#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xnr s ILE 4 N 0.00 -0.99 0.29 0.58 -5.25 -1.20 -4.76 121.20 109.87 1xnr s ILE 4 Ca 0.00 -0.00 -0.29 0.00 -0.99 0.00 0.00 60.65 59.36 1xnr s ILE 4 Cb 0.00 -1.00 -0.10 0.00 2.95 0.00 0.00 42.46 44.31 1xnr s ILE 4 CO 0.00 -0.00 1.19 0.00 -1.79 0.00 0.00 174.94 174.34 1xnr s ARG 5 N 2.84 4.51 -0.14 0.37 1.70 -0.31 -3.79 118.95 124.13 1xnr s ARG 5 Ca 0.14 1.98 0.02 0.00 -0.47 0.00 0.00 55.73 57.40 1xnr s ARG 5 Cb -0.12 -3.15 0.01 0.00 -0.57 0.00 0.00 34.95 31.13 1xnr s ARG 5 CO -0.24 0.02 -0.19 0.42 -1.08 0.00 0.00 175.30 174.22 1xnr s ILE 6 N -1.03 1.88 -0.58 4.99 1.09 -1.23 -2.49 121.20 123.82 1xnr s ILE 6 Ca 0.47 -0.86 -0.13 0.00 -1.10 0.00 0.00 60.65 59.03 1xnr s ILE 6 Cb -0.35 -1.68 0.14 0.00 -1.06 0.00 0.00 42.46 39.51 1xnr s ILE 6 CO 0.45 0.51 0.50 -0.54 -0.10 0.00 0.00 174.94 175.77 1xnr s LYS 7 N 0.96 2.95 -0.26 2.79 -0.14 -0.94 -4.03 119.74 121.07 1xnr s LYS 7 Ca -0.05 -1.89 -0.12 0.00 -1.36 0.00 0.00 55.97 52.56 1xnr s LYS 7 Cb -0.15 -4.20 -0.05 0.00 -1.68 0.00 0.00 37.83 31.75 1xnr s LYS 7 CO -0.04 -1.28 0.22 -0.51 -0.76 0.00 0.00 175.35 172.98 1xnr s LEU 8 N 1.22 4.07 -0.18 3.17 1.43 -1.22 -3.09 118.68 124.08 1xnr s LEU 8 Ca 0.07 0.12 -0.06 0.00 -1.03 0.00 0.00 54.13 53.23 1xnr s LEU 8 Cb -0.25 -2.19 0.09 0.00 0.03 0.00 0.00 46.19 43.87 1xnr s LEU 8 CO -0.00 -0.02 0.36 0.00 0.23 0.00 0.00 176.35 176.91 1xnr s ARG 9 N 1.48 0.27 0.16 1.70 1.70 -1.25 -1.06 118.95 121.95 1xnr s ARG 9 Ca 0.09 0.85 0.02 0.00 -0.47 0.00 0.00 55.73 56.22 1xnr s ARG 9 Cb -0.15 0.06 -0.01 0.00 -0.57 0.00 0.00 34.95 34.29 1xnr s ARG 9 CO 0.08 -0.33 0.06 0.41 -1.08 0.00 0.00 175.30 174.44 1xnr n GLY 10 N 5.37 3.76 0.05 3.88 0.00 -1.25 -3.82 105.19 113.19 1xnr n GLY 10 Ca -0.07 -1.98 0.10 0.00 0.00 0.00 0.00 46.02 44.07 1xnr n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1xnr n PHE 11 N -0.35 0.37 -4.67 1.61 0.99 -1.26 -2.49 117.46 111.65 1xnr n PHE 11 Ca -0.02 0.11 -0.33 0.00 -0.00 0.00 0.00 57.45 57.20 1xnr n PHE 11 Cb 0.24 -0.70 -0.13 0.00 -1.00 0.00 0.00 39.48 37.90 1xnr n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 1xnr s ASP 12 N -4.88 4.40 0.00 4.37 -1.08 -1.26 -4.78 116.67 113.43 1xnr s ASP 12 Ca -0.05 -0.15 0.00 0.00 -0.52 0.00 0.00 52.55 51.82 1xnr s ASP 12 Cb 0.12 -1.33 0.00 0.00 -1.46 0.00 0.00 42.92 40.25 1xnr s ASP 12 CO 0.86 0.27 0.74 0.00 0.52 0.00 0.00 175.17 177.57 1xnr n HIS 13 N 2.81 0.00 0.00 -5.34 1.44 -1.26 -3.11 115.22 109.76 1xnr n HIS 13 Ca -0.18 -0.29 0.00 0.00 -2.01 0.00 0.00 57.72 55.25 1xnr n HIS 13 Cb 0.53 -0.18 0.00 0.00 0.12 0.00 0.00 29.99 30.45 1xnr n HIS 13 CO 0.00 0.00 0.00 1.17 -2.81 0.00 0.00 176.34 174.70 1xnr n LYS 14 N 0.36 0.00 0.00 -1.40 4.81 -1.26 -4.30 118.16 116.36 1xnr n LYS 14 Ca 0.00 0.00 0.01 0.00 -0.87 0.00 0.00 58.31 57.45 1xnr n LYS 14 Cb 0.37 -0.65 0.07 0.00 0.02 0.00 0.00 35.03 34.84 1xnr n LYS 14 CO 0.00 0.00 0.00 -2.37 1.17 0.00 0.00 177.40 176.20 1xnr n THR 15 N -1.90 1.08 0.00 3.15 5.66 -1.18 -1.61 114.28 119.49 1xnr n THR 15 Ca 0.00 0.27 0.00 0.00 -3.05 0.00 0.00 64.05 61.27 1xnr n THR 15 Cb 0.17 -1.22 0.00 0.00 -1.55 0.00 0.00 70.33 67.73 1xnr n THR 15 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1xnr n LEU 16 N -1.30 0.00 -0.01 1.09 4.77 -1.24 -4.24 117.00 116.08 1xnr n LEU 16 Ca 0.01 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.99 1xnr n LEU 16 Cb 0.02 -0.02 -0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1xnr n LEU 16 CO 0.02 -0.04 0.24 0.47 -1.33 0.00 0.00 177.39 176.75 1xnr n ASP 17 N -1.31 -0.03 -0.29 -1.43 8.00 -1.22 0.33 116.55 120.60 1xnr n ASP 17 Ca 0.00 0.50 0.06 0.00 0.71 0.00 0.00 54.79 56.06 1xnr n ASP 17 Cb 0.00 -0.23 0.15 0.00 -0.02 0.00 0.00 41.12 41.02 1xnr n ASP 17 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1xnr h ALA 18 N -0.44 0.72 0.16 2.24 0.00 -1.60 1.14 119.26 121.47 1xnr h ALA 18 Ca 0.00 0.30 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 1xnr h ALA 18 Cb 0.01 0.56 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1xnr h ALA 18 CO -0.03 -0.43 -0.08 1.03 0.00 0.00 0.00 179.25 179.74 1xnr h SER 19 N 0.03 -0.18 0.00 0.00 0.87 0.54 -2.91 113.55 111.90 1xnr h SER 19 Ca 0.44 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 61.00 1xnr h SER 19 Cb 0.75 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1xnr h SER 19 CO -0.81 -0.10 0.15 0.00 -0.53 0.00 0.00 176.83 175.54 1xnr n ALA 20 N -2.15 0.73 0.42 6.23 0.00 0.47 0.17 120.51 126.38 1xnr n ALA 20 Ca -0.03 0.03 0.13 0.00 0.00 0.00 0.00 53.44 53.57 1xnr n ALA 20 Cb 0.08 -0.77 0.47 0.00 0.00 0.00 0.00 19.45 19.23 1xnr n ALA 20 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1xnr h GLN 21 N 0.00 0.00 0.00 0.00 5.75 0.15 -3.23 115.11 117.78 1xnr h GLN 21 Ca 0.00 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.50 1xnr h GLN 21 Cb 0.30 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 28.85 1xnr h GLN 21 CO 0.00 0.00 -0.15 0.87 -2.65 0.00 0.00 178.83 176.90 1xnr h LYS 22 N 0.00 0.00 -0.70 1.69 1.57 0.16 -3.27 116.57 116.02 1xnr h LYS 22 Ca 0.00 0.00 0.20 0.00 -1.87 0.00 0.00 60.65 58.98 1xnr h LYS 22 Cb 0.57 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.85 1xnr h LYS 22 CO 0.00 0.07 1.14 -0.89 -0.57 0.00 0.00 179.45 179.20 1xnr n ILE 23 N -4.73 0.00 -0.03 1.86 -0.00 -1.22 0.49 119.36 115.73 1xnr n ILE 23 Ca -0.03 1.16 -0.01 0.00 -0.00 0.00 0.00 62.75 63.87 1xnr n ILE 23 Cb 0.10 -2.15 -0.00 0.00 -0.00 0.00 0.00 39.64 37.58 1xnr n ILE 23 CO 0.00 0.00 0.00 0.58 -0.00 0.00 0.00 176.55 177.13 1xnr h VAL 24 N 0.00 0.00 -0.74 1.39 2.07 -1.69 -3.36 116.25 113.92 1xnr h VAL 24 Ca 0.33 -0.48 0.15 0.00 0.82 0.00 0.00 66.70 67.52 1xnr h VAL 24 Cb 2.61 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 32.28 1xnr h VAL 24 CO -0.00 0.00 0.23 -0.33 0.02 0.00 0.00 177.57 177.48 1xnr h GLU 25 N -0.48 0.32 -2.00 1.57 4.39 -0.86 0.39 114.58 117.92 1xnr h GLU 25 Ca 0.00 -0.02 -0.37 0.00 0.34 0.00 0.00 59.36 59.31 1xnr h GLU 25 Cb 0.12 -0.07 -0.13 0.00 -0.10 0.00 0.00 28.75 28.56 1xnr h GLU 25 CO 0.00 0.21 0.07 0.00 -1.16 0.00 0.00 179.01 178.13 1xnr n ALA 26 N -2.59 6.41 0.00 3.43 0.00 0.18 -2.85 120.51 125.08 1xnr n ALA 26 Ca 0.14 -2.53 0.00 0.00 0.00 0.00 0.00 53.44 51.05 1xnr n ALA 26 Cb 0.44 -2.21 0.00 0.00 0.00 0.00 0.00 19.45 17.68 1xnr n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xnr n ALA 27 N 1.54 0.00 0.44 0.00 0.00 -0.94 -3.19 120.51 118.37 1xnr n ALA 27 Ca 0.46 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.95 1xnr n ALA 27 Cb 0.70 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 20.10 1xnr n ALA 27 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1xnr n ARG 28 N 0.00 3.85 0.13 0.00 0.63 0.13 -2.98 116.66 118.42 1xnr n ARG 28 Ca 0.00 -0.00 0.10 0.00 -0.92 0.00 0.00 57.85 57.03 1xnr n ARG 28 Cb 0.00 -0.95 0.03 0.00 0.45 0.00 0.00 32.46 32.00 1xnr n ARG 28 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1xnr h ARG 29 N 0.00 0.00 0.00 -0.14 3.08 -1.77 -3.43 114.38 112.12 1xnr h ARG 29 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1xnr h ARG 29 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.27 1xnr h ARG 29 CO 0.00 0.04 0.00 -1.13 -1.07 0.00 0.00 179.97 177.81 1xnr n SER 30 N -2.82 0.00 -3.18 7.04 3.41 -1.26 -5.09 113.62 111.72 1xnr n SER 30 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1xnr n SER 30 Cb 0.57 -0.15 0.00 0.00 -0.26 0.00 0.00 64.21 64.37 1xnr n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xnr n GLY 31 N 2.87 -2.66 0.00 5.00 0.00 -1.16 -5.00 105.19 104.24 1xnr n GLY 31 Ca 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 46.02 45.15 1xnr n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xnr n ALA 32 N -3.00 0.00 0.08 4.61 0.00 -1.26 -4.86 120.51 116.09 1xnr n ALA 32 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 1xnr n ALA 32 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1xnr n ALA 32 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1xnr n GLN 33 N -0.18 0.61 -0.60 0.00 0.00 -1.26 -4.69 117.38 111.26 1xnr n GLN 33 Ca 0.00 0.11 0.08 0.00 -0.00 0.00 0.00 57.00 57.19 1xnr n GLN 33 Cb 0.00 -1.80 -0.03 0.00 0.00 0.00 0.00 30.24 28.41 1xnr n GLN 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.06 177.34 1xnr n VAL 34 N -2.68 -0.08 0.09 1.69 0.31 -1.26 -4.50 118.33 111.90 1xnr n VAL 34 Ca -0.02 0.24 0.07 0.00 -0.01 0.00 0.00 64.34 64.62 1xnr n VAL 34 Cb 0.59 -0.44 0.25 0.00 -0.91 0.00 0.00 33.84 33.33 1xnr n VAL 34 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1xnr n SER 35 N -3.20 3.39 -1.18 4.52 7.64 0.31 -4.99 113.62 120.11 1xnr n SER 35 Ca -0.02 -2.29 0.12 0.00 1.01 0.00 0.00 58.87 57.69 1xnr n SER 35 Cb 0.28 -0.47 -0.03 0.00 -1.01 0.00 0.00 64.21 62.98 1xnr n SER 35 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xnr n GLY 36 N 0.90 -1.67 3.66 0.23 0.00 -1.21 -4.58 105.19 102.52 1xnr n GLY 36 Ca 0.18 -1.15 -0.43 0.00 0.00 0.00 0.00 46.02 44.62 1xnr n GLY 36 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1xnr s PRO 37 N -1.47 4.24 -0.17 1.61 0.04 -1.26 -3.33 135.00 134.66 1xnr s PRO 37 Ca 0.00 1.56 -0.17 0.00 0.04 0.00 0.00 61.00 62.43 1xnr s PRO 37 Cb 0.00 -3.73 -0.04 0.00 0.04 0.00 0.00 34.50 30.77 1xnr s PRO 37 CO 0.00 -0.69 0.43 0.42 0.04 0.00 0.00 177.00 177.21 1xnr s ILE 38 N 3.42 5.19 0.00 0.56 1.01 -1.26 -4.82 121.20 125.30 1xnr s ILE 38 Ca 0.51 0.82 0.00 0.00 0.00 0.00 0.00 60.65 61.98 1xnr s ILE 38 Cb -0.20 -3.77 0.00 0.00 0.01 0.00 0.00 42.46 38.51 1xnr s ILE 38 CO 0.12 0.28 0.00 -0.81 0.00 0.00 0.00 174.94 174.53 1xnr n PRO 39 N 4.11 0.00 -0.21 2.79 -0.04 -1.26 -1.26 135.00 139.13 1xnr n PRO 39 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1xnr n PRO 39 Cb 0.51 -0.50 0.00 0.00 -0.04 0.00 0.00 33.50 33.48 1xnr n PRO 39 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1xnr n LEU 40 N 0.00 -1.76 -4.33 1.53 4.77 -1.26 -3.35 117.00 112.60 1xnr n LEU 40 Ca 0.00 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.64 1xnr n LEU 40 Cb 0.00 0.04 0.10 0.00 -2.33 0.00 0.00 43.42 41.23 1xnr n LEU 40 CO 0.00 0.00 -0.36 -0.81 -1.33 0.00 0.00 177.39 174.89 1xnr n PRO 41 N 0.13 -0.18 -4.27 3.23 -0.04 -1.26 -4.14 135.00 128.47 1xnr n PRO 41 Ca 0.00 -0.02 -0.33 0.00 -0.04 0.00 0.00 63.50 63.11 1xnr n PRO 41 Cb 0.00 -1.66 -0.09 0.00 -0.04 0.00 0.00 33.50 31.72 1xnr n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1xnr s THR 42 N -2.27 4.28 -0.59 0.52 2.01 -1.26 -4.29 115.64 114.04 1xnr s THR 42 Ca 0.54 -0.49 -0.11 0.00 0.31 0.00 0.00 61.69 61.93 1xnr s THR 42 Cb -0.22 -2.89 0.15 0.00 0.01 0.00 0.00 72.50 69.55 1xnr s THR 42 CO 0.70 0.42 0.49 -0.13 -0.69 0.00 0.00 174.62 175.41 1xnr s ARG 43 N -1.44 2.86 0.04 4.92 0.52 -0.83 -4.93 118.95 120.09 1xnr s ARG 43 Ca 0.19 -2.03 -0.29 0.00 -0.52 0.00 0.00 55.73 53.08 1xnr s ARG 43 Cb -0.12 -4.10 -0.05 0.00 0.52 0.00 0.00 34.95 31.21 1xnr s ARG 43 CO 0.09 -1.24 0.92 0.08 0.02 0.00 0.00 175.30 175.16 1xnr s VAL 44 N 0.93 4.72 -0.24 3.52 1.01 -1.26 -3.03 120.40 126.04 1xnr s VAL 44 Ca 0.10 1.95 0.01 0.00 0.00 0.00 0.00 61.98 64.03 1xnr s VAL 44 Cb -0.22 -4.27 0.04 0.00 0.00 0.00 0.00 36.38 31.93 1xnr s VAL 44 CO -0.02 0.26 -0.10 -0.60 0.00 0.00 0.00 175.10 174.63 1xnr s ARG 45 N 0.44 2.58 0.12 2.72 3.52 -1.26 -4.91 118.95 122.16 1xnr s ARG 45 Ca 0.47 -1.13 -0.22 0.00 -0.13 0.00 0.00 55.73 54.71 1xnr s ARG 45 Cb -0.22 -2.88 -0.07 0.00 -1.56 0.00 0.00 34.95 30.22 1xnr s ARG 45 CO 0.27 -0.45 0.67 1.03 -0.81 0.00 0.00 175.30 176.01 1xnr s ARG 46 N 1.22 4.38 -0.24 5.12 1.81 -1.26 -0.80 118.95 129.18 1xnr s ARG 46 Ca -0.03 0.94 -0.01 0.00 -1.72 0.00 0.00 55.73 54.91 1xnr s ARG 46 Cb -0.18 -3.24 0.07 0.00 -0.45 0.00 0.00 34.95 31.15 1xnr s ARG 46 CO -0.06 0.60 0.03 -0.06 -0.68 0.00 0.00 175.30 175.13 1xnr s PHE 47 N -1.14 1.58 -0.14 -0.53 0.40 0.40 -4.97 117.98 113.57 1xnr s PHE 47 Ca 0.32 -1.33 -0.06 0.00 -0.60 0.00 0.00 56.93 55.27 1xnr s PHE 47 Cb -0.21 -1.36 -0.04 0.00 0.51 0.00 0.00 43.02 41.92 1xnr s PHE 47 CO 0.23 -0.72 0.05 0.99 0.70 0.00 0.00 175.22 176.46 1xnr s THR 48 N 1.67 4.71 -0.18 0.64 2.01 -1.26 -0.80 115.64 122.44 1xnr s THR 48 Ca 0.01 -0.07 -0.09 0.00 0.31 0.00 0.00 61.69 61.84 1xnr s THR 48 Cb -0.18 -3.07 0.06 0.00 0.01 0.00 0.00 72.50 69.33 1xnr s THR 48 CO -0.12 0.53 0.42 0.54 -0.69 0.00 0.00 174.62 175.30 1xnr s VAL 49 N -0.19 -0.09 0.03 3.82 0.11 -1.08 -5.04 120.40 117.96 1xnr s VAL 49 Ca 0.07 0.10 -0.38 0.00 -2.93 0.00 0.00 61.98 58.84 1xnr s VAL 49 Cb -0.12 -0.63 -0.19 0.00 -1.53 0.00 0.00 36.38 33.91 1xnr s VAL 49 CO 0.01 0.04 1.06 -0.38 -3.33 0.00 0.00 175.10 172.50 1xnr n ILE 50 N 4.39 0.21 0.11 7.04 5.41 -1.25 -3.94 119.36 131.32 1xnr n ILE 50 Ca -0.22 -0.05 -0.13 0.00 1.00 0.00 0.00 62.75 63.36 1xnr n ILE 50 Cb 0.55 -0.13 -0.08 0.00 -0.71 0.00 0.00 39.64 39.26 1xnr n ILE 50 CO 0.00 0.00 0.00 0.03 0.00 0.00 0.00 176.55 176.58 1xnr h ARG 51 N 3.03 -0.30 -7.17 0.38 3.08 -1.85 -3.44 114.38 108.12 1xnr h ARG 51 Ca -0.48 0.02 -0.47 0.00 0.07 0.00 0.00 59.98 59.11 1xnr h ARG 51 Cb 1.42 0.07 0.03 0.00 0.08 0.00 0.00 29.97 31.56 1xnr h ARG 51 CO 0.66 0.05 0.37 0.20 -1.07 0.00 0.00 179.97 180.19 1xnr s GLY 52 N -2.89 2.17 0.00 0.04 0.00 -1.26 -4.94 107.32 100.43 1xnr s GLY 52 Ca -0.14 0.32 0.14 0.00 0.00 0.00 0.00 44.72 45.04 1xnr s GLY 52 CO 0.54 0.61 1.40 -1.55 0.00 0.00 0.00 173.10 174.11 1xnr n PRO 53 N -1.55 0.80 -3.62 2.90 -0.04 -1.26 -4.79 135.00 127.44 1xnr n PRO 53 Ca 0.08 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.43 1xnr n PRO 53 Cb 0.53 -1.28 -0.07 0.00 -0.04 0.00 0.00 33.50 32.65 1xnr n PRO 53 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 1xnr s PHE 54 N -2.00 -0.52 0.00 0.54 5.36 -1.26 -5.14 117.98 114.97 1xnr s PHE 54 Ca 0.21 1.21 0.00 0.00 -0.96 0.00 0.00 56.93 57.40 1xnr s PHE 54 Cb 0.10 0.36 0.00 0.00 -0.34 0.00 0.00 43.02 43.14 1xnr s PHE 54 CO 0.17 -0.28 0.00 0.36 -1.46 0.00 0.00 175.22 174.01 1xnr n LYS 55 N 2.06 0.00 -2.58 10.12 2.85 -1.26 -4.80 118.16 124.55 1xnr n LYS 55 Ca -0.13 0.00 -0.16 0.00 -1.05 0.00 0.00 58.31 56.97 1xnr n LYS 55 Cb 0.56 0.00 -0.00 0.00 -0.65 0.00 0.00 35.03 34.94 1xnr n LYS 55 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1xnr n HIS 56 N 5.12 -1.41 0.18 5.58 8.25 -1.26 -4.77 115.22 126.91 1xnr n HIS 56 Ca 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 57.72 57.55 1xnr n HIS 56 Cb 0.00 -3.17 0.00 0.00 1.12 0.00 0.00 29.99 27.94 1xnr n HIS 56 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1xnr n LYS 57 N -3.04 0.02 -1.09 -0.41 2.85 -1.26 -2.24 118.16 112.98 1xnr n LYS 57 Ca -0.15 0.51 -0.17 0.00 -1.05 0.00 0.00 58.31 57.44 1xnr n LYS 57 Cb 0.62 -1.81 0.19 0.00 -0.65 0.00 0.00 35.03 33.37 1xnr n LYS 57 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1xnr n ASP 58 N -1.64 3.28 -0.08 -5.58 8.00 -1.26 -4.67 116.55 114.61 1xnr n ASP 58 Ca 0.00 -3.68 -0.07 0.00 0.71 0.00 0.00 54.79 51.75 1xnr n ASP 58 Cb 0.64 -0.77 -0.02 0.00 -0.02 0.00 0.00 41.12 40.95 1xnr n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1xnr n SER 59 N -1.14 1.78 0.00 -2.24 7.64 -0.95 -5.01 113.62 113.69 1xnr n SER 59 Ca 0.51 0.38 0.00 0.00 1.01 0.00 0.00 58.87 60.77 1xnr n SER 59 Cb 1.45 -0.75 0.00 0.00 -1.01 0.00 0.00 64.21 63.90 1xnr n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1xnr n ARG 60 N -4.35 0.00 -1.85 1.43 3.00 -1.25 -4.71 116.66 108.92 1xnr n ARG 60 Ca -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.73 1xnr n ARG 60 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.89 1xnr n ARG 60 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1xnr n GLU 61 N 0.00 -3.81 -4.11 5.56 2.13 -1.26 -2.63 120.64 116.52 1xnr n GLU 61 Ca 0.00 2.72 -0.35 0.00 0.66 0.00 0.00 57.16 60.20 1xnr n GLU 61 Cb 0.00 -3.14 -0.10 0.00 0.27 0.00 0.00 31.44 28.48 1xnr n GLU 61 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xnr s HIS 62 N -1.23 3.24 -0.12 4.31 3.76 -1.26 -3.30 115.29 120.69 1xnr s HIS 62 Ca 0.00 0.09 0.02 0.00 -0.15 0.00 0.00 55.06 55.02 1xnr s HIS 62 Cb 0.00 -2.00 0.01 0.00 1.11 0.00 0.00 32.58 31.70 1xnr s HIS 62 CO 0.00 0.24 -0.18 -0.06 -0.85 0.00 0.00 174.74 173.89 1xnr s PHE 63 N 0.01 2.25 0.38 1.40 2.99 0.02 -4.99 117.98 120.03 1xnr s PHE 63 Ca 0.05 -1.08 0.08 0.00 0.00 0.00 0.00 56.93 55.98 1xnr s PHE 63 Cb -0.12 -1.57 -0.05 0.00 0.00 0.00 0.00 43.02 41.27 1xnr s PHE 63 CO 0.01 -0.52 0.15 -1.83 -0.00 0.00 0.00 175.22 173.03 1xnr s GLU 64 N 0.89 2.26 -0.42 0.44 -1.05 -1.26 0.15 118.70 119.72 1xnr s GLU 64 Ca -0.07 -1.71 0.09 0.00 -0.15 0.00 0.00 54.97 53.12 1xnr s GLU 64 Cb -0.15 -2.06 0.29 0.00 -0.44 0.00 0.00 34.13 31.77 1xnr s GLU 64 CO -0.01 -0.00 0.65 -0.11 0.95 0.00 0.00 175.26 176.73 1xnr n LEU 65 N -1.18 1.00 -4.61 1.83 7.94 0.02 -4.91 117.00 117.09 1xnr n LEU 65 Ca -0.02 -4.94 -0.49 0.00 -1.11 0.00 0.00 56.01 49.46 1xnr n LEU 65 Cb 0.63 0.48 -0.04 0.00 0.53 0.00 0.00 43.42 45.02 1xnr n LEU 65 CO 0.44 2.17 0.88 0.54 -1.11 0.00 0.00 177.39 180.32 1xnr n ARG 66 N 0.83 1.45 -3.82 1.96 1.74 -1.26 -3.98 116.66 113.58 1xnr n ARG 66 Ca 0.24 0.52 -0.30 0.00 -0.77 0.00 0.00 57.85 57.54 1xnr n ARG 66 Cb 0.56 -2.12 -0.15 0.00 -1.02 0.00 0.00 32.46 29.73 1xnr n ARG 66 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 1xnr s THR 67 N 0.16 1.25 0.75 0.55 2.01 -1.17 -4.56 115.64 114.63 1xnr s THR 67 Ca 0.76 -1.56 -0.12 0.00 0.31 0.00 0.00 61.69 61.08 1xnr s THR 67 Cb -0.82 -1.89 0.04 0.00 0.01 0.00 0.00 72.50 69.84 1xnr s THR 67 CO 0.48 -0.58 1.13 -1.00 -0.69 0.00 0.00 174.62 173.96 1xnr s HIS 68 N 1.44 3.17 0.05 4.92 3.76 -1.04 -1.96 115.29 125.63 1xnr s HIS 68 Ca 0.08 0.92 -0.03 0.00 -0.15 0.00 0.00 55.06 55.88 1xnr s HIS 68 Cb -0.18 -3.24 -0.02 0.00 1.11 0.00 0.00 32.58 30.25 1xnr s HIS 68 CO -0.19 -1.42 0.04 -0.80 -0.85 0.00 0.00 174.74 171.52 1xnr s ASN 69 N -4.45 0.33 0.24 1.40 0.01 -1.26 -3.74 114.94 107.46 1xnr s ASN 69 Ca 0.60 -0.77 -0.10 0.00 -0.71 0.00 0.00 52.86 51.87 1xnr s ASN 69 Cb -0.11 0.22 -0.01 0.00 0.41 0.00 0.00 41.25 41.75 1xnr s ASN 69 CO 0.51 -0.56 0.40 -0.13 -1.51 0.00 0.00 177.10 175.81 1xnr s ARG 70 N -3.29 1.48 0.01 -0.60 1.81 -0.22 -4.29 118.95 113.85 1xnr s ARG 70 Ca 0.01 -1.34 0.00 0.00 -1.72 0.00 0.00 55.73 52.68 1xnr s ARG 70 Cb 0.03 0.43 0.00 0.00 -0.45 0.00 0.00 34.95 34.96 1xnr s ARG 70 CO -0.08 -0.59 0.00 1.28 -0.68 0.00 0.00 175.30 175.23 1xnr n LEU 71 N -0.36 0.02 0.00 2.53 4.77 -0.39 -3.44 117.00 120.13 1xnr n LEU 71 Ca -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.99 1xnr n LEU 71 Cb 0.63 0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.72 1xnr n LEU 71 CO 0.25 -0.51 0.00 0.52 -1.33 0.00 0.00 177.39 176.31 1xnr n VAL 72 N -2.55 0.00 -2.52 4.08 0.31 -1.21 -3.53 118.33 112.91 1xnr n VAL 72 Ca 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 1xnr n VAL 72 Cb 0.00 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 32.90 1xnr n VAL 72 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1xnr n ASP 73 N 3.91 -3.77 -4.43 4.52 9.92 -1.26 -2.23 116.55 123.22 1xnr n ASP 73 Ca 0.00 1.54 -0.33 0.00 -0.53 0.00 0.00 54.79 55.47 1xnr n ASP 73 Cb 0.00 -5.17 -0.13 0.00 -0.64 0.00 0.00 41.12 35.17 1xnr n ASP 73 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1xnr s ILE 74 N -0.62 3.32 0.81 0.53 1.01 -1.25 -0.53 121.20 124.46 1xnr s ILE 74 Ca -0.18 -0.57 -0.12 0.00 0.00 0.00 0.00 60.65 59.78 1xnr s ILE 74 Cb 0.01 -2.41 0.08 0.00 0.01 0.00 0.00 42.46 40.15 1xnr s ILE 74 CO 0.49 0.53 1.15 -0.63 0.00 0.00 0.00 174.94 176.47 1xnr s ILE 75 N 0.20 2.40 -0.03 2.92 1.09 -1.26 -3.21 121.20 123.31 1xnr s ILE 75 Ca -0.06 0.13 -0.01 0.00 -1.10 0.00 0.00 60.65 59.61 1xnr s ILE 75 Cb -0.15 -3.06 0.00 0.00 -1.06 0.00 0.00 42.46 38.19 1xnr s ILE 75 CO 0.04 -0.17 0.01 -0.46 -0.10 0.00 0.00 174.94 174.27 1xnr n ASN 76 N -3.35 -6.79 -4.58 3.58 6.94 -1.26 -4.17 115.26 105.63 1xnr n ASN 76 Ca 0.07 0.76 -0.43 0.00 -0.02 0.00 0.00 54.58 54.96 1xnr n ASN 76 Cb 0.59 -1.96 -0.00 0.00 -2.36 0.00 0.00 39.78 36.05 1xnr n ASN 76 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1xnr s PRO 77 N -0.57 3.97 0.11 -0.53 0.04 -1.26 -4.75 135.00 132.02 1xnr s PRO 77 Ca -0.02 -1.97 -0.02 0.00 0.04 0.00 0.00 61.00 59.03 1xnr s PRO 77 Cb 0.00 -5.52 -0.05 0.00 0.04 0.00 0.00 34.50 28.97 1xnr s PRO 77 CO 0.09 -2.25 0.30 0.54 0.04 0.00 0.00 177.00 175.72 1xnr s ASN 78 N 4.24 6.42 0.53 6.66 4.22 -1.26 -5.01 114.94 130.74 1xnr s ASN 78 Ca 0.53 0.41 0.19 0.00 -2.14 0.00 0.00 52.86 51.86 1xnr s ASN 78 Cb 0.04 -2.02 1.34 0.00 1.28 0.00 0.00 41.25 41.89 1xnr s ASN 78 CO 0.07 0.10 2.12 0.03 -2.04 0.00 0.00 177.10 177.37 1xnr h ARG 79 N 2.83 0.00 0.00 3.55 2.47 -2.00 -2.95 114.38 118.28 1xnr h ARG 79 Ca -0.46 0.00 -0.07 0.00 -1.26 0.00 0.00 59.98 58.19 1xnr h ARG 79 Cb 1.17 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 29.47 1xnr h ARG 79 CO 0.74 0.00 -0.69 -0.22 0.56 0.00 0.00 179.97 180.36 1xnr h LYS 80 N 0.00 0.00 0.14 0.04 1.63 -1.99 -3.23 116.57 113.16 1xnr h LYS 80 Ca 0.06 0.00 -0.28 0.00 -0.85 0.00 0.00 60.65 59.59 1xnr h LYS 80 Cb 0.26 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.90 1xnr h LYS 80 CO -0.00 0.23 -1.26 1.15 -3.45 0.00 0.00 179.45 176.12 1xnr h THR 81 N 0.00 1.49 0.00 1.00 2.02 -1.91 -2.90 112.91 112.61 1xnr h THR 81 Ca -0.04 -3.05 -0.00 0.00 0.77 0.00 0.00 66.41 64.09 1xnr h THR 81 Cb 1.25 2.95 -0.00 0.00 -1.74 0.00 0.00 68.15 70.62 1xnr h THR 81 CO 0.03 0.89 -0.01 0.40 0.37 0.00 0.00 175.52 177.20 1xnr h ILE 82 N 0.08 0.10 -0.14 3.11 2.04 -1.64 -2.76 117.51 118.30 1xnr h ILE 82 Ca -0.14 -0.18 0.04 0.00 1.00 0.00 0.00 64.86 65.58 1xnr h ILE 82 Cb 1.98 1.16 -0.04 0.00 -0.74 0.00 0.00 36.82 39.18 1xnr h ILE 82 CO 0.21 0.01 -0.13 -0.08 0.00 0.00 0.00 178.15 178.16 1xnr h GLU 83 N 0.00 -0.15 -0.17 2.37 4.81 -1.52 0.56 114.58 120.48 1xnr h GLU 83 Ca -0.00 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1xnr h GLU 83 Cb 0.16 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1xnr h GLU 83 CO 0.00 -0.10 0.06 1.96 -0.73 0.00 0.00 179.01 180.20 1xnr h GLN 84 N -0.16 0.25 0.00 1.92 4.20 -1.64 -3.39 115.11 116.29 1xnr h GLN 84 Ca 0.09 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.76 1xnr h GLN 84 Cb 0.29 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1xnr h GLN 84 CO -0.23 0.34 0.00 1.28 -0.67 0.00 0.00 178.83 179.55 1xnr n LEU 85 N -4.85 0.00 0.00 1.46 4.77 -0.89 -4.61 117.00 112.88 1xnr n LEU 85 Ca -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.94 1xnr n LEU 85 Cb 0.13 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.22 1xnr n LEU 85 CO 0.35 0.00 0.00 0.80 -1.33 0.00 0.00 177.39 177.21 1xnr n MET 86 N 0.00 0.00 -2.95 3.23 1.56 0.19 -2.64 117.12 116.52 1xnr n MET 86 Ca 0.00 0.00 -0.14 0.00 -0.27 0.00 0.00 57.70 57.29 1xnr n MET 86 Cb 0.00 0.00 0.01 0.00 2.15 0.00 0.00 33.22 35.38 1xnr n MET 86 CO 0.00 0.00 0.00 2.41 -0.73 0.00 0.00 175.97 177.65 1xnr n THR 87 N 0.00 -0.21 -3.68 1.12 -1.04 -1.26 -5.10 114.28 104.11 1xnr n THR 87 Ca 0.00 -2.77 -0.18 0.00 -2.04 0.00 0.00 64.05 59.06 1xnr n THR 87 Cb 0.00 0.25 -0.17 0.00 -1.82 0.00 0.00 70.33 68.60 1xnr n THR 87 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 1xnr s LEU 88 N -1.54 0.12 0.00 -4.42 1.43 -1.08 -5.14 118.68 108.05 1xnr s LEU 88 Ca 0.32 0.19 0.00 0.00 -1.03 0.00 0.00 54.13 53.61 1xnr s LEU 88 Cb 0.25 0.04 0.00 0.00 0.03 0.00 0.00 46.19 46.52 1xnr s LEU 88 CO -0.13 -0.24 0.00 -0.90 0.23 0.00 0.00 176.35 175.31 1xnr n ASP 89 N 5.22 0.00 0.00 2.29 5.75 -1.26 -4.93 116.55 123.62 1xnr n ASP 89 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.72 1xnr n ASP 89 Cb 0.50 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.59 1xnr n ASP 89 CO 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 177.20 176.98 1xnr n LEU 90 N 0.00 0.00 -4.76 -2.12 0.00 -1.26 -5.15 117.00 103.71 1xnr n LEU 90 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 56.01 55.61 1xnr n LEU 90 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 43.42 43.38 1xnr n LEU 90 CO 0.00 0.00 0.79 -2.16 0.00 0.00 0.00 177.39 176.02 1xnr s PRO 91 N 0.00 4.59 -0.17 1.96 0.04 -1.26 -4.96 135.00 135.21 1xnr s PRO 91 Ca 0.00 1.79 0.00 0.00 0.04 0.00 0.00 61.00 62.83 1xnr s PRO 91 Cb 0.00 -3.13 -0.10 0.00 0.04 0.00 0.00 34.50 31.30 1xnr s PRO 91 CO 0.00 0.17 -0.15 2.41 0.04 0.00 0.00 177.00 179.47 1xnr n THR 92 N 1.08 0.95 -0.92 1.26 -1.04 -1.26 -4.60 114.28 109.74 1xnr n THR 92 Ca -0.01 -0.35 -0.17 0.00 -2.04 0.00 0.00 64.05 61.49 1xnr n THR 92 Cb 0.45 -1.16 0.03 0.00 -1.82 0.00 0.00 70.33 67.83 1xnr n THR 92 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1xnr n GLY 93 N 2.62 4.05 3.39 3.41 0.00 -1.26 -4.88 105.19 112.53 1xnr n GLY 93 Ca -0.30 -1.11 -0.19 0.00 0.00 0.00 0.00 46.02 44.42 1xnr n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1xnr s VAL 94 N -2.17 1.03 -0.28 1.61 1.01 -1.26 -4.03 120.40 116.31 1xnr s VAL 94 Ca 0.32 -2.01 -0.17 0.00 0.00 0.00 0.00 61.98 60.12 1xnr s VAL 94 Cb 0.24 -2.65 0.08 0.00 0.00 0.00 0.00 36.38 34.05 1xnr s VAL 94 CO -0.02 -0.08 0.69 -0.70 0.00 0.00 0.00 175.10 174.99 1xnr s GLU 95 N -3.91 0.72 0.22 2.72 2.12 -1.25 -5.06 118.70 114.25 1xnr s GLU 95 Ca 0.35 1.20 0.11 0.00 0.36 0.00 0.00 54.97 57.00 1xnr s GLU 95 Cb 0.08 0.17 -0.05 0.00 0.26 0.00 0.00 34.13 34.59 1xnr s GLU 95 CO 0.14 -0.14 -0.22 0.42 -0.54 0.00 0.00 175.26 174.91 1xnr s ILE 96 N 1.51 2.45 -0.14 -3.70 1.01 -1.26 -3.79 121.20 117.29 1xnr s ILE 96 Ca -0.09 -2.12 -0.06 0.00 0.00 0.00 0.00 60.65 58.39 1xnr s ILE 96 Cb -0.05 -2.21 0.06 0.00 0.01 0.00 0.00 42.46 40.27 1xnr s ILE 96 CO -0.18 -0.20 0.29 -1.61 0.00 0.00 0.00 174.94 173.25 1xnr s GLU 97 N -2.92 0.21 0.17 2.79 2.02 -1.18 -5.04 118.70 114.75 1xnr s GLU 97 Ca 0.24 0.73 0.10 0.00 0.02 0.00 0.00 54.97 56.05 1xnr s GLU 97 Cb -0.07 -0.01 -0.04 0.00 0.10 0.00 0.00 34.13 34.10 1xnr s GLU 97 CO 0.12 -0.23 -0.21 0.96 0.02 0.00 0.00 175.26 175.91 1xnr s ILE 98 N 1.99 2.06 -0.00 -1.63 -4.36 -1.26 -2.21 121.20 115.79 1xnr s ILE 98 Ca -0.03 -1.94 0.04 0.00 -0.26 0.00 0.00 60.65 58.45 1xnr s ILE 98 Cb -0.11 -1.95 -0.01 0.00 1.25 0.00 0.00 42.46 41.64 1xnr s ILE 98 CO -0.10 -0.20 -0.13 -0.75 0.24 0.00 0.00 174.94 174.01 1xnr s LYS 99 N -2.67 1.00 0.00 0.37 2.47 -1.04 -5.03 119.74 114.84 1xnr s LYS 99 Ca 0.17 -0.48 0.15 0.00 -1.56 0.00 0.00 55.97 54.25 1xnr s LYS 99 Cb -0.07 -0.97 0.12 0.00 -1.46 0.00 0.00 37.83 35.45 1xnr s LYS 99 CO 0.08 0.26 0.97 2.41 0.16 0.00 0.00 175.35 179.23