 0.01 0.00 1.01 0.00 0.00 36.73 37.79 1xs3 h TYR 65 CO -0.05 0.06 -0.60 0.00 -1.05 0.00 0.00 178.16 176.53 1xs3 h ALA 66 N 1.75 0.15 -0.28 3.88 0.00 -0.35 -3.15 119.26 121.26 1xs3 h ALA 66 Ca 0.24 -0.55 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 1xs3 h ALA 66 Cb 0.78 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1xs3 h ALA 66 CO -0.03 0.41 -0.06 1.79 0.00 0.00 0.00 179.25 181.36 1xs3 h THR 67 N 0.08 1.20 -0.05 0.00 1.35 -0.30 -1.36 112.91 113.84 1xs3 h THR 67 Ca -0.06 -0.84 0.00 0.00 -0.55 0.00 0.00 66.41 64.96 1xs3 h THR 67 Cb 1.26 1.06 0.00 0.00 -1.73 0.00 0.00 68.15 68.75 1xs3 h THR 67 CO 0.12 0.28 0.00 0.18 -0.25 0.00 0.00 175.52 175.85 1xs3 n LEU 68 N -4.26 0.32 -3.01 3.87 4.77 -0.37 -4.76 117.00 113.56 1xs3 n LEU 68 Ca 0.01 -0.15 -0.17 0.00 -0.03 0.00 0.00 56.01 55.67 1xs3 n LEU 68 Cb 0.27 -0.03 0.01 0.00 -2.33 0.00 0.00 43.42 41.34 1xs3 n LEU 68 CO 0.39 0.07 -0.15 0.61 -1.33 0.00 0.00 177.39 176.98 1xs3 n GLY 69 N 0.73 -0.49 0.17 -0.72 0.00 -0.51 -4.84 105.19 99.53 1xs3 n GLY 69 Ca 0.08 0.45 -0.20 0.00 0.00 0.00 0.00 46.02 46.36 1xs3 n GLY 69 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1xs3 h GLU 70 N 0.55 0.59 -0.38 1.61 5.08 -1.82 -3.18 114.58 117.01 1xs3 h GLU 70 Ca -0.36 -0.74 0.00 0.00 -1.00 0.00 0.00 59.36 57.26 1xs3 h GLU 70 Cb 0.82 0.24 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1xs3 h GLU 70 CO 0.19 1.32 0.00 -0.11 -1.00 0.00 0.00 179.01 179.41 1xs3 n LEU 71 N -3.78 2.02 0.08 1.33 7.94 -1.26 -2.16 117.00 121.18 1xs3 n LEU 71 Ca -0.12 -1.01 0.13 0.00 -1.11 0.00 0.00 56.01 53.90 1xs3 n LEU 71 Cb 0.95 -0.26 0.46 0.00 0.53 0.00 0.00 43.42 45.10 1xs3 n LEU 71 CO 0.56 0.49 0.88 0.80 -1.11 0.00 0.00 177.39 179.02 1xs3 n MET 72 N 0.57 0.18 0.00 1.96 1.56 -1.20 -4.40 117.12 115.78 1xs3 n MET 72 Ca 0.12 0.22 0.00 0.00 -0.27 0.00 0.00 57.70 57.77 1xs3 n MET 72 Cb 0.32 -1.74 0.00 0.00 2.15 0.00 0.00 33.22 33.95 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 0.98 0.03 0.00 -5.12 0.00 -1.25 -4.95 105.19 94.88 1xs3 n GLY 73 Ca 0.05 -0.01 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 0.21 0.58 3.67 -0.02 0.00 -1.16 -4.51 105.19 103.96 1xs3 n GLY 74 Ca 0.00 0.48 -0.42 0.00 0.00 0.00 0.00 46.02 46.08 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 3.55 0.32 4.61 0.00 -0.92 -3.80 121.76 125.52 1xs3 s ALA 75 Ca 0.00 0.14 0.09 0.00 0.00 0.00 0.00 51.96 52.19 1xs3 s ALA 75 Cb 0.00 -3.37 -0.05 0.00 0.00 0.00 0.00 23.12 19.71 1xs3 s ALA 75 CO 0.00 -0.77 0.05 0.42 0.00 0.00 0.00 175.76 175.46 1xs3 s ILE 76 N 2.45 2.92 0.00 0.00 1.09 -1.26 -5.00 121.20 121.40 1xs3 s ILE 76 Ca 0.42 -1.88 -0.01 0.00 -1.10 0.00 0.00 60.65 58.08 1xs3 s ILE 76 Cb -0.16 -2.86 -0.03 0.00 -1.06 0.00 0.00 42.46 38.35 1xs3 s ILE 76 CO 0.12 -0.23 1.91 1.41 -0.10 0.00 0.00 174.94 178.04 1xs3 n HIS 77 N -1.00 0.00 -2.39 3.97 8.25 -1.26 -3.59 115.22 119.20 1xs3 n HIS 77 Ca -0.04 -0.91 0.01 0.00 -0.26 0.00 0.00 57.72 56.52 1xs3 n HIS 77 Cb 0.61 -0.61 0.06 0.00 1.12 0.00 0.00 29.99 31.18 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 1.73 2.85 -2.77 -1.41 0.00 -1.26 -5.08 120.51 114.56 1xs3 n ALA 78 Ca 0.06 -2.72 -0.33 0.00 0.00 0.00 0.00 53.44 50.44 1xs3 n ALA 78 Cb 0.48 -0.67 -0.05 0.00 0.00 0.00 0.00 19.45 19.20 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 -1.76 4.35 -0.21 0.00 2.01 -1.24 -3.96 118.68 117.88 1xs3 s LEU 79 Ca 0.34 0.51 0.02 0.00 0.01 0.00 0.00 54.13 55.01 1xs3 s LEU 79 Cb 0.37 -2.84 0.04 0.00 0.01 0.00 0.00 46.19 43.77 1xs3 s LEU 79 CO -0.10 0.20 -0.15 -1.58 1.01 0.00 0.00 176.35 175.73 1xs3 s GLN 80 N -2.06 2.50 -0.17 1.70 0.74 -1.21 -5.01 119.66 116.16 1xs3 s GLN 80 Ca 0.31 -0.97 0.00 0.00 0.05 0.00 0.00 55.36 54.76 1xs3 s GLN 80 Cb -0.13 -2.60 0.03 0.00 1.10 0.00 0.00 33.01 31.41 1xs3 s GLN 80 CO 0.20 -0.37 -0.12 -1.17 -0.55 0.00 0.00 175.29 173.28 1xs3 s LEU 81 N 1.27 1.88 -0.22 3.68 1.98 -1.23 -0.46 118.68 125.58 1xs3 s LEU 81 Ca -0.01 -0.64 0.02 0.00 -2.89 0.00 0.00 54.13 50.61 1xs3 s LEU 81 Cb -0.16 -1.16 0.04 0.00 0.66 0.00 0.00 46.19 45.57 1xs3 s LEU 81 CO -0.09 -0.10 -0.14 -0.54 -1.89 0.00 0.00 176.35 173.58 1xs3 s LYS 82 N 1.47 2.50 -0.32 1.98 3.01 -1.18 -5.03 119.74 122.18 1xs3 s LYS 82 Ca 0.02 -1.05 -0.00 0.00 -1.01 0.00 0.00 55.97 53.94 1xs3 s LYS 82 Cb -0.14 -2.67 0.07 0.00 -1.01 0.00 0.00 37.83 34.08 1xs3 s LYS 82 CO -0.09 -0.40 0.02 0.95 0.51 0.00 0.00 175.35 176.33 1xs3 s THR 83 N 1.23 2.79 0.16 2.17 -4.23 -1.25 -2.01 115.64 114.50 1xs3 s THR 83 Ca -0.02 -1.67 0.04 0.00 -1.18 0.00 0.00 61.69 58.86 1xs3 s THR 83 Cb -0.16 -2.72 -0.05 0.00 1.34 0.00 0.00 72.50 70.91 1xs3 s THR 83 CO -0.09 -0.25 -0.07 -0.76 -0.54 0.00 0.00 174.62 172.91 1xs3 s LEU 84 N 1.16 2.42 0.81 4.79 1.43 -1.24 -4.81 118.68 123.25 1xs3 s LEU 84 Ca -0.02 -1.06 -0.11 0.00 -1.03 0.00 0.00 54.13 51.91 1xs3 s LEU 84 Cb -0.20 -0.26 0.08 0.00 0.03 0.00 0.00 46.19 45.83 1xs3 s LEU 84 CO -0.03 -0.41 1.09 0.42 0.23 0.00 0.00 176.35 177.65 1xs3 s THR 85 N -3.42 3.14 -1.20 5.49 -4.23 -1.25 -1.47 115.64 112.70 1xs3 s THR 85 Ca 0.19 0.37 0.14 0.00 -1.18 0.00 0.00 61.69 61.21 1xs3 s THR 85 Cb 0.04 -2.97 0.18 0.00 1.34 0.00 0.00 72.50 71.09 1xs3 s THR 85 CO 0.02 -0.48 1.43 -0.81 -0.54 0.00 0.00 174.62 174.23 1xs3 n PRO 86 N -3.55 0.10 0.02 3.99 -0.04 -1.25 -2.34 135.00 131.93 1xs3 n PRO 86 Ca 0.08 0.20 -0.06 0.00 -0.04 0.00 0.00 63.50 63.68 1xs3 n PRO 86 Cb 0.55 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.40 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 -0.14 3.54 3.32 -1.94 -3.29 116.42 117.92 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 0.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.74 1xs3 h ASP 87 CO 0.00 0.88 0.00 -0.62 -1.72 0.00 0.00 179.24 177.78 1xs3 n GLU 88 N -3.11 1.81 0.00 3.56 -0.58 -0.99 -5.26 120.64 116.07 1xs3 n GLU 88 Ca -0.09 -0.70 0.08 0.00 -0.42 0.00 0.00 57.16 56.02 1xs3 n GLU 88 Cb 0.96 -1.58 0.07 0.00 -0.57 0.00 0.00 31.44 30.31 1xs3 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65