#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xnr s ILE 3 N 0.00 4.29 0.39 4.25 1.01 -1.26 -5.07 121.20 124.81 1xnr s ILE 3 Ca 0.00 -0.56 -0.26 0.00 0.00 0.00 0.00 60.65 59.83 1xnr s ILE 3 Cb 0.00 -3.20 -0.09 0.00 0.01 0.00 0.00 42.46 39.18 1xnr s ILE 3 CO 0.00 0.07 1.24 0.42 0.00 0.00 0.00 174.94 176.67 1xnr s THR 4 N 1.56 2.87 0.26 2.92 -4.23 -1.26 -4.75 115.64 112.99 1xnr s THR 4 Ca 0.04 0.77 -0.05 0.00 -1.18 0.00 0.00 61.69 61.26 1xnr s THR 4 Cb -0.17 -3.45 0.30 0.00 1.34 0.00 0.00 72.50 70.52 1xnr s THR 4 CO 0.04 0.11 1.63 0.50 -0.54 0.00 0.00 174.62 176.36 1xnr h LYS 5 N 2.76 0.10 0.90 3.99 3.64 -1.98 1.34 116.57 127.32 1xnr h LYS 5 Ca -0.49 -0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 58.84 1xnr h LYS 5 Cb 1.24 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 33.04 1xnr h LYS 5 CO 0.63 0.07 -0.43 0.93 -2.27 0.00 0.00 179.45 178.37 1xnr h GLU 6 N 0.10 -1.17 -0.97 1.90 4.39 -1.99 0.17 114.58 117.01 1xnr h GLU 6 Ca 0.44 0.08 0.18 0.00 0.34 0.00 0.00 59.36 60.40 1xnr h GLU 6 Cb 0.80 0.27 -0.18 0.00 -0.10 0.00 0.00 28.75 29.54 1xnr h GLU 6 CO -0.69 -0.78 -0.29 -1.91 -1.16 0.00 0.00 179.01 174.18 1xnr n GLU 7 N -5.29 -0.13 -0.16 2.33 0.00 0.98 0.43 120.64 118.80 1xnr n GLU 7 Ca -0.15 1.51 -0.07 0.00 0.00 0.00 0.00 57.16 58.45 1xnr n GLU 7 Cb 0.48 -2.24 0.02 0.00 0.00 0.00 0.00 31.44 29.70 1xnr n GLU 7 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.13 176.91 1xnr h LYS 8 N 0.00 0.60 0.10 5.31 3.64 0.19 -3.10 116.57 123.31 1xnr h LYS 8 Ca 0.42 -0.04 0.01 0.00 -1.27 0.00 0.00 60.65 59.77 1xnr h LYS 8 Cb 0.67 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 1xnr h LYS 8 CO -0.99 0.40 -0.12 0.37 -2.27 0.00 0.00 179.45 176.84 1xnr h GLN 9 N 0.62 -0.24 -0.07 1.90 5.75 0.21 -0.80 115.11 122.48 1xnr h GLN 9 Ca 0.19 0.02 0.02 0.00 -0.15 0.00 0.00 58.65 58.72 1xnr h GLN 9 Cb -0.03 0.05 -0.00 0.00 1.07 0.00 0.00 27.48 28.57 1xnr h GLN 9 CO -0.06 -0.16 0.60 1.57 -2.65 0.00 0.00 178.83 178.13 1xnr h LYS 10 N -0.25 0.00 0.08 1.69 5.09 -1.27 0.34 116.57 122.25 1xnr h LYS 10 Ca 0.01 0.00 -0.00 0.00 0.09 0.00 0.00 60.65 60.75 1xnr h LYS 10 Cb 0.25 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.58 1xnr h LYS 10 CO -0.05 0.00 -0.04 0.28 -2.09 0.00 0.00 179.45 177.55 1xnr h VAL 11 N 0.00 0.43 -0.79 0.07 2.07 -1.17 -2.66 116.25 114.20 1xnr h VAL 11 Ca 0.03 -1.20 0.15 0.00 0.82 0.00 0.00 66.70 66.50 1xnr h VAL 11 Cb 1.24 0.80 -0.10 0.00 -1.52 0.00 0.00 31.29 31.70 1xnr h VAL 11 CO -0.00 0.14 0.33 0.40 0.02 0.00 0.00 177.57 178.46 1xnr h ILE 12 N -1.00 0.64 0.47 4.57 2.04 -0.15 -1.34 117.51 122.73 1xnr h ILE 12 Ca -0.01 -0.16 -0.02 0.00 1.00 0.00 0.00 64.86 65.67 1xnr h ILE 12 Cb 0.31 0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 36.51 1xnr h ILE 12 CO 0.02 0.08 -0.37 1.56 0.00 0.00 0.00 178.15 179.45 1xnr h GLN 13 N 0.46 -0.78 0.00 2.37 7.50 -1.25 0.51 115.11 123.92 1xnr h GLN 13 Ca 0.44 0.05 0.00 0.00 0.50 0.00 0.00 58.65 59.65 1xnr h GLN 13 Cb 0.69 0.18 0.00 0.00 0.05 0.00 0.00 27.48 28.40 1xnr h GLN 13 CO -0.42 -0.52 0.00 -1.91 -1.50 0.00 0.00 178.83 174.48 1xnr n GLU 14 N -4.65 0.00 0.00 1.46 4.07 -0.55 -2.98 120.64 117.99 1xnr n GLU 14 Ca -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.00 1xnr n GLU 14 Cb 0.35 -1.21 0.00 0.00 -0.06 0.00 0.00 31.44 30.52 1xnr n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1xnr n PHE 15 N -0.61 0.00 -1.56 4.31 3.01 -0.69 -5.05 117.46 116.87 1xnr n PHE 15 Ca 0.00 0.00 -0.47 0.00 1.01 0.00 0.00 57.45 57.99 1xnr n PHE 15 Cb 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.44 1xnr n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1xnr n ALA 16 N -0.45 -0.93 0.31 4.37 0.00 0.17 -4.54 120.51 119.44 1xnr n ALA 16 Ca 0.00 0.44 0.14 0.00 0.00 0.00 0.00 53.44 54.02 1xnr n ALA 16 Cb 0.00 -1.96 0.64 0.00 0.00 0.00 0.00 19.45 18.13 1xnr n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xnr h ARG 17 N 2.57 0.00 -1.18 0.00 2.47 -1.90 -3.46 114.38 112.87 1xnr h ARG 17 Ca -0.40 0.00 0.40 0.00 -1.26 0.00 0.00 59.98 58.72 1xnr h ARG 17 Cb 1.36 0.00 -0.13 0.00 -1.65 0.00 0.00 29.97 29.55 1xnr h ARG 17 CO 0.65 0.00 1.00 -0.59 0.56 0.00 0.00 179.97 181.59 1xnr s PHE 18 N -3.54 -0.00 -0.02 3.04 -0.12 -1.26 -5.06 117.98 111.01 1xnr s PHE 18 Ca 0.01 -0.00 -0.35 0.00 -0.05 0.00 0.00 56.93 56.53 1xnr s PHE 18 Cb 0.09 0.50 -0.14 0.00 -0.63 0.00 0.00 43.02 42.84 1xnr s PHE 18 CO 0.39 -0.01 1.69 -2.30 -0.05 0.00 0.00 175.22 174.94 1xnr n PRO 19 N -0.58 1.85 -0.54 1.99 -0.02 -1.26 -1.02 135.00 135.42 1xnr n PRO 19 Ca -0.07 0.67 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 1xnr n PRO 19 Cb 0.63 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.67 1xnr n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1xnr n GLY 20 N 3.82 0.88 3.68 -1.23 0.00 -1.26 -5.03 105.19 106.05 1xnr n GLY 20 Ca 0.21 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1xnr n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xnr s ASP 21 N -3.02 7.20 0.00 1.61 3.68 -0.19 -4.87 116.67 121.08 1xnr s ASP 21 Ca 0.00 1.55 0.00 0.00 2.13 0.00 0.00 52.55 56.23 1xnr s ASP 21 Cb 0.00 -2.55 0.00 0.00 -1.45 0.00 0.00 42.92 38.92 1xnr s ASP 21 CO 0.00 -0.50 0.00 0.35 0.13 0.00 0.00 175.17 175.15 1xnr n THR 22 N 4.67 0.00 -0.94 1.71 -2.24 -1.26 -4.63 114.28 111.59 1xnr n THR 22 Ca 0.10 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.77 1xnr n THR 22 Cb 0.48 -0.50 0.25 0.00 -2.10 0.00 0.00 70.33 68.46 1xnr n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xnr n GLY 23 N 2.57 3.74 3.79 3.38 0.00 -1.26 -4.41 105.19 113.01 1xnr n GLY 23 Ca 0.00 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.73 1xnr n GLY 23 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1xnr s SER 24 N -0.96 6.16 0.00 1.61 1.04 -1.26 -4.85 113.70 115.44 1xnr s SER 24 Ca 0.52 2.00 0.00 0.00 0.48 0.00 0.00 55.95 58.95 1xnr s SER 24 Cb 0.42 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.97 1xnr s SER 24 CO 0.12 -0.91 0.37 0.41 0.98 0.00 0.00 173.24 174.21 1xnr n THR 25 N -1.07 0.00 -0.09 2.02 -1.04 -1.26 -1.99 114.28 110.85 1xnr n THR 25 Ca 0.10 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.96 1xnr n THR 25 Cb 0.52 -0.92 -0.05 0.00 -1.82 0.00 0.00 70.33 68.06 1xnr n THR 25 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1xnr n GLU 26 N -0.86 0.47 -0.28 -2.82 4.71 -1.26 -3.85 120.64 116.74 1xnr n GLU 26 Ca 0.00 0.19 0.07 0.00 -0.01 0.00 0.00 57.16 57.42 1xnr n GLU 26 Cb 0.00 -1.30 0.19 0.00 -1.01 0.00 0.00 31.44 29.32 1xnr n GLU 26 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1xnr h VAL 27 N -0.84 0.25 0.69 2.62 2.07 -1.64 0.95 116.25 120.35 1xnr h VAL 27 Ca -0.25 -0.03 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 1xnr h VAL 27 Cb 1.12 0.16 0.01 0.00 -1.52 0.00 0.00 31.29 31.06 1xnr h VAL 27 CO -0.15 0.02 -0.33 1.56 0.02 0.00 0.00 177.57 178.69 1xnr h GLN 28 N 0.08 -0.89 -0.53 1.57 4.20 -1.64 0.44 115.11 118.34 1xnr h GLN 28 Ca 0.46 0.06 0.15 0.00 0.06 0.00 0.00 58.65 59.38 1xnr h GLN 28 Cb 0.84 0.20 -0.02 0.00 0.30 0.00 0.00 27.48 28.80 1xnr h GLN 28 CO -0.74 -0.58 0.49 0.28 -0.67 0.00 0.00 178.83 177.61 1xnr h VAL 29 N -0.95 0.44 0.39 -0.54 2.07 -0.97 0.75 116.25 117.43 1xnr h VAL 29 Ca -0.09 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.41 1xnr h VAL 29 Cb 0.71 0.62 0.00 0.00 -1.52 0.00 0.00 31.29 31.11 1xnr h VAL 29 CO 0.15 0.00 -0.19 0.00 0.02 0.00 0.00 177.57 177.56 1xnr h ALA 30 N 1.51 -0.58 -0.77 1.67 0.00 0.26 -2.68 119.26 118.68 1xnr h ALA 30 Ca 0.25 -0.11 0.18 0.00 0.00 0.00 0.00 54.91 55.23 1xnr h ALA 30 Cb 1.24 0.20 -0.13 0.00 0.00 0.00 0.00 17.79 19.10 1xnr h ALA 30 CO -0.00 -0.54 0.05 -0.07 0.00 0.00 0.00 179.25 178.69 1xnr h LEU 31 N -1.00 -0.27 -0.78 0.00 4.07 0.12 0.99 115.31 118.43 1xnr h LEU 31 Ca -0.05 0.19 0.00 0.00 0.08 0.00 0.00 57.88 58.10 1xnr h LEU 31 Cb 0.40 0.32 -0.04 0.00 1.08 0.00 0.00 40.66 42.42 1xnr h LEU 31 CO 0.09 -0.16 0.50 -0.07 -1.08 0.00 0.00 178.44 177.71 1xnr h LEU 32 N 0.13 0.92 -1.75 1.67 3.38 -1.01 -1.33 115.31 117.32 1xnr h LEU 32 Ca 0.43 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.36 1xnr h LEU 32 Cb 0.77 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 1xnr h LEU 32 CO -0.65 0.68 0.15 0.74 0.09 0.00 0.00 178.44 179.46 1xnr h THR 33 N 1.06 1.07 0.75 0.22 2.02 -0.47 0.22 112.91 117.78 1xnr h THR 33 Ca 0.28 -0.13 -0.04 0.00 0.77 0.00 0.00 66.41 67.30 1xnr h THR 33 Cb -0.09 0.72 0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1xnr h THR 33 CO -0.06 0.06 -0.36 0.25 0.37 0.00 0.00 175.52 175.79 1xnr h LEU 34 N 0.32 -0.85 -1.23 2.58 6.46 -0.52 -0.97 115.31 121.11 1xnr h LEU 34 Ca 0.09 0.02 0.14 0.00 -0.12 0.00 0.00 57.88 58.01 1xnr h LEU 34 Cb -0.03 0.22 -0.07 0.00 -0.73 0.00 0.00 40.66 40.05 1xnr h LEU 34 CO -0.02 -0.48 0.59 0.03 -0.62 0.00 0.00 178.44 177.94 1xnr h ARG 35 N -1.25 0.73 -0.03 1.25 3.08 -0.93 -1.56 114.38 115.67 1xnr h ARG 35 Ca -0.10 -0.04 -0.00 0.00 0.07 0.00 0.00 59.98 59.90 1xnr h ARG 35 Cb 0.77 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 30.66 1xnr h ARG 35 CO 0.17 0.48 -0.00 0.82 -1.07 0.00 0.00 179.97 180.37 1xnr h ILE 36 N 0.75 1.26 0.00 2.04 2.04 -0.49 0.22 117.51 123.34 1xnr h ILE 36 Ca 0.46 -0.78 -0.01 0.00 1.00 0.00 0.00 64.86 65.53 1xnr h ILE 36 Cb 0.67 1.73 -0.00 0.00 -0.74 0.00 0.00 36.82 38.48 1xnr h ILE 36 CO -0.22 0.21 -0.06 0.78 0.00 0.00 0.00 178.15 178.86 1xnr h ASN 37 N -0.26 0.00 0.22 1.72 -0.26 -0.58 0.58 115.58 117.00 1xnr h ASN 37 Ca 0.01 0.00 -0.01 0.00 -0.56 0.00 0.00 56.30 55.74 1xnr h ASN 37 Cb 0.34 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.60 1xnr h ASN 37 CO 0.00 0.06 -0.11 0.03 -1.06 0.00 0.00 177.43 176.36 1xnr h ARG 38 N 0.00 -0.28 -0.15 0.81 2.47 -1.03 -2.75 114.38 113.45 1xnr h ARG 38 Ca -0.00 0.02 0.05 0.00 -1.26 0.00 0.00 59.98 58.78 1xnr h ARG 38 Cb 0.16 0.06 -0.05 0.00 -1.65 0.00 0.00 29.97 28.49 1xnr h ARG 38 CO 0.01 -0.14 -0.17 1.25 0.56 0.00 0.00 179.97 181.48 1xnr h LEU 39 N -1.07 -0.53 -0.67 3.04 6.46 -0.63 -0.55 115.31 121.37 1xnr h LEU 39 Ca -0.03 0.10 0.14 0.00 -0.12 0.00 0.00 57.88 57.96 1xnr h LEU 39 Cb 0.27 0.25 -0.12 0.00 -0.73 0.00 0.00 40.66 40.33 1xnr h LEU 39 CO 0.05 -0.21 -0.13 0.77 -0.62 0.00 0.00 178.44 178.29 1xnr h SER 40 N -0.20 -0.55 0.10 1.25 4.64 0.04 -0.72 113.55 118.11 1xnr h SER 40 Ca 0.10 0.19 -0.00 0.00 -0.47 0.00 0.00 61.79 61.62 1xnr h SER 40 Cb 0.35 0.39 -0.01 0.00 -0.31 0.00 0.00 62.40 62.82 1xnr h SER 40 CO -0.27 -0.21 -0.17 -0.08 -0.87 0.00 0.00 176.83 175.23 1xnr h GLU 41 N 0.02 -0.28 -0.79 4.77 4.57 -0.83 -2.17 114.58 119.87 1xnr h GLU 41 Ca 0.33 0.02 0.07 0.00 -1.18 0.00 0.00 59.36 58.60 1xnr h GLU 41 Cb 0.52 0.06 -0.09 0.00 -0.16 0.00 0.00 28.75 29.08 1xnr h GLU 41 CO -0.67 -0.19 -0.47 1.58 -1.18 0.00 0.00 179.01 178.09 1xnr n HIS 42 N -3.39 -0.35 0.13 0.92 -0.00 -0.53 0.12 115.22 112.12 1xnr n HIS 42 Ca -0.03 0.99 0.08 0.00 0.46 0.00 0.00 57.72 59.22 1xnr n HIS 42 Cb 0.15 -0.56 0.45 0.00 -0.12 0.00 0.00 29.99 29.91 1xnr n HIS 42 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 1xnr n LEU 43 N -4.91 0.43 0.14 0.27 4.77 -0.35 -0.44 117.00 116.91 1xnr n LEU 43 Ca 0.02 0.70 -0.00 0.00 -0.03 0.00 0.00 56.01 56.69 1xnr n LEU 43 Cb 0.21 -0.75 0.26 0.00 -2.33 0.00 0.00 43.42 40.81 1xnr n LEU 43 CO -0.13 -0.83 0.64 0.50 -1.33 0.00 0.00 177.39 176.24 1xnr h LYS 44 N 0.00 0.10 0.03 3.23 3.64 0.16 -3.23 116.57 120.50 1xnr h LYS 44 Ca 0.00 -0.05 -0.38 0.00 -1.27 0.00 0.00 60.65 58.95 1xnr h LYS 44 Cb 0.01 -0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 31.78 1xnr h LYS 44 CO 0.00 0.53 -2.34 0.28 -2.27 0.00 0.00 179.45 175.65 1xnr n VAL 45 N -4.00 1.56 -3.19 2.00 0.31 0.42 -4.59 118.33 110.83 1xnr n VAL 45 Ca -0.02 -0.62 -0.41 0.00 -0.01 0.00 0.00 64.34 63.28 1xnr n VAL 45 Cb 0.49 -1.42 -0.01 0.00 -0.91 0.00 0.00 33.84 31.98 1xnr n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 1xnr n HIS 46 N -3.28 3.35 -0.26 3.52 8.25 -0.38 -4.85 115.22 121.58 1xnr n HIS 46 Ca -0.41 -3.22 0.01 0.00 -0.26 0.00 0.00 57.72 53.84 1xnr n HIS 46 Cb 1.02 -1.29 0.23 0.00 1.12 0.00 0.00 29.99 31.06 1xnr n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1xnr h LYS 47 N 5.68 1.04 0.00 -0.41 1.57 -1.80 -2.41 116.57 120.23 1xnr h LYS 47 Ca 0.19 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1xnr h LYS 47 Cb 0.70 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.78 1xnr h LYS 47 CO 1.16 0.69 0.00 1.63 -0.57 0.00 0.00 179.45 182.36 1xnr n LYS 48 N -4.43 0.64 -2.13 3.15 5.02 -1.26 -4.49 118.16 114.66 1xnr n LYS 48 Ca 0.10 0.02 -0.42 0.00 -2.02 0.00 0.00 58.31 55.98 1xnr n LYS 48 Cb 0.06 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.57 1xnr n LYS 48 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1xnr n ASP 49 N -1.13 4.47 -0.06 4.39 2.03 -0.91 -4.77 116.55 120.56 1xnr n ASP 49 Ca 0.17 -2.93 -0.12 0.00 0.52 0.00 0.00 54.79 52.43 1xnr n ASP 49 Cb 0.15 -1.63 -0.05 0.00 -0.72 0.00 0.00 41.12 38.87 1xnr n ASP 49 CO 0.00 0.00 0.00 0.45 -1.92 0.00 0.00 177.20 175.73 1xnr h HIS 50 N 6.33 0.38 -1.14 -0.67 3.86 -1.86 -2.97 115.15 119.09 1xnr h HIS 50 Ca 0.49 -0.07 0.32 0.00 -1.16 0.00 0.00 60.37 59.95 1xnr h HIS 50 Cb 0.70 -0.10 -0.10 0.00 1.06 0.00 0.00 27.41 28.97 1xnr h HIS 50 CO 1.38 0.58 0.74 0.45 0.86 0.00 0.00 177.93 181.93 1xnr h HIS 51 N 0.08 0.56 -0.18 2.45 3.86 -1.99 0.70 115.15 120.63 1xnr h HIS 51 Ca 0.05 0.02 -0.11 0.00 -1.16 0.00 0.00 60.37 59.17 1xnr h HIS 51 Cb 0.44 -0.16 0.00 0.00 1.06 0.00 0.00 27.41 28.75 1xnr h HIS 51 CO 0.04 -0.03 -0.33 0.77 0.86 0.00 0.00 177.93 179.24 1xnr h SER 52 N 0.27 0.61 -0.99 2.45 0.02 -1.93 -3.21 113.55 110.77 1xnr h SER 52 Ca 0.66 -0.54 0.20 0.00 -0.84 0.00 0.00 61.79 61.27 1xnr h SER 52 Cb 1.89 -0.17 -0.10 0.00 0.14 0.00 0.00 62.40 64.16 1xnr h SER 52 CO -0.31 1.04 0.62 -0.74 -1.14 0.00 0.00 176.83 176.29 1xnr h HIS 53 N 0.20 0.92 -0.79 3.45 6.17 0.53 0.18 115.15 125.82 1xnr h HIS 53 Ca 0.01 0.03 -0.04 0.00 0.71 0.00 0.00 60.37 61.08 1xnr h HIS 53 Cb 0.93 -0.28 -0.03 0.00 2.52 0.00 0.00 27.41 30.54 1xnr h HIS 53 CO 0.09 0.21 0.33 -0.09 0.71 0.00 0.00 177.93 179.18 1xnr h ARG 54 N 0.66 1.16 -0.80 5.26 2.43 -1.38 0.50 114.38 122.21 1xnr h ARG 54 Ca 0.56 -0.20 0.10 0.00 -0.81 0.00 0.00 59.98 59.63 1xnr h ARG 54 Cb 1.00 -0.19 -0.08 0.00 -0.42 0.00 0.00 29.97 30.28 1xnr h ARG 54 CO -0.33 0.93 0.44 0.78 -1.51 0.00 0.00 179.97 180.29 1xnr h GLY 55 N 1.13 1.25 0.69 2.80 0.00 -0.72 -0.01 103.07 108.21 1xnr h GLY 55 Ca 0.26 -0.29 -0.01 0.00 0.00 0.00 0.00 47.33 47.30 1xnr h GLY 55 CO -0.03 0.09 -0.10 -2.00 0.00 0.00 0.00 176.54 174.51 1xnr h LEU 56 N 0.73 -0.24 -1.88 3.11 6.46 -0.56 0.10 115.31 123.03 1xnr h LEU 56 Ca 0.40 -0.21 0.33 0.00 -0.12 0.00 0.00 57.88 58.27 1xnr h LEU 56 Cb 0.40 0.06 -0.04 0.00 -0.73 0.00 0.00 40.66 40.35 1xnr h LEU 56 CO -0.27 0.10 0.89 0.25 -0.62 0.00 0.00 178.44 178.79 1xnr h LEU 57 N -0.59 0.00 0.00 2.25 5.85 0.76 0.19 115.31 123.77 1xnr h LEU 57 Ca -0.03 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 1xnr h LEU 57 Cb 0.43 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.46 1xnr h LEU 57 CO 0.05 0.00 -0.18 0.24 -0.34 0.00 0.00 178.44 178.20 1xnr h MET 58 N 0.00 0.00 -0.26 1.25 2.86 -0.51 -3.04 114.93 115.22 1xnr h MET 58 Ca 0.53 0.00 0.06 0.00 -2.06 0.00 0.00 59.70 58.24 1xnr h MET 58 Cb 2.31 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 33.90 1xnr h MET 58 CO -0.01 0.92 -0.24 0.52 1.06 0.00 0.00 176.91 179.16 1xnr h MET 59 N -1.00 -0.23 -0.27 1.72 2.86 0.13 0.45 114.93 118.58 1xnr h MET 59 Ca -0.05 0.02 0.07 0.00 -2.06 0.00 0.00 59.70 57.68 1xnr h MET 59 Cb 0.97 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.67 1xnr h MET 59 CO -0.03 -0.16 0.19 0.28 1.06 0.00 0.00 176.91 178.26 1xnr h VAL 60 N -0.24 0.89 0.65 -2.22 2.07 -0.91 -1.59 116.25 114.90 1xnr h VAL 60 Ca 0.14 -0.02 -0.03 0.00 0.82 0.00 0.00 66.70 67.61 1xnr h VAL 60 Cb 0.46 0.83 0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1xnr h VAL 60 CO -0.40 0.01 -0.31 1.23 0.02 0.00 0.00 177.57 178.12 1xnr h GLY 61 N 0.05 -0.91 0.15 2.17 0.00 -0.10 -2.00 103.07 102.43 1xnr h GLY 61 Ca 0.13 0.34 0.19 0.00 0.00 0.00 0.00 47.33 47.99 1xnr h GLY 61 CO -0.01 -0.33 0.61 -1.61 0.00 0.00 0.00 176.54 175.21 1xnr h GLN 62 N -1.21 0.68 0.56 4.80 5.75 -0.48 -0.96 115.11 124.26 1xnr h GLN 62 Ca -0.09 -0.04 -0.03 0.00 -0.15 0.00 0.00 58.65 58.34 1xnr h GLN 62 Cb 0.67 -0.15 0.01 0.00 1.07 0.00 0.00 27.48 29.07 1xnr h GLN 62 CO 0.15 0.45 -0.27 -0.09 -2.65 0.00 0.00 178.83 176.42 1xnr h ARG 63 N 0.70 -0.73 -0.49 1.69 2.43 -1.29 -1.27 114.38 115.42 1xnr h ARG 63 Ca 0.56 0.05 0.14 0.00 -0.81 0.00 0.00 59.98 59.92 1xnr h ARG 63 Cb 0.96 0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 30.66 1xnr h ARG 63 CO -0.34 -0.42 0.57 -0.09 -1.51 0.00 0.00 179.97 178.17 1xnr h ARG 64 N -0.97 0.00 0.20 0.20 2.43 -0.48 0.21 114.38 115.97 1xnr h ARG 64 Ca -0.08 0.00 -0.32 0.00 -0.81 0.00 0.00 59.98 58.77 1xnr h ARG 64 Cb 0.64 0.00 0.02 0.00 -0.42 0.00 0.00 29.97 30.22 1xnr h ARG 64 CO 0.13 0.00 -1.47 -0.09 -1.51 0.00 0.00 179.97 177.03 1xnr h ARG 65 N 0.00 0.43 -0.02 0.20 2.43 -0.70 -2.83 114.38 113.89 1xnr h ARG 65 Ca 0.23 -0.74 -0.01 0.00 -0.81 0.00 0.00 59.98 58.66 1xnr h ARG 65 Cb 1.37 0.28 -0.00 0.00 -0.42 0.00 0.00 29.97 31.19 1xnr h ARG 65 CO -0.00 1.34 -0.02 -0.07 -1.51 0.00 0.00 179.97 179.71 1xnr h LEU 66 N 0.12 0.05 -1.33 3.80 3.38 0.52 -2.52 115.31 119.32 1xnr h LEU 66 Ca -0.24 -0.48 0.18 0.00 0.09 0.00 0.00 57.88 57.43 1xnr h LEU 66 Cb 2.10 -0.01 -0.08 0.00 0.09 0.00 0.00 40.66 42.76 1xnr h LEU 66 CO 0.24 0.52 0.59 -0.07 0.09 0.00 0.00 178.44 179.81 1xnr h LEU 67 N -0.41 0.57 0.47 1.67 3.38 -1.29 0.14 115.31 119.85 1xnr h LEU 67 Ca 0.00 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 1xnr h LEU 67 Cb 0.50 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 1xnr h LEU 67 CO 0.00 0.25 -0.29 -0.09 0.09 0.00 0.00 178.44 178.40 1xnr h ARG 68 N 0.58 -0.70 -0.98 1.13 2.43 -1.28 0.20 114.38 115.76 1xnr h ARG 68 Ca 0.48 0.05 0.18 0.00 -0.81 0.00 0.00 59.98 59.88 1xnr h ARG 68 Cb 0.95 0.16 -0.10 0.00 -0.42 0.00 0.00 29.97 30.55 1xnr h ARG 68 CO -0.23 -0.47 0.58 -0.92 -1.51 0.00 0.00 179.97 177.43 1xnr h TYR 69 N -0.73 1.03 0.84 2.20 3.20 -0.45 -2.16 116.97 120.90 1xnr h TYR 69 Ca -0.05 0.03 -0.04 0.00 3.14 0.00 0.00 58.73 61.81 1xnr h TYR 69 Cb 0.60 -0.31 0.01 0.00 1.54 0.00 0.00 36.73 38.57 1xnr h TYR 69 CO -0.10 0.24 -0.41 1.25 -1.64 0.00 0.00 178.16 177.51 1xnr h LEU 70 N 0.76 -0.96 0.00 2.82 7.12 0.01 -2.16 115.31 122.90 1xnr h LEU 70 Ca 0.56 0.03 0.00 0.00 0.13 0.00 0.00 57.88 58.59 1xnr h LEU 70 Cb 0.83 0.25 0.00 0.00 -0.53 0.00 0.00 40.66 41.21 1xnr h LEU 70 CO -0.37 -0.67 0.00 1.67 -0.13 0.00 0.00 178.44 178.93 1xnr n GLN 71 N -5.57 0.00 -0.00 1.25 7.27 -0.02 -1.41 117.38 118.90 1xnr n GLN 71 Ca -0.15 0.00 0.01 0.00 0.07 0.00 0.00 57.00 56.93 1xnr n GLN 71 Cb 0.45 -1.29 -0.02 0.00 2.41 0.00 0.00 30.24 31.80 1xnr n GLN 71 CO 0.00 0.00 0.00 -2.13 0.07 0.00 0.00 177.06 175.00 1xnr n ARG 72 N -0.75 1.73 0.00 3.69 0.63 -0.84 -4.38 116.66 116.74 1xnr n ARG 72 Ca 0.00 -0.01 0.04 0.00 -0.92 0.00 0.00 57.85 56.95 1xnr n ARG 72 Cb 0.00 -0.93 -0.03 0.00 0.45 0.00 0.00 32.46 31.95 1xnr n ARG 72 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1xnr n GLU 73 N -1.43 3.66 -2.65 -0.14 -0.58 -0.50 -4.86 120.64 114.14 1xnr n GLU 73 Ca -0.00 -0.21 -0.04 0.00 -0.42 0.00 0.00 57.16 56.49 1xnr n GLU 73 Cb 0.05 -0.91 0.07 0.00 -0.57 0.00 0.00 31.44 30.08 1xnr n GLU 73 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1xnr n ASP 74 N -0.84 -1.08 0.00 1.62 -0.08 -0.90 -5.00 116.55 110.27 1xnr n ASP 74 Ca 0.02 -1.32 0.00 0.00 -1.51 0.00 0.00 54.79 51.99 1xnr n ASP 74 Cb 0.13 0.55 0.00 0.00 2.34 0.00 0.00 41.12 44.15 1xnr n ASP 74 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 1xnr n PRO 75 N 1.77 0.00 -0.02 -0.67 -0.04 -1.25 -1.17 135.00 133.62 1xnr n PRO 75 Ca 0.03 0.10 -0.01 0.00 -0.04 0.00 0.00 63.50 63.58 1xnr n PRO 75 Cb 0.70 -1.64 -0.00 0.00 -0.04 0.00 0.00 33.50 32.52 1xnr n PRO 75 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1xnr h GLU 76 N 0.00 0.00 -1.00 0.54 4.57 -1.95 -2.23 114.58 114.51 1xnr h GLU 76 Ca 0.00 0.00 0.37 0.00 -1.18 0.00 0.00 59.36 58.55 1xnr h GLU 76 Cb 0.29 0.00 -0.17 0.00 -0.16 0.00 0.00 28.75 28.71 1xnr h GLU 76 CO 0.00 0.00 0.54 0.00 -1.18 0.00 0.00 179.01 178.37 1xnr h ARG 77 N -0.25 0.14 0.00 1.92 3.08 -1.51 1.15 114.38 118.91 1xnr h ARG 77 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.04 1xnr h ARG 77 Cb 0.10 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.12 1xnr h ARG 77 CO 0.00 0.09 0.00 0.98 -1.07 0.00 0.00 179.97 179.97 1xnr n TYR 78 N -5.17 0.00 0.31 3.04 9.36 -1.00 0.11 117.16 123.81 1xnr n TYR 78 Ca 0.35 0.00 0.07 0.00 3.32 0.00 0.00 57.90 61.64 1xnr n TYR 78 Cb 1.14 -0.25 0.35 0.00 -0.63 0.00 0.00 39.34 39.95 1xnr n TYR 78 CO 0.00 0.00 0.00 -0.09 0.22 0.00 0.00 176.86 176.99 1xnr h ARG 79 N 0.00 0.00 0.11 2.98 2.43 -0.44 0.71 114.38 120.16 1xnr h ARG 79 Ca 0.00 0.00 -0.27 0.00 -0.81 0.00 0.00 59.98 58.90 1xnr h ARG 79 Cb 0.00 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.54 1xnr h ARG 79 CO 0.00 0.00 -1.41 0.00 -1.51 0.00 0.00 179.97 177.05 1xnr h ALA 80 N 0.56 0.19 0.15 2.80 0.00 0.16 -3.30 119.26 119.83 1xnr h ALA 80 Ca 0.02 -1.10 -0.01 0.00 0.00 0.00 0.00 54.91 53.82 1xnr h ALA 80 Cb 1.49 0.49 0.00 0.00 0.00 0.00 0.00 17.79 19.77 1xnr h ALA 80 CO -0.00 0.83 -0.07 1.25 0.00 0.00 0.00 179.25 181.26 1xnr h LEU 81 N -0.33 -0.17 -0.01 0.00 6.46 0.70 -2.08 115.31 119.89 1xnr h LEU 81 Ca -0.31 -0.06 0.00 0.00 -0.12 0.00 0.00 57.88 57.40 1xnr h LEU 81 Cb 1.74 0.04 -0.01 0.00 -0.73 0.00 0.00 40.66 41.70 1xnr h LEU 81 CO 0.05 -0.05 -0.11 0.40 -0.62 0.00 0.00 178.44 178.11 1xnr h ILE 82 N -0.27 0.00 -1.00 4.05 2.04 -1.47 0.21 117.51 121.07 1xnr h ILE 82 Ca -0.02 0.00 0.26 0.00 1.00 0.00 0.00 64.86 66.10 1xnr h ILE 82 Cb 0.21 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.23 1xnr h ILE 82 CO 0.03 0.00 0.68 1.05 0.00 0.00 0.00 178.15 179.91 1xnr h GLU 83 N -0.13 0.21 -0.13 2.37 4.11 -1.64 0.52 114.58 119.90 1xnr h GLU 83 Ca 0.00 -0.01 -0.11 0.00 0.07 0.00 0.00 59.36 59.31 1xnr h GLU 83 Cb 0.14 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 1xnr h GLU 83 CO -0.08 0.14 -0.41 -0.22 0.07 0.00 0.00 179.01 178.51 1xnr h LYS 84 N 0.22 0.30 0.00 1.06 3.64 -0.47 -3.43 116.57 117.89 1xnr h LYS 84 Ca 0.52 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1xnr h LYS 84 Cb 1.62 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.44 1xnr h LYS 84 CO -0.14 0.66 0.00 1.28 -2.27 0.00 0.00 179.45 178.99 1xnr n LEU 85 N -4.02 0.00 -0.17 5.20 4.77 0.18 -5.05 117.00 117.92 1xnr n LEU 85 Ca -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.97 1xnr n LEU 85 Cb 0.49 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.59 1xnr n LEU 85 CO 0.42 0.00 0.30 0.61 -1.33 0.00 0.00 177.39 177.40 1xnr n GLY 86 N 5.00 -0.56 3.77 -0.72 0.00 -1.23 -4.97 105.19 106.48 1xnr n GLY 86 Ca 0.00 -0.09 -0.38 0.00 0.00 0.00 0.00 46.02 45.55 1xnr n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xnr s ILE 87 N -0.34 3.17 0.00 -0.61 1.01 -1.26 -4.84 121.20 118.33 1xnr s ILE 87 Ca 0.02 0.96 0.00 0.00 0.00 0.00 0.00 60.65 61.64 1xnr s ILE 87 Cb 0.02 -3.53 0.00 0.00 0.01 0.00 0.00 42.46 38.96 1xnr s ILE 87 CO 0.00 0.07 0.00 -1.14 0.00 0.00 0.00 174.94 173.87 1xnr n ARG 88 N -0.02 0.00 0.00 2.79 3.00 -1.26 -4.69 116.66 116.48 1xnr n ARG 88 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.90 1xnr n ARG 88 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.93 1xnr n ARG 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04