#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1om2 s ALA 2 N 0.00 -1.67 0.00 7.54 0.00 -1.26 -5.14 121.76 121.23 1om2 s ALA 2 Ca 0.00 0.40 0.00 0.00 0.00 0.00 0.00 51.96 52.36 1om2 s ALA 2 Cb 0.00 0.61 0.00 0.00 0.00 0.00 0.00 23.12 23.73 1om2 s ALA 2 CO 0.00 -0.91 0.00 0.41 0.00 0.00 0.00 175.76 175.26 1om2 n GLY 3 N -0.39 -1.68 3.30 0.00 0.00 -1.26 -5.17 105.19 99.99 1om2 n GLY 3 Ca -0.08 0.80 -0.11 0.00 0.00 0.00 0.00 46.02 46.63 1om2 n GLY 3 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1om2 s LEU 4 N 0.00 0.08 -0.17 0.99 0.20 -1.26 -5.16 118.68 113.35 1om2 s LEU 4 Ca 0.00 0.89 -0.35 0.00 0.69 0.00 0.00 54.13 55.36 1om2 s LEU 4 Cb 0.00 1.42 0.15 0.00 -0.43 0.00 0.00 46.19 47.33 1om2 s LEU 4 CO 0.00 -0.18 1.42 -0.94 -0.29 0.00 0.00 176.35 176.36 1om2 s SER 5 N 0.93 -0.01 0.30 3.68 1.04 -1.26 -5.17 113.70 113.20 1om2 s SER 5 Ca -0.06 -0.01 -0.03 0.00 0.48 0.00 0.00 55.95 56.34 1om2 s SER 5 Cb -0.06 0.01 -0.04 0.00 0.10 0.00 0.00 66.02 66.03 1om2 s SER 5 CO -0.07 -0.02 0.53 -0.54 0.98 0.00 0.00 173.24 174.12 1om2 s LYS 6 N -2.03 3.57 -0.33 4.02 1.02 -1.26 -4.76 119.74 119.97 1om2 s LYS 6 Ca 0.14 -0.13 -0.07 0.00 0.02 0.00 0.00 55.97 55.92 1om2 s LYS 6 Cb 0.04 -2.67 0.01 0.00 -0.52 0.00 0.00 37.83 34.69 1om2 s LYS 6 CO -0.05 0.21 0.24 1.28 -0.92 0.00 0.00 175.35 176.11 1om2 n LEU 7 N -1.15 -7.38 0.00 3.17 4.77 -1.26 -5.06 117.00 110.09 1om2 n LEU 7 Ca -0.03 0.97 0.00 0.00 -0.03 0.00 0.00 56.01 56.92 1om2 n LEU 7 Cb 0.54 -3.15 0.00 0.00 -2.33 0.00 0.00 43.42 38.49 1om2 n LEU 7 CO 0.48 -2.63 0.00 -0.81 -1.33 0.00 0.00 177.39 173.10 1om2 n PRO 8 N 0.37 2.95 0.12 3.23 -0.04 -1.26 -4.85 135.00 135.52 1om2 n PRO 8 Ca 0.04 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.59 1om2 n PRO 8 Cb 0.23 0.00 0.47 0.00 -0.04 0.00 0.00 33.50 34.16 1om2 n PRO 8 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1om2 n ASP 9 N 0.00 0.48 0.00 3.54 2.03 -1.26 -4.84 116.55 116.50 1om2 n ASP 9 Ca 0.00 0.69 0.00 0.00 0.52 0.00 0.00 54.79 56.00 1om2 n ASP 9 Cb 0.00 -0.76 0.00 0.00 -0.72 0.00 0.00 41.12 39.64 1om2 n ASP 9 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1om2 n LEU 10 N -2.11 0.00 -0.03 -2.67 4.77 -1.26 -4.81 117.00 110.90 1om2 n LEU 10 Ca -0.00 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 56.04 1om2 n LEU 10 Cb 0.08 -0.11 0.44 0.00 -2.33 0.00 0.00 43.42 41.50 1om2 n LEU 10 CO 0.11 0.00 1.17 0.11 -1.33 0.00 0.00 177.39 177.45 1om2 h LYS 11 N 1.53 0.52 -6.54 3.23 1.79 -2.03 -3.40 116.57 111.68 1om2 h LYS 11 Ca 0.00 -0.03 -0.52 0.00 -2.18 0.00 0.00 60.65 57.92 1om2 h LYS 11 Cb 0.00 -0.12 -0.02 0.00 -1.58 0.00 0.00 32.23 30.52 1om2 h LYS 11 CO 0.00 0.34 0.38 -0.51 -1.08 0.00 0.00 179.45 178.58 1om2 s ASP 12 N -6.57 7.44 -0.13 0.86 1.11 -1.26 -4.97 116.67 113.14 1om2 s ASP 12 Ca -0.08 1.80 -0.10 0.00 0.18 0.00 0.00 52.55 54.35 1om2 s ASP 12 Cb 0.18 -2.59 -0.25 0.00 1.07 0.00 0.00 42.92 41.33 1om2 s ASP 12 CO 0.74 -0.14 0.34 0.00 1.18 0.00 0.00 175.17 177.29 1om2 n ALA 13 N 3.04 0.86 -0.12 5.23 0.00 -1.26 -3.85 120.51 124.40 1om2 n ALA 13 Ca 0.03 -0.56 -0.05 0.00 0.00 0.00 0.00 53.44 52.86 1om2 n ALA 13 Cb 0.49 -0.66 0.03 0.00 0.00 0.00 0.00 19.45 19.31 1om2 n ALA 13 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1om2 h GLU 14 N -0.12 0.25 -0.16 0.00 4.81 -1.96 0.46 114.58 117.86 1om2 h GLU 14 Ca -0.41 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 58.78 1om2 h GLU 14 Cb 1.91 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 31.22 1om2 h GLU 14 CO 0.04 0.16 -0.00 0.00 -0.73 0.00 0.00 179.01 178.48 1om2 h ALA 15 N 1.28 1.71 0.01 2.92 0.00 -1.99 0.00 119.26 123.19 1om2 h ALA 15 Ca 0.19 -0.10 -0.24 0.00 0.00 0.00 0.00 54.91 54.75 1om2 h ALA 15 Cb 0.20 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 1om2 h ALA 15 CO -0.22 0.22 -1.29 0.28 0.00 0.00 0.00 179.25 178.24 1om2 h VAL 16 N 0.22 1.37 -0.11 0.00 2.07 -1.41 -2.26 116.25 116.13 1om2 h VAL 16 Ca 0.05 -3.13 -0.05 0.00 0.82 0.00 0.00 66.70 64.39 1om2 h VAL 16 Cb 0.16 2.68 -0.00 0.00 -1.52 0.00 0.00 31.29 32.61 1om2 h VAL 16 CO 0.00 0.78 -0.14 -0.61 0.02 0.00 0.00 177.57 177.63 1om2 h GLN 17 N 0.00 0.28 -0.34 1.57 4.15 0.66 0.19 115.11 121.62 1om2 h GLN 17 Ca -0.12 -0.16 -0.01 0.00 0.77 0.00 0.00 58.65 59.13 1om2 h GLN 17 Cb 1.87 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 29.56 1om2 h GLN 17 CO 0.11 0.72 0.19 0.87 -1.93 0.00 0.00 178.83 178.79 1om2 h LYS 18 N -0.14 0.47 -0.26 1.69 1.57 -1.11 -0.76 116.57 118.03 1om2 h LYS 18 Ca 0.01 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.71 1om2 h LYS 18 Cb 0.68 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.89 1om2 h LYS 18 CO 0.03 0.39 0.07 0.35 -0.57 0.00 0.00 179.45 179.72 1om2 h PHE 19 N 0.43 0.44 -0.37 -1.35 3.04 -1.40 0.14 116.94 117.86 1om2 h PHE 19 Ca 0.12 -0.05 0.06 0.00 3.98 0.00 0.00 57.97 62.08 1om2 h PHE 19 Cb 0.06 -0.12 -0.05 0.00 2.56 0.00 0.00 35.95 38.39 1om2 h PHE 19 CO -0.03 0.49 0.04 0.35 -2.02 0.00 0.00 178.31 177.15 1om2 h PHE 20 N 0.25 0.06 -0.51 0.41 3.57 -0.40 -0.21 116.94 120.11 1om2 h PHE 20 Ca 0.08 0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.49 1om2 h PHE 20 Cb 0.27 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.03 1om2 h PHE 20 CO 0.01 -0.02 -0.12 -0.07 -2.23 0.00 0.00 178.31 175.87 1om2 h LEU 21 N 0.15 1.00 -1.24 0.59 3.38 -1.08 -0.16 115.31 117.95 1om2 h LEU 21 Ca 0.18 -0.36 0.11 0.00 0.09 0.00 0.00 57.88 57.91 1om2 h LEU 21 Cb 0.23 -0.27 -0.07 0.00 0.09 0.00 0.00 40.66 40.64 1om2 h LEU 21 CO -0.27 1.13 0.57 -0.08 0.09 0.00 0.00 178.44 179.88 1om2 h GLU 22 N 0.85 0.78 0.10 1.13 4.81 0.43 0.69 114.58 123.38 1om2 h GLU 22 Ca 0.13 -0.05 -0.19 0.00 -0.13 0.00 0.00 59.36 59.12 1om2 h GLU 22 Cb 0.69 -0.18 0.02 0.00 0.63 0.00 0.00 28.75 29.92 1om2 h GLU 22 CO 0.05 0.52 -0.80 1.49 -0.73 0.00 0.00 179.01 179.53 1om2 h GLU 23 N 0.80 0.36 -0.51 1.92 4.81 -0.77 0.13 114.58 121.33 1om2 h GLU 23 Ca 0.43 -0.53 0.07 0.00 -0.13 0.00 0.00 59.36 59.20 1om2 h GLU 23 Cb 0.53 0.18 -0.06 0.00 0.63 0.00 0.00 28.75 30.03 1om2 h GLU 23 CO -0.19 1.22 0.18 0.82 -0.73 0.00 0.00 179.01 180.31 1om2 h ILE 24 N -0.24 0.82 -0.01 2.32 2.04 -0.58 0.10 117.51 121.96 1om2 h ILE 24 Ca -0.13 -0.12 -0.12 0.00 1.00 0.00 0.00 64.86 65.48 1om2 h ILE 24 Cb 1.58 0.43 0.01 0.00 -0.74 0.00 0.00 36.82 38.10 1om2 h ILE 24 CO 0.15 0.06 -0.47 1.56 0.00 0.00 0.00 178.15 179.45 1om2 h GLN 25 N 0.36 0.35 -0.69 2.37 4.20 -0.93 -2.13 115.11 118.63 1om2 h GLN 25 Ca 0.25 -0.35 0.07 0.00 0.06 0.00 0.00 58.65 58.68 1om2 h GLN 25 Cb 0.27 0.10 -0.06 0.00 0.30 0.00 0.00 27.48 28.08 1om2 h GLN 25 CO -0.25 1.03 0.37 1.25 -0.67 0.00 0.00 178.83 180.56 1om2 h LEU 26 N -0.20 0.52 0.58 1.46 7.12 -0.55 0.22 115.31 124.45 1om2 h LEU 26 Ca -0.06 0.04 -0.03 0.00 0.13 0.00 0.00 57.88 57.97 1om2 h LEU 26 Cb 1.19 -0.05 0.01 0.00 -0.53 0.00 0.00 40.66 41.27 1om2 h LEU 26 CO 0.09 0.32 -0.28 1.23 -0.13 0.00 0.00 178.44 179.68 1om2 h GLY 27 N 0.65 -0.81 -0.99 3.75 0.00 -0.85 0.29 103.07 105.11 1om2 h GLY 27 Ca 0.32 0.30 0.22 0.00 0.00 0.00 0.00 47.33 48.17 1om2 h GLY 27 CO -0.22 -0.29 -0.16 -2.21 0.00 0.00 0.00 176.54 173.65 1om2 n GLU 28 N -4.13 -0.09 0.03 4.80 2.13 -0.80 -0.86 120.64 121.72 1om2 n GLU 28 Ca -0.10 1.52 -0.13 0.00 0.66 0.00 0.00 57.16 59.12 1om2 n GLU 28 Cb 0.31 -2.32 -0.08 0.00 0.27 0.00 0.00 31.44 29.61 1om2 n GLU 28 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1om2 h GLU 29 N 0.00 -0.03 -0.90 5.31 4.57 -0.82 0.82 114.58 123.53 1om2 h GLU 29 Ca 0.51 0.00 0.06 0.00 -1.18 0.00 0.00 59.36 58.76 1om2 h GLU 29 Cb 0.89 0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 29.42 1om2 h GLU 29 CO -0.99 0.16 0.59 -0.07 -1.18 0.00 0.00 179.01 177.51 1om2 h LEU 30 N -0.22 0.91 -0.73 1.64 3.38 0.90 0.46 115.31 121.66 1om2 h LEU 30 Ca -0.00 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 1om2 h LEU 30 Cb 0.20 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1om2 h LEU 30 CO 0.01 0.59 -0.12 -0.07 0.09 0.00 0.00 178.44 178.93 1om2 h LEU 31 N 1.03 0.84 -2.47 1.67 4.07 -0.76 0.22 115.31 119.91 1om2 h LEU 31 Ca 0.39 -0.27 0.00 0.00 0.08 0.00 0.00 57.88 58.08 1om2 h LEU 31 Cb 0.18 -0.23 0.00 0.00 1.08 0.00 0.00 40.66 41.69 1om2 h LEU 31 CO -0.14 0.98 0.02 0.00 -1.08 0.00 0.00 178.44 178.21 1om2 h ALA 32 N 1.10 1.01 0.03 1.53 0.00 0.13 -0.03 119.26 123.03 1om2 h ALA 32 Ca 0.12 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.69 1om2 h ALA 32 Cb 0.63 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.37 1om2 h ALA 32 CO 0.04 -0.01 -2.07 1.04 0.00 0.00 0.00 179.25 178.25 1om2 n GLN 33 N -2.81 0.68 0.00 0.00 6.02 -0.08 -5.01 117.38 116.17 1om2 n GLN 33 Ca -0.02 0.19 0.00 0.00 -0.01 0.00 0.00 57.00 57.15 1om2 n GLN 33 Cb 0.07 -1.66 0.00 0.00 1.02 0.00 0.00 30.24 29.67 1om2 n GLN 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1om2 n GLY 34 N 1.81 0.76 2.57 1.08 0.00 0.55 -5.08 105.19 106.88 1om2 n GLY 34 Ca -0.29 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.33 1om2 n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1om2 n ASP 35 N 0.00 7.67 -0.33 1.61 -0.08 -0.00 -4.76 116.55 120.65 1om2 n ASP 35 Ca 0.00 -3.38 0.21 0.00 -1.51 0.00 0.00 54.79 50.11 1om2 n ASP 35 Cb 0.00 -1.28 0.46 0.00 2.34 0.00 0.00 41.12 42.64 1om2 n ASP 35 CO 0.00 0.00 0.00 0.10 0.12 0.00 0.00 177.20 177.42 1om2 h TYR 36 N 4.47 0.79 -0.55 -0.67 -0.00 -1.87 0.15 116.97 119.29 1om2 h TYR 36 Ca 0.62 0.03 0.00 0.00 0.00 0.00 0.00 58.73 59.38 1om2 h TYR 36 Cb 0.32 -0.23 -0.03 0.00 0.00 0.00 0.00 36.73 36.80 1om2 h TYR 36 CO 1.47 0.06 0.36 0.93 -0.00 0.00 0.00 178.16 180.99 1om2 h GLU 37 N 0.47 0.73 -0.40 0.10 5.08 -1.99 -0.29 114.58 118.27 1om2 h GLU 37 Ca 0.62 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.83 1om2 h GLU 37 Cb 1.41 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 30.48 1om2 h GLU 37 CO -0.36 0.49 -0.16 0.87 -1.00 0.00 0.00 179.01 178.85 1om2 h LYS 38 N 0.75 0.74 -0.78 2.33 1.79 -1.41 -2.50 116.57 117.50 1om2 h LYS 38 Ca 0.20 -0.26 0.01 0.00 -2.18 0.00 0.00 60.65 58.42 1om2 h LYS 38 Cb -0.08 -0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 30.48 1om2 h LYS 38 CO -0.04 0.86 0.52 0.78 -1.08 0.00 0.00 179.45 180.48 1om2 h GLY 39 N 0.97 1.10 0.87 3.86 0.00 -0.34 0.69 103.07 110.23 1om2 h GLY 39 Ca 0.11 -0.41 -0.01 0.00 0.00 0.00 0.00 47.33 47.02 1om2 h GLY 39 CO 0.04 0.39 0.06 -2.08 0.00 0.00 0.00 176.54 174.96 1om2 h VAL 40 N 1.05 1.17 0.21 4.60 2.07 -0.65 0.19 116.25 124.89 1om2 h VAL 40 Ca 0.29 -0.51 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1om2 h VAL 40 Cb -0.11 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1om2 h VAL 40 CO -0.07 0.16 -0.10 -0.78 0.02 0.00 0.00 177.57 176.80 1om2 h ASP 41 N 0.09 -0.24 -0.84 0.57 3.58 -1.20 0.05 116.42 118.43 1om2 h ASP 41 Ca 0.05 -0.12 -0.03 0.00 0.42 0.00 0.00 57.03 57.35 1om2 h ASP 41 Cb 0.19 0.06 -0.04 0.00 1.72 0.00 0.00 39.33 41.27 1om2 h ASP 41 CO -0.00 -0.02 0.40 0.45 -2.88 0.00 0.00 179.24 177.19 1om2 h HIS 42 N -0.46 1.20 -0.31 0.28 3.86 -0.89 0.01 115.15 118.84 1om2 h HIS 42 Ca -0.03 -0.06 -0.08 0.00 -1.16 0.00 0.00 60.37 59.05 1om2 h HIS 42 Cb 0.35 -0.37 -0.01 0.00 1.06 0.00 0.00 27.41 28.44 1om2 h HIS 42 CO -0.01 0.87 -0.10 1.25 0.86 0.00 0.00 177.93 180.79 1om2 h LEU 43 N 1.19 0.63 -1.20 2.43 5.85 -0.56 0.25 115.31 123.90 1om2 h LEU 43 Ca 0.29 -0.38 0.16 0.00 0.84 0.00 0.00 57.88 58.79 1om2 h LEU 43 Cb 0.11 -0.17 -0.08 0.00 0.37 0.00 0.00 40.66 40.89 1om2 h LEU 43 CO -0.04 0.87 0.60 0.74 -0.34 0.00 0.00 178.44 180.27 1om2 h THR 44 N 0.38 0.78 -0.38 1.05 2.02 -0.29 0.68 112.91 117.16 1om2 h THR 44 Ca 0.08 -0.25 -0.14 0.00 0.77 0.00 0.00 66.41 66.87 1om2 h THR 44 Cb 0.61 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.01 1om2 h THR 44 CO 0.04 0.13 -0.30 0.78 0.37 0.00 0.00 175.52 176.53 1om2 h ASN 45 N 0.72 0.93 -0.78 4.18 2.35 -0.48 -1.32 115.58 121.18 1om2 h ASN 45 Ca 0.50 -0.45 0.08 0.00 -0.55 0.00 0.00 56.30 55.88 1om2 h ASN 45 Cb 0.82 -0.26 -0.07 0.00 0.05 0.00 0.00 38.32 38.86 1om2 h ASN 45 CO -0.26 1.18 0.44 0.00 -1.65 0.00 0.00 177.43 177.14 1om2 h ALA 46 N 0.78 1.08 -0.47 -0.83 0.00 0.12 0.76 119.26 120.70 1om2 h ALA 46 Ca 0.07 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 1om2 h ALA 46 Cb 0.89 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1om2 h ALA 46 CO 0.08 0.10 0.04 0.82 0.00 0.00 0.00 179.25 180.29 1om2 h ILE 47 N 0.77 1.23 0.00 0.00 5.03 -0.94 -0.68 117.51 122.92 1om2 h ILE 47 Ca 0.36 -0.89 -0.04 0.00 -0.12 0.00 0.00 64.86 64.17 1om2 h ILE 47 Cb 0.28 0.82 -0.01 0.00 -3.03 0.00 0.00 36.82 34.89 1om2 h ILE 47 CO -0.22 0.32 -0.17 0.00 -0.68 0.00 0.00 178.15 177.40 1om2 h ALA 48 N 1.34 1.58 0.00 1.87 0.00 0.30 0.69 119.26 125.05 1om2 h ALA 48 Ca 0.15 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1om2 h ALA 48 Cb 0.37 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1om2 h ALA 48 CO 0.01 0.21 -1.89 1.33 0.00 0.00 0.00 179.25 178.91 1om2 n VAL 49 N -4.14 0.04 -0.07 0.00 0.24 -0.74 -4.48 118.33 109.18 1om2 n VAL 49 Ca -0.02 -0.48 -0.17 0.00 -2.04 0.00 0.00 64.34 61.63 1om2 n VAL 49 Cb 0.25 0.02 -0.13 0.00 -1.47 0.00 0.00 33.84 32.50 1om2 n VAL 49 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1om2 n GLY 51 N 1.57 0.32 2.48 0.00 0.00 0.20 -4.96 105.19 104.79 1om2 n GLY 51 Ca -0.17 -0.77 -0.15 0.00 0.00 0.00 0.00 46.02 44.93 1om2 n GLY 51 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1om2 n GLN 52 N -1.69 0.86 0.00 1.61 0.00 -1.26 -5.03 117.38 111.87 1om2 n GLN 52 Ca -0.04 -2.52 -0.12 0.00 -0.00 0.00 0.00 57.00 54.32 1om2 n GLN 52 Cb 0.44 -1.35 -0.05 0.00 0.00 0.00 0.00 30.24 29.28 1om2 n GLN 52 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.06 176.06 1om2 h PRO 53 N 3.56 -0.45 -0.33 3.69 0.13 -1.93 -2.46 132.00 134.21 1om2 h PRO 53 Ca -0.03 0.03 0.06 0.00 -0.87 0.00 0.00 66.00 65.20 1om2 h PRO 53 Cb 0.99 0.10 -0.06 0.00 0.13 0.00 0.00 31.00 32.17 1om2 h PRO 53 CO 0.35 -0.30 -0.03 1.96 -0.23 0.00 0.00 178.00 179.75 1om2 h GLN 54 N -0.47 0.05 -0.32 0.86 4.20 -1.98 0.25 115.11 117.71 1om2 h GLN 54 Ca 0.08 -0.00 0.04 0.00 0.06 0.00 0.00 58.65 58.83 1om2 h GLN 54 Cb 0.60 -0.01 -0.04 0.00 0.30 0.00 0.00 27.48 28.33 1om2 h GLN 54 CO -0.38 0.04 0.08 0.37 -0.67 0.00 0.00 178.83 178.27 1om2 h GLN 55 N 0.06 0.19 -0.58 1.46 5.75 -1.96 -0.12 115.11 119.91 1om2 h GLN 55 Ca 0.16 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.62 1om2 h GLN 55 Cb 0.23 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 28.71 1om2 h GLN 55 CO -0.30 0.13 0.26 1.25 -2.65 0.00 0.00 178.83 177.52 1om2 h LEU 56 N 0.20 0.77 -1.26 -2.39 5.85 -0.88 -0.18 115.31 117.42 1om2 h LEU 56 Ca 0.15 -0.15 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 1om2 h LEU 56 Cb 0.15 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 1om2 h LEU 56 CO -0.19 0.70 0.25 -0.07 -0.34 0.00 0.00 178.44 178.79 1om2 h LEU 57 N 0.79 0.68 -0.28 2.25 3.38 0.13 0.14 115.31 122.41 1om2 h LEU 57 Ca 0.20 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.06 1om2 h LEU 57 Cb 0.15 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.72 1om2 h LEU 57 CO -0.02 0.59 0.03 -0.61 0.09 0.00 0.00 178.44 178.52 1om2 h GLN 58 N 0.76 0.47 -0.51 1.13 5.75 -0.57 -0.48 115.11 121.66 1om2 h GLN 58 Ca 0.19 -0.14 0.00 0.00 -0.15 0.00 0.00 58.65 58.55 1om2 h GLN 58 Cb 0.10 -0.05 -0.03 0.00 1.07 0.00 0.00 27.48 28.57 1om2 h GLN 58 CO -0.02 0.60 0.33 -0.24 -2.65 0.00 0.00 178.83 176.85 1om2 h VAL 59 N 0.27 1.14 0.04 2.39 3.04 -0.07 -0.61 116.25 122.45 1om2 h VAL 59 Ca 0.08 -0.26 -0.22 0.00 -1.01 0.00 0.00 66.70 65.28 1om2 h VAL 59 Cb 0.37 0.39 -0.01 0.00 -2.01 0.00 0.00 31.29 30.03 1om2 h VAL 59 CO 0.01 0.13 -1.02 -0.07 -1.01 0.00 0.00 177.57 175.62 1om2 h LEU 60 N 0.70 0.25 -0.19 3.16 -0.00 -0.56 -2.58 115.31 116.08 1om2 h LEU 60 Ca 0.19 -0.24 0.00 0.00 -0.00 0.00 0.00 57.88 57.83 1om2 h LEU 60 Cb -0.07 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 40.52 1om2 h LEU 60 CO -0.04 1.11 0.00 -0.61 -0.00 0.00 0.00 178.44 178.91 1om2 h GLN 61 N 0.07 0.00 0.07 1.13 4.15 -0.40 -3.15 115.11 116.98 1om2 h GLN 61 Ca -0.06 0.00 -0.33 0.00 0.77 0.00 0.00 58.65 59.03 1om2 h GLN 61 Cb 1.71 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 29.37 1om2 h GLN 61 CO 0.15 0.00 -1.82 0.37 -1.93 0.00 0.00 178.83 175.60 1om2 h GLN 62 N 0.00 0.14 0.23 1.69 5.75 -1.10 -3.39 115.11 118.43 1om2 h GLN 62 Ca 0.00 -0.25 -0.33 0.00 -0.15 0.00 0.00 58.65 57.92 1om2 h GLN 62 Cb 0.81 0.09 0.04 0.00 1.07 0.00 0.00 27.48 29.49 1om2 h GLN 62 CO 0.00 0.88 -1.44 0.00 -2.65 0.00 0.00 178.83 175.62 1om2 h THR 63 N 0.04 1.28 -1.86 2.39 1.03 -1.52 -3.48 112.91 110.78 1om2 h THR 63 Ca -0.34 -2.65 -0.01 0.00 -0.01 0.00 0.00 66.41 63.40 1om2 h THR 63 Cb 2.02 2.97 -0.20 0.00 -1.07 0.00 0.00 68.15 71.87 1om2 h THR 63 CO 0.09 0.80 0.31 -1.48 -0.01 0.00 0.00 175.52 175.23 1om2 s LEU 64 N -7.66 -0.56 -0.19 0.00 2.34 -1.19 -5.12 118.68 106.30 1om2 s LEU 64 Ca -0.09 0.60 -0.29 0.00 0.06 0.00 0.00 54.13 54.41 1om2 s LEU 64 Cb 0.04 2.31 -0.05 0.00 -0.56 0.00 0.00 46.19 47.93 1om2 s LEU 64 CO 0.95 -0.52 1.99 -2.16 -1.06 0.00 0.00 176.35 175.55 1om2 s PRO 65 N -1.21 3.48 -0.68 1.48 0.04 -1.26 -4.34 135.00 132.51 1om2 s PRO 65 Ca -0.08 1.98 -0.17 0.00 0.04 0.00 0.00 61.00 62.77 1om2 s PRO 65 Cb -0.00 -4.24 0.15 0.00 0.04 0.00 0.00 34.50 30.44 1om2 s PRO 65 CO 0.07 -1.70 0.71 -1.25 0.04 0.00 0.00 177.00 174.87 1om2 s PRO 66 N 5.57 3.25 0.33 0.56 0.04 -1.26 -4.91 135.00 138.58 1om2 s PRO 66 Ca 0.90 -1.81 0.06 0.00 0.04 0.00 0.00 61.00 60.18 1om2 s PRO 66 Cb -0.32 -4.39 0.58 0.00 0.04 0.00 0.00 34.50 30.41 1om2 s PRO 66 CO 0.35 -1.43 1.81 -1.00 0.04 0.00 0.00 177.00 176.77 1om2 h PRO 67 N 8.65 0.35 -0.32 0.56 0.13 -2.00 -2.93 132.00 136.44 1om2 h PRO 67 Ca -0.13 -0.11 0.04 0.00 -0.87 0.00 0.00 66.00 64.93 1om2 h PRO 67 Cb 1.07 -0.03 -0.04 0.00 0.13 0.00 0.00 31.00 32.13 1om2 h PRO 67 CO 0.98 0.54 0.09 0.28 -0.23 0.00 0.00 178.00 179.66 1om2 h VAL 68 N 0.32 0.88 -0.84 1.56 2.07 -1.97 -1.85 116.25 116.42 1om2 h VAL 68 Ca 0.05 -0.07 0.21 0.00 0.82 0.00 0.00 66.70 67.71 1om2 h VAL 68 Cb 0.54 0.65 -0.13 0.00 -1.52 0.00 0.00 31.29 30.84 1om2 h VAL 68 CO 0.04 0.04 0.26 0.15 0.02 0.00 0.00 177.57 178.08 1om2 h PHE 69 N 0.21 0.41 -0.39 1.57 3.04 -1.93 0.34 116.94 120.20 1om2 h PHE 69 Ca 0.15 0.05 0.04 0.00 3.98 0.00 0.00 57.97 62.18 1om2 h PHE 69 Cb 0.14 -0.05 -0.04 0.00 2.56 0.00 0.00 35.95 38.56 1om2 h PHE 69 CO -0.15 -0.12 0.15 0.37 -2.02 0.00 0.00 178.31 176.54 1om2 h GLN 70 N 0.29 0.32 0.00 1.11 4.15 -1.38 -0.95 115.11 118.64 1om2 h GLN 70 Ca 0.51 -0.02 -0.07 0.00 0.77 0.00 0.00 58.65 59.85 1om2 h GLN 70 Cb 0.96 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.57 1om2 h GLN 70 CO -0.57 0.21 -0.31 0.52 -1.93 0.00 0.00 178.83 176.75 1om2 h MET 71 N 0.33 0.00 -0.56 1.69 2.86 -0.46 -0.29 114.93 118.49 1om2 h MET 71 Ca 0.17 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.80 1om2 h MET 71 Cb 0.13 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.77 1om2 h MET 71 CO -0.16 0.31 0.27 1.25 1.06 0.00 0.00 176.91 179.64 1om2 h LEU 72 N 0.00 0.71 -0.88 1.22 5.85 0.79 0.24 115.31 123.24 1om2 h LEU 72 Ca -0.00 -0.06 -0.12 0.00 0.84 0.00 0.00 57.88 58.53 1om2 h LEU 72 Cb 0.72 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 1om2 h LEU 72 CO 0.04 0.60 -0.52 -0.07 -0.34 0.00 0.00 178.44 178.15 1om2 h LEU 73 N 0.79 0.11 -0.24 2.25 3.38 -0.08 -3.04 115.31 118.48 1om2 h LEU 73 Ca 0.20 -0.06 -0.18 0.00 0.09 0.00 0.00 57.88 57.94 1om2 h LEU 73 Cb 0.08 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 1om2 h LEU 73 CO -0.03 0.61 -0.84 0.71 0.09 0.00 0.00 178.44 178.99 1om2 h THR 74 N 0.08 1.56 0.00 0.22 1.35 -0.62 -3.22 112.91 112.28 1om2 h THR 74 Ca -0.00 -2.93 0.00 0.00 -0.55 0.00 0.00 66.41 62.93 1om2 h THR 74 Cb 0.95 2.60 0.00 0.00 -1.73 0.00 0.00 68.15 69.97 1om2 h THR 74 CO 0.07 0.82 0.00 0.11 -0.25 0.00 0.00 175.52 176.28 1om2 h LYS 75 N 0.00 0.00 0.40 4.72 1.79 -0.46 -3.33 116.57 119.70 1om2 h LYS 75 Ca -0.01 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 1om2 h LYS 75 Cb 1.53 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.19 1om2 h LYS 75 CO 0.11 0.00 -0.19 -0.07 -1.08 0.00 0.00 179.45 178.22 1om2 h LEU 76 N 0.00 -0.46-10.50 2.94 3.38 -1.55 -3.45 115.31 105.67 1om2 h LEU 76 Ca 0.00 0.02 -0.45 0.00 0.09 0.00 0.00 57.88 57.54 1om2 h LEU 76 Cb 0.62 0.12 0.15 0.00 0.09 0.00 0.00 40.66 41.64 1om2 h LEU 76 CO 0.00 -0.25 0.28 -2.16 0.09 0.00 0.00 178.44 176.39 1om2 s PRO 77 N -3.72 0.65 0.00 1.13 0.04 -1.25 -4.99 135.00 126.87 1om2 s PRO 77 Ca -0.08 0.18 0.00 0.00 0.04 0.00 0.00 61.00 61.14 1om2 s PRO 77 Cb 0.01 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 32.76 1om2 s PRO 77 CO 0.24 -2.51 0.00 2.41 0.04 0.00 0.00 177.00 177.18 1om2 n THR 78 N -3.96 0.00 0.07 1.26 -1.04 -1.26 -4.88 114.28 104.47 1om2 n THR 78 Ca 0.08 0.00 -0.13 0.00 -2.04 0.00 0.00 64.05 61.97 1om2 n THR 78 Cb 0.59 -0.06 -0.08 0.00 -1.82 0.00 0.00 70.33 68.96 1om2 n THR 78 CO 0.00 0.00 0.00 0.40 -0.64 0.00 0.00 175.07 174.83 1om2 h ILE 79 N 0.00 0.97 -0.46 12.58 5.03 -1.99 -1.77 117.51 131.87 1om2 h ILE 79 Ca 0.00 -0.14 0.09 0.00 -0.12 0.00 0.00 64.86 64.69 1om2 h ILE 79 Cb 0.00 1.06 -0.09 0.00 -3.03 0.00 0.00 36.82 34.76 1om2 h ILE 79 CO 0.00 0.03 -0.13 0.28 -0.68 0.00 0.00 178.15 177.65 1om2 h SER 80 N -0.16 -0.48 -0.76 1.72 0.02 -2.00 -0.03 113.55 111.86 1om2 h SER 80 Ca -0.01 0.14 0.08 0.00 -0.84 0.00 0.00 61.79 61.16 1om2 h SER 80 Cb 0.14 0.30 -0.07 0.00 0.14 0.00 0.00 62.40 62.91 1om2 h SER 80 CO 0.02 -0.17 0.42 -0.61 -1.14 0.00 0.00 176.83 175.35 1om2 h GLN 81 N -0.02 0.72 -0.70 3.45 -0.00 -1.85 -2.21 115.11 114.49 1om2 h GLN 81 Ca 0.22 -0.04 -0.07 0.00 -0.00 0.00 0.00 58.65 58.76 1om2 h GLN 81 Cb 0.36 -0.16 -0.03 0.00 0.00 0.00 0.00 27.48 27.65 1om2 h GLN 81 CO -0.48 0.48 0.18 -0.09 0.00 0.00 0.00 178.83 178.91 1om2 h ARG 82 N 0.74 1.11 0.01 1.69 2.43 -0.14 -0.78 114.38 119.44 1om2 h ARG 82 Ca 0.36 -0.25 -0.00 0.00 -0.81 0.00 0.00 59.98 59.27 1om2 h ARG 82 Cb 0.29 -0.15 0.00 0.00 -0.42 0.00 0.00 29.97 29.69 1om2 h ARG 82 CO -0.22 0.97 -0.00 0.82 -1.51 0.00 0.00 179.97 180.02 1om2 h ILE 83 N 1.05 1.08 -0.38 1.20 1.08 -0.67 -2.74 117.51 118.13 1om2 h ILE 83 Ca 0.22 -0.26 0.06 0.00 -0.39 0.00 0.00 64.86 64.49 1om2 h ILE 83 Cb 0.35 1.26 -0.05 0.00 -3.07 0.00 0.00 36.82 35.30 1om2 h ILE 83 CO -0.00 0.07 0.06 0.58 -0.69 0.00 0.00 178.15 178.16 1om2 h VAL 84 N -0.12 0.78 0.00 1.67 2.07 -1.32 -1.07 116.25 118.26 1om2 h VAL 84 Ca -0.00 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.46 1om2 h VAL 84 Cb 0.12 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 30.48 1om2 h VAL 84 CO 0.00 0.03 0.00 -1.20 0.02 0.00 0.00 177.57 176.42 1om2 n SER 85 N -5.12 4.41 -1.89 0.57 7.64 -0.31 -2.61 113.62 116.32 1om2 n SER 85 Ca 0.02 -2.19 -0.01 0.00 1.01 0.00 0.00 58.87 57.70 1om2 n SER 85 Cb 0.18 -0.90 0.05 0.00 -1.01 0.00 0.00 64.21 62.53 1om2 n SER 85 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1om2 n ALA 86 N 1.32 0.66 -1.20 -0.43 0.00 -0.42 -4.93 120.51 115.50 1om2 n ALA 86 Ca 0.00 -0.49 -0.35 0.00 0.00 0.00 0.00 53.44 52.60 1om2 n ALA 86 Cb 0.46 -0.60 -0.02 0.00 0.00 0.00 0.00 19.45 19.28 1om2 n ALA 86 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1om2 n GLN 87 N -0.68 2.88 0.00 0.00 7.27 -1.07 -1.43 117.38 124.34 1om2 n GLN 87 Ca -0.10 -2.02 0.00 0.00 0.07 0.00 0.00 57.00 54.95 1om2 n GLN 87 Cb 0.66 -2.80 0.00 0.00 2.41 0.00 0.00 30.24 30.52 1om2 n GLN 87 CO 0.00 0.00 0.00 0.43 0.07 0.00 0.00 177.06 177.56 1om2 n SER 88 N 4.58 0.00 -2.30 1.69 7.64 -1.26 -4.96 113.62 119.02 1om2 n SER 88 Ca 0.61 0.00 -0.34 0.00 1.01 0.00 0.00 58.87 60.16 1om2 n SER 88 Cb 0.25 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.52 1om2 n SER 88 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1om2 n LEU 89 N 0.00 7.36 -0.01 -3.43 4.77 -1.02 -4.65 117.00 120.03 1om2 n LEU 89 Ca 0.00 -4.36 -0.04 0.00 -0.03 0.00 0.00 56.01 51.58 1om2 n LEU 89 Cb 0.00 -0.90 -0.03 0.00 -2.33 0.00 0.00 43.42 40.16 1om2 n LEU 89 CO 0.00 1.56 0.12 1.23 -1.33 0.00 0.00 177.39 178.97 1om2 h GLY 90 N 2.03 -0.10 -3.31 -0.72 0.00 -1.58 -3.47 103.07 95.92 1om2 h GLY 90 Ca 0.58 0.04 -0.59 0.00 0.00 0.00 0.00 47.33 47.35 1om2 h GLY 90 CO 1.49 -0.04 -0.66 1.85 0.00 0.00 0.00 176.54 179.18 1om2 s GLU 91 N -2.07 2.36 -0.52 4.80 2.12 -1.26 -5.10 118.70 119.03 1om2 s GLU 91 Ca -0.05 -1.19 0.04 0.00 0.36 0.00 0.00 54.97 54.12 1om2 s GLU 91 Cb -0.00 -2.30 0.14 0.00 0.26 0.00 0.00 34.13 32.23 1om2 s GLU 91 CO 0.18 0.43 0.30 0.34 -0.54 0.00 0.00 175.26 175.97 1om2 s ASP 92 N -3.12 4.07 0.32 -1.70 2.15 -1.26 -5.07 116.67 112.05 1om2 s ASP 92 Ca 0.28 -3.05 -0.27 0.00 0.43 0.00 0.00 52.55 49.94 1om2 s ASP 92 Cb -0.09 -1.39 -0.09 0.00 -0.30 0.00 0.00 42.92 41.05 1om2 s ASP 92 CO 0.19 -0.21 1.04 1.51 -0.17 0.00 0.00 175.17 177.53 1om2 s ASP 93 N -0.29 7.14 0.07 -0.34 -4.77 -1.26 -4.93 116.67 112.30 1om2 s ASP 93 Ca 0.19 2.09 0.00 0.00 -3.30 0.00 0.00 52.55 51.54 1om2 s ASP 93 Cb -0.20 -2.60 0.00 0.00 -1.09 0.00 0.00 42.92 39.02 1om2 s ASP 93 CO -0.04 -0.22 0.00 0.52 0.70 0.00 0.00 175.17 176.13 1om2 n VAL 94 N 0.70 0.00 -0.24 2.11 0.31 -1.26 -5.29 118.33 114.66 1om2 n VAL 94 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 1om2 n VAL 94 Cb 0.47 -0.09 0.00 0.00 -0.91 0.00 0.00 33.84 33.31 1om2 n VAL 94 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89