#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4e s SER 2 N 0.00 0.61 0.46 1.61 0.15 -1.26 -5.15 113.70 110.12 1x4e s SER 2 Ca 0.00 -0.33 -0.21 0.00 0.70 0.00 0.00 55.95 56.12 1x4e s SER 2 Cb 0.00 0.99 -0.10 0.00 -1.71 0.00 0.00 66.02 65.20 1x4e s SER 2 CO 0.00 -0.35 1.00 -0.94 1.20 0.00 0.00 173.24 174.15 1x4e s SER 3 N 2.51 6.62 -0.06 5.45 1.04 -1.26 -5.02 113.70 122.99 1x4e s SER 3 Ca 0.10 1.82 -0.05 0.00 0.48 0.00 0.00 55.95 58.30 1x4e s SER 3 Cb -0.13 -2.55 -0.03 0.00 0.10 0.00 0.00 66.02 63.41 1x4e s SER 3 CO -0.28 -0.58 0.23 1.23 0.98 0.00 0.00 173.24 174.82 1x4e h GLY 4 N 1.73 -0.18 -0.40 7.32 0.00 -2.01 -3.50 103.07 106.04 1x4e h GLY 4 Ca -0.49 0.07 -0.10 0.00 0.00 0.00 0.00 47.33 46.80 1x4e h GLY 4 CO 0.60 -0.07 -0.10 -1.14 0.00 0.00 0.00 176.54 175.83 1x4e n SER 5 N -4.35 -0.13 0.00 0.19 3.41 -1.26 -5.05 113.62 106.43 1x4e n SER 5 Ca -0.02 -1.47 0.00 0.00 -0.26 0.00 0.00 58.87 57.12 1x4e n SER 5 Cb 0.07 0.35 0.00 0.00 -0.26 0.00 0.00 64.21 64.37 1x4e n SER 5 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1x4e n SER 6 N -2.71 0.00 -4.77 4.04 3.41 -1.26 -1.39 113.62 110.95 1x4e n SER 6 Ca 0.02 0.00 -0.38 0.00 -0.26 0.00 0.00 58.87 58.24 1x4e n SER 6 Cb 0.13 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.03 1x4e n SER 6 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1x4e s GLY 7 N 0.00 2.93 0.18 5.00 0.00 -1.26 -1.91 107.32 112.26 1x4e s GLY 7 Ca 0.00 0.71 0.11 0.00 0.00 0.00 0.00 44.72 45.54 1x4e s GLY 7 CO 0.00 1.22 -0.23 1.08 0.00 0.00 0.00 173.10 175.17 1x4e s LEU 8 N -1.86 2.42 -0.31 0.66 1.43 0.14 -2.87 118.68 118.30 1x4e s LEU 8 Ca 0.49 -0.85 -0.01 0.00 -1.03 0.00 0.00 54.13 52.73 1x4e s LEU 8 Cb -0.25 -1.10 0.10 0.00 0.03 0.00 0.00 46.19 44.97 1x4e s LEU 8 CO 0.32 0.09 0.11 -0.47 0.23 0.00 0.00 176.35 176.63 1x4e s TYR 9 N -1.67 1.61 -0.25 0.29 6.14 -0.21 -2.23 117.35 121.04 1x4e s TYR 9 Ca 0.19 -1.70 -0.10 0.00 0.64 0.00 0.00 57.07 56.10 1x4e s TYR 9 Cb -0.08 -1.66 -0.04 0.00 0.42 0.00 0.00 41.96 40.60 1x4e s TYR 9 CO 0.09 -0.87 0.14 0.42 0.64 0.00 0.00 175.55 175.96 1x4e s ILE 10 N 1.60 5.02 0.38 3.14 1.09 -0.25 -1.99 121.20 130.19 1x4e s ILE 10 Ca 0.10 0.07 0.07 0.00 -1.10 0.00 0.00 60.65 59.79 1x4e s ILE 10 Cb -0.17 -3.36 -0.00 0.00 -1.06 0.00 0.00 42.46 37.87 1x4e s ILE 10 CO -0.25 0.32 0.49 -0.13 -0.10 0.00 0.00 174.94 175.28 1x4e s ARG 11 N 1.38 2.91 -0.29 2.79 0.52 0.69 0.25 118.95 127.19 1x4e s ARG 11 Ca 0.06 -1.18 -0.01 0.00 -0.52 0.00 0.00 55.73 54.08 1x4e s ARG 11 Cb -0.15 -2.73 -0.01 0.00 0.52 0.00 0.00 34.95 32.58 1x4e s ARG 11 CO 0.06 -0.11 0.26 0.41 0.02 0.00 0.00 175.30 175.95 1x4e n GLY 12 N -1.71 -0.02 0.00 -3.53 0.00 0.41 -4.15 105.19 96.19 1x4e n GLY 12 Ca 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1x4e n GLY 12 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1x4e n LEU 13 N -1.77 0.00 -4.73 0.99 4.77 -0.68 -4.97 117.00 110.61 1x4e n LEU 13 Ca -0.01 0.00 -0.22 0.00 -0.03 0.00 0.00 56.01 55.74 1x4e n LEU 13 Cb 0.52 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.56 1x4e n LEU 13 CO 0.18 -0.07 -0.24 -1.10 -1.33 0.00 0.00 177.39 174.83 1x4e s GLN 14 N -0.50 2.58 0.32 3.23 -1.52 -1.26 -4.79 119.66 117.73 1x4e s GLN 14 Ca 0.00 -1.27 0.26 0.00 -1.95 0.00 0.00 55.36 52.40 1x4e s GLN 14 Cb 0.00 -2.34 1.08 0.00 -0.22 0.00 0.00 33.01 31.52 1x4e s GLN 14 CO 0.00 0.35 1.77 -1.00 -0.25 0.00 0.00 175.29 176.17 1x4e h PRO 15 N 1.67 0.00 -0.00 2.91 0.13 -1.79 -2.55 132.00 132.37 1x4e h PRO 15 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1x4e h PRO 15 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1x4e h PRO 15 CO 0.61 0.00 -0.64 0.41 -0.23 0.00 0.00 178.00 178.15 1x4e n GLY 16 N -0.02 -0.96 3.66 1.56 0.00 -1.26 -4.26 105.19 103.91 1x4e n GLY 16 Ca 0.02 -0.47 -0.54 0.00 0.00 0.00 0.00 46.02 45.03 1x4e n GLY 16 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1x4e n THR 17 N -1.25 0.22 -4.24 2.61 -1.04 -0.96 -4.96 114.28 104.66 1x4e n THR 17 Ca 0.06 -0.04 -0.25 0.00 -2.04 0.00 0.00 64.05 61.78 1x4e n THR 17 Cb 0.35 -1.19 -0.08 0.00 -1.82 0.00 0.00 70.33 67.58 1x4e n THR 17 CO 0.00 0.00 0.00 0.42 -0.64 0.00 0.00 175.07 174.85 1x4e s THR 18 N 2.39 2.23 0.08 12.58 -4.23 -1.26 -4.79 115.64 122.64 1x4e s THR 18 Ca 0.92 -1.76 -0.20 0.00 -1.18 0.00 0.00 61.69 59.47 1x4e s THR 18 Cb -0.95 -2.99 -0.06 0.00 1.34 0.00 0.00 72.50 69.83 1x4e s THR 18 CO 0.56 0.00 1.33 -2.24 -0.54 0.00 0.00 174.62 173.72 1x4e h ASP 19 N 1.50 -1.14 -0.44 3.99 2.03 -1.93 -2.02 116.42 118.41 1x4e h ASP 19 Ca -0.43 0.15 0.07 0.00 -0.73 0.00 0.00 57.03 56.09 1x4e h ASP 19 Cb 1.25 0.47 -0.09 0.00 -0.83 0.00 0.00 39.33 40.13 1x4e h ASP 19 CO 0.72 -0.23 -0.43 1.56 -1.03 0.00 0.00 179.24 179.83 1x4e h GLN 20 N -0.21 -0.30 -0.81 4.15 4.20 -1.97 0.87 115.11 121.04 1x4e h GLN 20 Ca 0.05 0.02 0.34 0.00 0.06 0.00 0.00 58.65 59.12 1x4e h GLN 20 Cb 0.34 0.07 -0.14 0.00 0.30 0.00 0.00 27.48 28.05 1x4e h GLN 20 CO -0.38 -0.20 0.44 -3.47 -0.67 0.00 0.00 178.83 174.55 1x4e n ASP 21 N -5.41 0.28 -0.12 1.46 -0.08 -0.78 0.22 116.55 112.11 1x4e n ASP 21 Ca -0.00 1.33 -0.09 0.00 -1.51 0.00 0.00 54.79 54.51 1x4e n ASP 21 Cb 0.35 -0.65 -0.01 0.00 2.34 0.00 0.00 41.12 43.15 1x4e n ASP 21 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 1x4e h LEU 22 N 0.00 0.51 -0.74 -2.67 3.38 -0.55 -2.48 115.31 112.76 1x4e h LEU 22 Ca 0.68 -0.16 0.11 0.00 0.09 0.00 0.00 57.88 58.61 1x4e h LEU 22 Cb 1.82 -0.13 -0.08 0.00 0.09 0.00 0.00 40.66 42.35 1x4e h LEU 22 CO -0.61 0.53 0.35 0.58 0.09 0.00 0.00 178.44 179.38 1x4e h VAL 23 N 0.46 0.78 0.00 1.22 2.07 0.28 0.27 116.25 121.33 1x4e h VAL 23 Ca 0.13 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1x4e h VAL 23 Cb 0.18 0.17 0.00 0.00 -1.52 0.00 0.00 31.29 30.12 1x4e h VAL 23 CO -0.01 0.10 0.00 0.11 0.02 0.00 0.00 177.57 177.79 1x4e h LYS 24 N 0.56 0.00 -0.07 1.57 1.57 -1.25 0.58 116.57 119.53 1x4e h LYS 24 Ca 0.38 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.14 1x4e h LYS 24 Cb 0.48 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.78 1x4e h LYS 24 CO -0.32 0.00 -0.07 1.25 -0.57 0.00 0.00 179.45 179.74 1x4e h LEU 25 N 0.00 0.09 -2.49 2.94 5.85 0.01 -3.29 115.31 118.42 1x4e h LEU 25 Ca 0.00 -0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.56 1x4e h LEU 25 Cb 0.46 -0.02 -0.26 0.00 0.37 0.00 0.00 40.66 41.21 1x4e h LEU 25 CO 0.00 0.18 -0.68 0.00 -0.34 0.00 0.00 178.44 177.60 1x4e h GLN 27 N 0.52 -0.93 0.00 0.00 4.15 0.09 -2.79 115.11 116.15 1x4e h GLN 27 Ca -0.36 0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.13 1x4e h GLN 27 Cb 1.65 0.21 0.00 0.00 0.21 0.00 0.00 27.48 29.55 1x4e h GLN 27 CO -0.07 -0.60 0.00 -0.35 -1.93 0.00 0.00 178.83 175.88 1x4e n PRO 28 N -5.44 0.49 -0.10 -2.39 -0.04 -1.26 -3.04 135.00 123.22 1x4e n PRO 28 Ca -0.13 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.14 1x4e n PRO 28 Cb 0.40 -1.36 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 1x4e n PRO 28 CO 0.00 0.00 0.00 1.88 -0.04 0.00 0.00 175.50 177.34 1x4e h TYR 29 N 0.00 0.00 -1.70 0.54 -1.99 -1.87 -3.51 116.97 108.44 1x4e h TYR 29 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1x4e h TYR 29 Cb 0.00 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.73 1x4e h TYR 29 CO 0.00 1.30 0.00 0.41 -0.00 0.00 0.00 178.16 179.87 1x4e n GLY 30 N 1.48 1.95 3.59 3.88 0.00 -1.17 -4.98 105.19 109.94 1x4e n GLY 30 Ca -0.26 -0.94 -0.43 0.00 0.00 0.00 0.00 46.02 44.39 1x4e n GLY 30 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1x4e s LYS 31 N -1.49 3.59 -0.22 1.61 2.20 -1.26 -4.72 119.74 119.46 1x4e s LYS 31 Ca 0.00 0.60 -0.20 0.00 -0.36 0.00 0.00 55.97 56.01 1x4e s LYS 31 Cb 0.00 -3.99 -0.03 0.00 -1.51 0.00 0.00 37.83 32.31 1x4e s LYS 31 CO 0.00 -1.56 0.58 0.42 -0.36 0.00 0.00 175.35 174.43 1x4e s ILE 32 N 5.02 5.05 -0.12 5.43 1.01 -1.26 -1.05 121.20 135.27 1x4e s ILE 32 Ca 0.51 1.07 -0.07 0.00 0.00 0.00 0.00 60.65 62.17 1x4e s ILE 32 Cb -0.09 -3.90 -0.05 0.00 0.01 0.00 0.00 42.46 38.43 1x4e s ILE 32 CO 0.30 0.11 0.08 0.58 0.00 0.00 0.00 174.94 176.01 1x4e h VAL 33 N 5.23 0.29 -2.70 2.92 2.07 -0.75 -3.46 116.25 119.85 1x4e h VAL 33 Ca -0.31 -1.24 -0.11 0.00 0.82 0.00 0.00 66.70 65.86 1x4e h VAL 33 Cb 1.14 0.57 -0.22 0.00 -1.52 0.00 0.00 31.29 31.26 1x4e h VAL 33 CO 0.76 0.10 -0.17 -0.55 0.02 0.00 0.00 177.57 177.72 1x4e s SER 34 N -5.74 -0.40 -0.01 0.57 0.15 -1.18 -5.02 113.70 102.07 1x4e s SER 34 Ca -0.07 0.61 0.05 0.00 0.70 0.00 0.00 55.95 57.24 1x4e s SER 34 Cb 0.00 0.67 -0.03 0.00 -1.71 0.00 0.00 66.02 64.95 1x4e s SER 34 CO 0.17 -0.31 -0.16 0.42 1.20 0.00 0.00 173.24 174.56 1x4e s THR 35 N -0.46 2.97 -0.17 6.45 -4.23 -1.26 -0.46 115.64 118.47 1x4e s THR 35 Ca -0.06 -0.93 -0.04 0.00 -1.18 0.00 0.00 61.69 59.48 1x4e s THR 35 Cb -0.03 -2.20 0.06 0.00 1.34 0.00 0.00 72.50 71.66 1x4e s THR 35 CO 0.03 0.47 0.07 -0.75 -0.54 0.00 0.00 174.62 173.90 1x4e s LYS 36 N -1.07 0.27 -0.08 3.99 2.47 -0.10 -4.98 119.74 120.24 1x4e s LYS 36 Ca 0.13 -0.19 -0.23 0.00 -1.56 0.00 0.00 55.97 54.12 1x4e s LYS 36 Cb -0.11 -1.88 -0.03 0.00 -1.46 0.00 0.00 37.83 34.35 1x4e s LYS 36 CO 0.03 -0.65 0.71 0.00 0.16 0.00 0.00 175.35 175.60 1x4e s ALA 37 N 2.04 3.36 -0.26 3.13 0.00 -1.26 0.14 121.76 128.92 1x4e s ALA 37 Ca 0.01 0.10 -0.29 0.00 0.00 0.00 0.00 51.96 51.78 1x4e s ALA 37 Cb -0.16 -2.98 -0.01 0.00 0.00 0.00 0.00 23.12 19.97 1x4e s ALA 37 CO -0.08 -0.18 1.34 0.42 0.00 0.00 0.00 175.76 177.26 1x4e s ILE 38 N 1.00 4.09 0.12 0.00 -1.09 -0.98 -4.91 121.20 119.43 1x4e s ILE 38 Ca 0.37 1.26 0.10 0.00 -2.23 0.00 0.00 60.65 60.14 1x4e s ILE 38 Cb -0.17 -4.05 -0.04 0.00 -1.58 0.00 0.00 42.46 36.62 1x4e s ILE 38 CO 0.17 -0.38 -0.24 -0.76 -1.23 0.00 0.00 174.94 172.50 1x4e s LEU 39 N 4.32 2.31 0.77 2.97 1.43 -1.26 -1.87 118.68 127.34 1x4e s LEU 39 Ca 0.58 -0.72 -0.11 0.00 -1.03 0.00 0.00 54.13 52.86 1x4e s LEU 39 Cb -0.19 -1.08 0.05 0.00 0.03 0.00 0.00 46.19 45.00 1x4e s LEU 39 CO 0.22 0.13 1.08 -0.62 0.23 0.00 0.00 176.35 177.40 1x4e s ASP 40 N -1.96 4.62 0.00 2.29 2.15 -1.26 -4.74 116.67 117.76 1x4e s ASP 40 Ca 0.11 1.73 0.24 0.00 0.43 0.00 0.00 52.55 55.06 1x4e s ASP 40 Cb -0.10 -2.47 0.34 0.00 -0.30 0.00 0.00 42.92 40.39 1x4e s ASP 40 CO 0.05 -1.94 1.30 1.17 -0.17 0.00 0.00 175.17 175.57 1x4e n LYS 41 N -3.46 0.26 -0.12 4.34 4.81 -1.26 -1.94 118.16 120.79 1x4e n LYS 41 Ca 0.08 -0.18 -0.26 0.00 -0.87 0.00 0.00 58.31 57.09 1x4e n LYS 41 Cb 0.53 -1.50 -0.11 0.00 0.02 0.00 0.00 35.03 33.98 1x4e n LYS 41 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 1x4e n THR 42 N -1.22 1.54 -0.06 3.15 -1.04 -1.26 -4.77 114.28 110.62 1x4e n THR 42 Ca 0.07 -0.39 -0.08 0.00 -2.04 0.00 0.00 64.05 61.61 1x4e n THR 42 Cb 0.35 -1.79 -0.07 0.00 -1.82 0.00 0.00 70.33 67.00 1x4e n THR 42 CO 0.00 0.00 0.00 0.35 -0.64 0.00 0.00 175.07 174.78 1x4e n THR 43 N -4.01 0.76 -2.11 12.58 -2.24 -1.26 -5.02 114.28 112.98 1x4e n THR 43 Ca -0.48 -0.35 -0.11 0.00 -2.27 0.00 0.00 64.05 60.83 1x4e n THR 43 Cb 0.89 -0.88 -0.01 0.00 -2.10 0.00 0.00 70.33 68.23 1x4e n THR 43 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1x4e n ASN 44 N -2.71 -3.78 -3.05 3.42 4.13 -0.82 -4.93 115.26 107.53 1x4e n ASN 44 Ca -0.21 0.02 -0.39 0.00 1.68 0.00 0.00 54.58 55.68 1x4e n ASN 44 Cb 0.79 -2.92 0.03 0.00 -1.54 0.00 0.00 39.78 36.14 1x4e n ASN 44 CO 0.00 0.00 0.00 0.29 0.28 0.00 0.00 177.26 177.83 1x4e n LYS 45 N -2.17 3.46 -3.03 3.52 5.02 -1.26 -4.65 118.16 119.06 1x4e n LYS 45 Ca -0.13 -3.92 -0.01 0.00 -2.02 0.00 0.00 58.31 52.23 1x4e n LYS 45 Cb 0.58 -2.31 -0.00 0.00 -0.02 0.00 0.00 35.03 33.27 1x4e n LYS 45 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1x4e h LYS 47 N 3.99 0.00 0.00 0.00 1.57 -1.67 -3.41 116.57 117.06 1x4e h LYS 47 Ca -0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1x4e h LYS 47 Cb 0.59 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.90 1x4e h LYS 47 CO 0.02 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.31 1x4e n GLY 48 N -1.81 0.91 3.27 3.86 0.00 -1.26 -4.94 105.19 105.23 1x4e n GLY 48 Ca 0.32 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.25 1x4e n GLY 48 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1x4e s TYR 49 N -0.91 0.48 0.01 1.61 2.02 -1.26 0.15 117.35 119.45 1x4e s TYR 49 Ca 0.00 -0.86 -0.10 0.00 -0.37 0.00 0.00 57.07 55.74 1x4e s TYR 49 Cb 0.00 -0.16 0.01 0.00 -0.40 0.00 0.00 41.96 41.41 1x4e s TYR 49 CO 0.00 -0.65 0.21 0.20 -1.57 0.00 0.00 175.55 173.74 1x4e s GLY 50 N -2.97 -0.02 0.04 0.71 0.00 0.14 -2.32 107.32 102.89 1x4e s GLY 50 Ca 0.17 -0.01 0.07 0.00 0.00 0.00 0.00 44.72 44.94 1x4e s GLY 50 CO -0.01 -0.18 -0.17 -0.12 0.00 0.00 0.00 173.10 172.62 1x4e s PHE 51 N -1.63 2.60 -0.16 1.90 2.19 0.38 -1.09 117.98 122.17 1x4e s PHE 51 Ca -0.12 -0.23 -0.04 0.00 0.33 0.00 0.00 56.93 56.86 1x4e s PHE 51 Cb -0.05 -1.48 0.08 0.00 -1.31 0.00 0.00 43.02 40.26 1x4e s PHE 51 CO 0.01 0.27 0.27 0.08 1.83 0.00 0.00 175.22 177.68 1x4e s VAL 52 N -0.93 -0.42 -0.10 3.12 1.01 -0.95 -0.92 120.40 121.21 1x4e s VAL 52 Ca 0.15 0.14 -0.06 0.00 0.00 0.00 0.00 61.98 62.21 1x4e s VAL 52 Cb -0.11 -0.55 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 1x4e s VAL 52 CO 0.06 0.01 0.14 -1.81 0.00 0.00 0.00 175.10 173.49 1x4e s ASP 53 N 2.41 6.30 0.31 3.32 1.01 0.40 0.27 116.67 130.70 1x4e s ASP 53 Ca 0.04 0.43 0.10 0.00 0.71 0.00 0.00 52.55 53.82 1x4e s ASP 53 Cb -0.13 -2.01 -0.05 0.00 1.01 0.00 0.00 42.92 41.73 1x4e s ASP 53 CO -0.10 0.38 -0.05 -0.36 0.21 0.00 0.00 175.17 175.25 1x4e s PHE 54 N -1.07 2.50 -1.50 4.23 0.40 -0.80 -0.07 117.98 121.66 1x4e s PHE 54 Ca 0.17 -0.38 0.11 0.00 -0.60 0.00 0.00 56.93 56.22 1x4e s PHE 54 Cb -0.12 -1.31 0.55 0.00 0.51 0.00 0.00 43.02 42.65 1x4e s PHE 54 CO 0.06 0.57 1.22 -0.40 0.70 0.00 0.00 175.22 177.37 1x4e n ASP 55 N -0.85 0.00 -3.52 1.36 5.75 -0.22 -4.65 116.55 114.42 1x4e n ASP 55 Ca -0.05 0.07 -0.08 0.00 -0.01 0.00 0.00 54.79 54.72 1x4e n ASP 55 Cb 0.61 -0.25 -0.03 0.00 -1.03 0.00 0.00 41.12 40.43 1x4e n ASP 55 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 1x4e s SER 56 N -2.50 -0.34 0.06 -1.12 0.01 -1.26 -5.06 113.70 103.49 1x4e s SER 56 Ca 0.11 0.07 -0.18 0.00 1.31 0.00 0.00 55.95 57.25 1x4e s SER 56 Cb 0.07 0.35 -0.12 0.00 0.21 0.00 0.00 66.02 66.53 1x4e s SER 56 CO 0.16 -0.53 1.37 1.55 0.41 0.00 0.00 173.24 176.20 1x4e h PRO 57 N 2.09 0.49 -0.45 12.44 0.13 -1.52 -2.86 132.00 142.32 1x4e h PRO 57 Ca -0.20 -0.26 0.13 0.00 -0.87 0.00 0.00 66.00 64.80 1x4e h PRO 57 Cb 1.22 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 32.34 1x4e h PRO 57 CO 0.30 0.83 0.50 0.66 -0.23 0.00 0.00 178.00 180.06 1x4e h SER 58 N 0.16 0.00 0.11 1.44 4.64 -1.97 -0.05 113.55 117.88 1x4e h SER 58 Ca 0.03 0.00 -0.24 0.00 -0.47 0.00 0.00 61.79 61.11 1x4e h SER 58 Cb 0.74 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.83 1x4e h SER 58 CO 0.05 0.00 -1.19 0.00 -0.87 0.00 0.00 176.83 174.82 1x4e h ALA 59 N 1.42 0.11 -0.90 5.18 0.00 -1.93 -3.32 119.26 119.83 1x4e h ALA 59 Ca 0.21 -0.97 0.05 0.00 0.00 0.00 0.00 54.91 54.20 1x4e h ALA 59 Cb 1.21 0.38 -0.05 0.00 0.00 0.00 0.00 17.79 19.32 1x4e h ALA 59 CO -0.00 0.67 0.59 0.00 0.00 0.00 0.00 179.25 180.50 1x4e h ALA 60 N -0.04 1.47 -0.21 0.00 0.00 -0.84 -2.47 119.26 117.17 1x4e h ALA 60 Ca -0.25 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.65 1x4e h ALA 60 Cb 1.67 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 19.14 1x4e h ALA 60 CO 0.06 0.42 0.04 1.96 0.00 0.00 0.00 179.25 181.73 1x4e h GLN 61 N 1.07 0.12 -1.44 0.00 4.20 -1.36 -1.81 115.11 115.89 1x4e h GLN 61 Ca 0.37 -0.01 0.45 0.00 0.06 0.00 0.00 58.65 59.53 1x4e h GLN 61 Cb 0.10 -0.03 -0.11 0.00 0.30 0.00 0.00 27.48 27.74 1x4e h GLN 61 CO -0.12 0.08 0.96 -0.22 -0.67 0.00 0.00 178.83 178.85 1x4e h LYS 62 N 0.12 0.06 0.03 1.46 3.64 -1.53 0.38 116.57 120.73 1x4e h LYS 62 Ca 0.09 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.47 1x4e h LYS 62 Cb 0.09 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 1x4e h LYS 62 CO -0.12 0.04 -0.01 0.00 -2.27 0.00 0.00 179.45 177.08 1x4e h ALA 63 N 1.47 -0.04 -0.96 5.00 0.00 -1.40 -2.87 119.26 120.45 1x4e h ALA 63 Ca 0.83 -0.34 0.07 0.00 0.00 0.00 0.00 54.91 55.47 1x4e h ALA 63 Cb 2.78 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 20.52 1x4e h ALA 63 CO -0.31 -0.15 0.61 0.28 0.00 0.00 0.00 179.25 179.68 1x4e h VAL 64 N -0.78 1.06 -0.33 0.00 2.07 -0.22 0.57 116.25 118.62 1x4e h VAL 64 Ca -0.00 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.13 1x4e h VAL 64 Cb 0.69 -0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1x4e h VAL 64 CO 0.01 0.20 0.17 0.74 0.02 0.00 0.00 177.57 178.70 1x4e h THR 65 N 1.10 1.15 0.09 2.57 2.02 -0.86 -2.03 112.91 116.97 1x4e h THR 65 Ca 0.42 -0.43 -0.00 0.00 0.77 0.00 0.00 66.41 67.17 1x4e h THR 65 Cb 0.20 0.83 0.00 0.00 -1.74 0.00 0.00 68.15 67.44 1x4e h THR 65 CO -0.18 0.16 -0.05 0.00 0.37 0.00 0.00 175.52 175.82 1x4e h ALA 66 N 1.02 -0.23 -0.90 6.16 0.00 -1.17 -3.23 119.26 120.91 1x4e h ALA 66 Ca 0.11 -0.03 0.31 0.00 0.00 0.00 0.00 54.91 55.31 1x4e h ALA 66 Cb 0.10 0.05 -0.16 0.00 0.00 0.00 0.00 17.79 17.78 1x4e h ALA 66 CO -0.02 -0.22 0.24 1.28 0.00 0.00 0.00 179.25 180.53 1x4e n LEU 67 N -3.37 0.10 -0.05 0.00 4.77 0.19 0.12 117.00 118.75 1x4e n LEU 67 Ca -0.02 1.50 -0.08 0.00 -0.03 0.00 0.00 56.01 57.39 1x4e n LEU 67 Cb 0.05 -0.64 -0.02 0.00 -2.33 0.00 0.00 43.42 40.49 1x4e n LEU 67 CO 0.04 -1.60 0.85 0.11 -1.33 0.00 0.00 177.39 175.45 1x4e h LYS 68 N 0.00 0.05 0.00 3.23 1.57 -1.47 -0.63 116.57 119.31 1x4e h LYS 68 Ca 0.65 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.41 1x4e h LYS 68 Cb 1.55 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.84 1x4e h LYS 68 CO -0.77 0.03 -0.06 0.00 -0.57 0.00 0.00 179.45 178.08 1x4e h ALA 69 N 1.21 1.47 0.00 3.86 0.00 0.88 -1.48 119.26 125.20 1x4e h ALA 69 Ca 0.11 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.86 1x4e h ALA 69 Cb 0.15 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1x4e h ALA 69 CO -0.21 0.08 -0.51 1.03 0.00 0.00 0.00 179.25 179.64 1x4e h SER 70 N 0.00 0.00 0.00 0.00 0.87 -0.30 -3.47 113.55 110.65 1x4e h SER 70 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1x4e h SER 70 Cb 0.16 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1x4e h SER 70 CO 0.01 0.51 0.00 0.61 -0.53 0.00 0.00 176.83 177.43 1x4e n GLY 71 N 0.05 1.91 3.23 5.77 0.00 -0.56 -5.11 105.19 110.49 1x4e n GLY 71 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 1x4e n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x4e s VAL 72 N -2.00 1.86 -0.58 1.61 0.11 -1.12 -5.06 120.40 115.22 1x4e s VAL 72 Ca 0.00 -0.97 -0.26 0.00 -2.93 0.00 0.00 61.98 57.82 1x4e s VAL 72 Cb 0.00 -1.57 -0.04 0.00 -1.53 0.00 0.00 36.38 33.24 1x4e s VAL 72 CO 0.00 0.52 2.04 -1.10 -3.33 0.00 0.00 175.10 173.23 1x4e s GLN 73 N -0.17 2.45 -0.16 1.54 -0.21 -1.26 -4.10 119.66 117.76 1x4e s GLN 73 Ca -0.02 0.84 -0.00 0.00 0.02 0.00 0.00 55.36 56.20 1x4e s GLN 73 Cb -0.12 -4.46 0.04 0.00 1.00 0.00 0.00 33.01 29.46 1x4e s GLN 73 CO 0.03 -2.93 -0.06 0.00 -2.12 0.00 0.00 175.29 170.20 1x4e s ALA 74 N 10.12 1.48 0.29 6.09 0.00 -1.26 -0.22 121.76 138.25 1x4e s ALA 74 Ca 0.77 -0.79 0.09 0.00 0.00 0.00 0.00 51.96 52.03 1x4e s ALA 74 Cb -0.14 -1.08 -0.06 0.00 0.00 0.00 0.00 23.12 21.84 1x4e s ALA 74 CO 0.22 -0.70 -0.12 1.14 0.00 0.00 0.00 175.76 176.29 1x4e s GLN 75 N 1.64 1.63 -1.15 0.00 -2.07 -0.84 -4.81 119.66 114.05 1x4e s GLN 75 Ca 0.02 -1.80 -0.08 0.00 -1.82 0.00 0.00 55.36 51.68 1x4e s GLN 75 Cb -0.15 -1.49 -0.09 0.00 -1.09 0.00 0.00 33.01 30.20 1x4e s GLN 75 CO -0.08 0.17 2.61 -1.33 -1.32 0.00 0.00 175.29 175.34 1x4e n MET 76 N -0.62 2.79 -2.43 9.60 2.81 -1.26 -1.04 117.12 126.96 1x4e n MET 76 Ca -0.06 -1.73 -0.02 0.00 -1.81 0.00 0.00 57.70 54.08 1x4e n MET 76 Cb 0.62 -2.55 0.00 0.00 -0.71 0.00 0.00 33.22 30.58 1x4e n MET 76 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1x4e n ALA 77 N 3.73 -1.72 -3.61 3.04 0.00 -1.14 -4.86 120.51 115.95 1x4e n ALA 77 Ca 0.59 0.02 -0.04 0.00 0.00 0.00 0.00 53.44 54.01 1x4e n ALA 77 Cb 0.24 -0.45 -0.03 0.00 0.00 0.00 0.00 19.45 19.21 1x4e n ALA 77 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1x4e s LYS 78 N -0.79 0.24 -0.99 0.00 2.47 -1.26 -4.98 119.74 114.43 1x4e s LYS 78 Ca 0.02 -0.01 -0.24 0.00 -1.56 0.00 0.00 55.97 54.18 1x4e s LYS 78 Cb -0.00 0.11 -0.06 0.00 -1.46 0.00 0.00 37.83 36.42 1x4e s LYS 78 CO 0.05 -0.09 1.94 -1.14 0.16 0.00 0.00 175.35 176.27 1x4e s GLN 79 N -1.62 2.54 1.35 4.03 2.00 -1.26 -4.95 119.66 121.75 1x4e s GLN 79 Ca 0.07 -0.57 -0.21 0.00 -2.00 0.00 0.00 55.36 52.65 1x4e s GLN 79 Cb -0.01 -5.12 0.33 0.00 0.80 0.00 0.00 33.01 29.01 1x4e s GLN 79 CO -0.05 -3.57 0.75 -1.13 -0.50 0.00 0.00 175.29 170.80 1x4e n SER 80 N 14.10 -3.85 0.00 6.67 3.41 -1.26 -4.81 113.62 127.88 1x4e n SER 80 Ca 0.42 -0.74 0.00 0.00 -0.26 0.00 0.00 58.87 58.29 1x4e n SER 80 Cb 0.47 -0.95 0.00 0.00 -0.26 0.00 0.00 64.21 63.47 1x4e n SER 80 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x4e n GLY 81 N 2.02 0.62 0.00 5.00 0.00 -1.26 -4.72 105.19 106.85 1x4e n GLY 81 Ca 0.12 -2.10 0.06 0.00 0.00 0.00 0.00 46.02 44.09 1x4e n GLY 81 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x4e n PRO 82 N 0.00 0.49 -1.55 1.61 -0.04 -1.26 -4.97 135.00 129.28 1x4e n PRO 82 Ca 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.49 1x4e n PRO 82 Cb 0.00 -1.36 -0.02 0.00 -0.04 0.00 0.00 33.50 32.08 1x4e n PRO 82 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1x4e n SER 83 N -0.86 -8.37 -3.09 3.54 7.64 -1.26 -5.03 113.62 106.19 1x4e n SER 83 Ca 0.08 1.81 0.04 0.00 1.01 0.00 0.00 58.87 61.82 1x4e n SER 83 Cb 0.04 -5.07 -0.00 0.00 -1.01 0.00 0.00 64.21 58.17 1x4e n SER 83 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1x4e s SER 84 N -5.74 -0.82 0.00 6.43 0.15 -1.26 -5.22 113.70 107.24 1x4e s SER 84 Ca 0.00 -0.03 0.00 0.00 0.70 0.00 0.00 55.95 56.62 1x4e s SER 84 Cb 0.00 1.39 0.00 0.00 -1.71 0.00 0.00 66.02 65.70 1x4e s SER 84 CO 0.00 -0.14 0.02 0.61 1.20 0.00 0.00 173.24 174.93