#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4e n SER 2 N 0.00 -0.06 -3.65 1.61 3.41 -1.26 -5.10 113.62 108.56 1x4e n SER 2 Ca 0.00 -2.05 -0.09 0.00 -0.26 0.00 0.00 58.87 56.46 1x4e n SER 2 Cb 0.00 0.07 -0.03 0.00 -0.26 0.00 0.00 64.21 64.00 1x4e n SER 2 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1x4e s SER 3 N -1.85 0.03 0.24 4.04 0.15 -1.26 -5.19 113.70 109.86 1x4e s SER 3 Ca 0.16 -0.97 -0.16 0.00 0.70 0.00 0.00 55.95 55.69 1x4e s SER 3 Cb 0.27 0.68 0.01 0.00 -1.71 0.00 0.00 66.02 65.27 1x4e s SER 3 CO -0.08 -1.32 0.54 -0.83 1.20 0.00 0.00 173.24 172.75 1x4e s GLY 4 N -3.03 0.25 0.33 9.45 0.00 -1.26 -5.18 107.32 107.87 1x4e s GLY 4 Ca 0.19 -0.61 0.05 0.00 0.00 0.00 0.00 44.72 44.35 1x4e s GLY 4 CO 0.11 -0.42 0.03 -0.45 0.00 0.00 0.00 173.10 172.37 1x4e s SER 5 N -2.96 2.60 0.00 1.64 0.15 -1.26 -4.81 113.70 109.06 1x4e s SER 5 Ca 0.17 -1.35 0.22 0.00 0.70 0.00 0.00 55.95 55.69 1x4e s SER 5 Cb -0.02 -0.13 -0.11 0.00 -1.71 0.00 0.00 66.02 64.04 1x4e s SER 5 CO 0.06 -0.55 0.99 -1.54 1.20 0.00 0.00 173.24 173.40 1x4e n SER 6 N -0.70 1.18 -4.70 5.45 3.41 -1.26 -4.28 113.62 112.72 1x4e n SER 6 Ca -0.03 -1.06 -0.42 0.00 -0.26 0.00 0.00 58.87 57.10 1x4e n SER 6 Cb 0.66 0.82 -0.03 0.00 -0.26 0.00 0.00 64.21 65.40 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 -2.88 2.70 0.24 5.00 0.00 -1.26 -0.52 107.32 110.60 1x4e s GLY 7 Ca 0.11 0.47 0.09 0.00 0.00 0.00 0.00 44.72 45.39 1x4e s GLY 7 CO 0.79 1.76 -0.05 1.08 0.00 0.00 0.00 173.10 176.68 1x4e s LEU 8 N 1.38 3.08 -0.27 0.66 1.43 0.11 -2.99 118.68 122.07 1x4e s LEU 8 Ca 0.50 -0.65 -0.04 0.00 -1.03 0.00 0.00 54.13 52.91 1x4e s LEU 8 Cb -0.20 -1.65 0.10 0.00 0.03 0.00 0.00 46.19 44.46 1x4e s LEU 8 CO 0.24 0.04 0.13 -0.47 0.23 0.00 0.00 176.35 176.52 1x4e s TYR 9 N -2.14 0.26 -0.26 0.29 6.14 0.71 -2.03 117.35 120.33 1x4e s TYR 9 Ca 0.29 -0.76 -0.10 0.00 0.64 0.00 0.00 57.07 57.14 1x4e s TYR 9 Cb -0.07 -0.85 -0.05 0.00 0.42 0.00 0.00 41.96 41.42 1x4e s TYR 9 CO 0.18 -0.79 0.15 0.42 0.64 0.00 0.00 175.55 176.14 1x4e s ILE 10 N 2.12 5.09 0.39 3.14 1.09 -0.22 -2.18 121.20 130.63 1x4e s ILE 10 Ca 0.08 0.09 0.07 0.00 -1.10 0.00 0.00 60.65 59.80 1x4e s ILE 10 Cb -0.16 -3.39 0.00 0.00 -1.06 0.00 0.00 42.46 37.85 1x4e s ILE 10 CO -0.33 0.31 0.53 -0.13 -0.10 0.00 0.00 174.94 175.21 1x4e s ARG 11 N 1.43 2.92 -0.45 2.79 0.52 0.17 -0.02 118.95 126.31 1x4e s ARG 11 Ca 0.07 -1.17 -0.01 0.00 -0.52 0.00 0.00 55.73 54.10 1x4e s ARG 11 Cb -0.15 -2.77 -0.01 0.00 0.52 0.00 0.00 34.95 32.55 1x4e s ARG 11 CO 0.07 -0.15 0.38 0.41 0.02 0.00 0.00 175.30 176.03 1x4e n GLY 12 N -1.76 0.12 0.00 -3.53 0.00 0.26 -4.22 105.19 96.06 1x4e n GLY 12 Ca 0.05 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.20 0.00 -4.74 0.99 4.77 -0.63 -5.00 117.00 110.18 1x4e n LEU 13 Ca -0.09 0.00 -0.22 0.00 -0.03 0.00 0.00 56.01 55.67 1x4e n LEU 13 Cb 0.56 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.59 1x4e n LEU 13 CO 0.23 -0.20 -0.23 -1.10 -1.33 0.00 0.00 177.39 174.76 1x4e s GLN 14 N 0.48 2.62 0.41 3.23 -1.52 -1.26 -4.80 119.66 118.81 1x4e s GLN 14 Ca 0.00 -1.25 0.29 0.00 -1.95 0.00 0.00 55.36 52.45 1x4e s GLN 14 Cb 0.00 -2.37 1.20 0.00 -0.22 0.00 0.00 33.01 31.62 1x4e s GLN 14 CO 0.00 0.36 1.85 -1.00 -0.25 0.00 0.00 175.29 176.25 1x4e h PRO 15 N 1.65 0.00 -0.26 2.91 0.13 -1.79 -2.52 132.00 132.13 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 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1x4e h PRO 15 CO 0.61 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.79 1x4e n GLY 16 N -0.02 1.19 3.70 1.56 0.00 -1.26 -4.28 105.19 106.08 1x4e n GLY 16 Ca 0.01 -0.65 -0.42 0.00 0.00 0.00 0.00 46.02 44.96 1x4e n GLY 16 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1x4e s THR 17 N -1.68 2.70 0.36 2.61 2.01 -0.95 -5.00 115.64 115.69 1x4e s THR 17 Ca 0.35 0.30 0.07 0.00 0.31 0.00 0.00 61.69 62.72 1x4e s THR 17 Cb 0.21 -3.19 -0.07 0.00 0.01 0.00 0.00 72.50 69.46 1x4e s THR 17 CO 0.30 0.01 -0.00 0.42 -0.69 0.00 0.00 174.62 174.66 1x4e s THR 18 N 2.23 1.78 0.14 -0.82 -4.23 -1.26 -4.84 115.64 108.64 1x4e s THR 18 Ca 0.75 -2.05 -0.28 0.00 -1.18 0.00 0.00 61.69 58.94 1x4e s THR 18 Cb -0.43 -2.82 -0.06 0.00 1.34 0.00 0.00 72.50 70.52 1x4e s THR 18 CO 0.33 -0.07 1.48 -0.67 -0.54 0.00 0.00 174.62 175.15 1x4e n ASP 19 N -0.82 -0.96 -0.07 3.99 -0.08 -1.26 -0.62 116.55 116.73 1x4e n ASP 19 Ca -0.04 1.70 -0.07 0.00 -1.51 0.00 0.00 54.79 54.86 1x4e n ASP 19 Cb 0.66 -0.25 -0.01 0.00 2.34 0.00 0.00 41.12 43.85 1x4e n ASP 19 CO 0.00 0.00 0.00 1.56 0.12 0.00 0.00 177.20 178.88 1x4e h GLN 20 N 0.00 -0.19 -1.12 -0.67 4.20 -1.96 -0.16 115.11 115.20 1x4e h GLN 20 Ca 0.14 0.01 0.37 0.00 0.06 0.00 0.00 58.65 59.24 1x4e h GLN 20 Cb 0.37 0.04 -0.14 0.00 0.30 0.00 0.00 27.48 28.06 1x4e h GLN 20 CO -0.85 -0.13 0.68 0.22 -0.67 0.00 0.00 178.83 178.08 1x4e h ASP 21 N -0.20 0.38 -0.03 1.46 1.82 -1.26 1.19 116.42 119.79 1x4e h ASP 21 Ca 0.15 0.17 -0.12 0.00 -0.39 0.00 0.00 57.03 56.84 1x4e h ASP 21 Cb 0.44 0.14 -0.01 0.00 0.68 0.00 0.00 39.33 40.57 1x4e h ASP 21 CO -0.41 -0.17 -0.36 -0.07 -1.61 0.00 0.00 179.24 176.63 1x4e h LEU 22 N 0.20 0.54 -0.57 2.28 3.38 -0.24 -2.90 115.31 118.01 1x4e h LEU 22 Ca 0.77 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 58.52 1x4e h LEU 22 Cb 2.06 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 42.63 1x4e h LEU 22 CO -0.52 0.86 0.37 0.58 0.09 0.00 0.00 178.44 179.81 1x4e h VAL 23 N 0.44 1.12 0.00 1.22 2.07 0.17 -1.39 116.25 119.88 1x4e h VAL 23 Ca 0.05 -0.25 -0.02 0.00 0.82 0.00 0.00 66.70 67.30 1x4e h VAL 23 Cb 0.83 0.31 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1x4e h VAL 23 CO 0.07 0.14 -0.08 0.11 0.02 0.00 0.00 177.57 177.83 1x4e h LYS 24 N 0.74 0.00 -0.92 1.57 1.57 -1.38 0.61 116.57 118.76 1x4e h LYS 24 Ca 0.22 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 59.05 1x4e h LYS 24 Cb -0.05 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.20 1x4e h LYS 24 CO -0.06 0.08 0.59 1.25 -0.57 0.00 0.00 179.45 180.73 1x4e h LEU 25 N 0.00 0.95 -3.48 2.94 5.85 -1.04 -3.27 115.31 117.26 1x4e h LEU 25 Ca -0.00 0.01 -0.19 0.00 0.84 0.00 0.00 57.88 58.53 1x4e h LEU 25 Cb 0.51 -0.20 -0.39 0.00 0.37 0.00 0.00 40.66 40.95 1x4e h LEU 25 CO 0.01 0.62 -1.04 0.00 -0.34 0.00 0.00 178.44 177.69 1x4e h GLN 27 N 1.31 -0.77 0.00 0.00 4.15 0.17 -2.95 115.11 117.01 1x4e h GLN 27 Ca -0.22 0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.26 1x4e h GLN 27 Cb 1.77 0.18 0.00 0.00 0.21 0.00 0.00 27.48 29.63 1x4e h GLN 27 CO 0.11 -0.47 0.00 -0.35 -1.93 0.00 0.00 178.83 176.19 1x4e n PRO 28 N -5.34 0.49 0.01 -2.39 -0.04 -1.26 -2.55 135.00 123.93 1x4e n PRO 28 Ca -0.11 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.19 1x4e n PRO 28 Cb 0.34 -1.39 -0.14 0.00 -0.04 0.00 0.00 33.50 32.28 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 0.32 -0.54 0.54 -1.99 -1.89 -3.50 116.97 109.91 1x4e h TYR 29 Ca 0.00 -0.23 0.00 0.00 2.00 0.00 0.00 58.73 60.50 1x4e h TYR 29 Cb 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 36.73 38.72 1x4e h TYR 29 CO 0.00 1.42 0.00 0.41 -0.00 0.00 0.00 178.16 179.99 1x4e n GLY 30 N 1.76 0.54 3.67 3.88 0.00 -1.06 -4.93 105.19 109.05 1x4e n GLY 30 Ca -0.23 -0.70 -0.43 0.00 0.00 0.00 0.00 46.02 44.66 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 -0.61 4.29 -0.35 1.61 2.20 -1.26 -4.71 119.74 120.90 1x4e s LYS 31 Ca 0.00 1.46 -0.10 0.00 -0.36 0.00 0.00 55.97 56.97 1x4e s LYS 31 Cb 0.00 -3.65 0.02 0.00 -1.51 0.00 0.00 37.83 32.70 1x4e s LYS 31 CO 0.00 -0.58 0.17 0.42 -0.36 0.00 0.00 175.35 175.00 1x4e s ILE 32 N 2.99 4.40 -0.00 5.43 1.01 -1.26 -2.00 121.20 131.78 1x4e s ILE 32 Ca 0.48 -0.82 -0.21 0.00 0.00 0.00 0.00 60.65 60.11 1x4e s ILE 32 Cb -0.18 -3.41 -0.11 0.00 0.01 0.00 0.00 42.46 38.77 1x4e s ILE 32 CO 0.11 -0.15 0.93 0.58 0.00 0.00 0.00 174.94 176.41 1x4e h VAL 33 N 5.89 0.00 -2.31 2.92 2.07 -1.13 -3.47 116.25 120.21 1x4e h VAL 33 Ca -0.27 -0.33 -0.07 0.00 0.82 0.00 0.00 66.70 66.84 1x4e h VAL 33 Cb 1.11 0.00 -0.22 0.00 -1.52 0.00 0.00 31.29 30.66 1x4e h VAL 33 CO 0.64 0.00 -0.01 -0.44 0.02 0.00 0.00 177.57 177.79 1x4e s SER 34 N -4.31 -0.59 0.04 0.57 0.01 -1.17 -5.05 113.70 103.19 1x4e s SER 34 Ca -0.11 1.04 0.02 0.00 1.31 0.00 0.00 55.95 58.22 1x4e s SER 34 Cb 0.01 1.04 -0.04 0.00 0.21 0.00 0.00 66.02 67.25 1x4e s SER 34 CO 0.33 -0.29 0.02 0.42 0.41 0.00 0.00 173.24 174.13 1x4e s THR 35 N -0.04 4.25 -0.29 1.44 -4.23 -1.26 -2.00 115.64 113.52 1x4e s THR 35 Ca -0.03 -0.72 -0.04 0.00 -1.18 0.00 0.00 61.69 59.73 1x4e s THR 35 Cb -0.04 -2.97 0.10 0.00 1.34 0.00 0.00 72.50 70.94 1x4e s THR 35 CO 0.02 0.26 0.13 -0.75 -0.54 0.00 0.00 174.62 173.74 1x4e s LYS 36 N -1.94 0.22 -0.09 3.99 2.47 0.41 -4.91 119.74 119.90 1x4e s LYS 36 Ca 0.23 -0.56 -0.30 0.00 -1.56 0.00 0.00 55.97 53.79 1x4e s LYS 36 Cb -0.12 -1.23 -0.02 0.00 -1.46 0.00 0.00 37.83 35.00 1x4e s LYS 36 CO 0.15 -1.01 1.07 0.00 0.16 0.00 0.00 175.35 175.72 1x4e s ALA 37 N 2.07 3.44 -0.11 3.13 0.00 -1.26 0.00 121.76 129.03 1x4e s ALA 37 Ca 0.09 0.45 -0.29 0.00 0.00 0.00 0.00 51.96 52.21 1x4e s ALA 37 Cb -0.16 -3.47 -0.04 0.00 0.00 0.00 0.00 23.12 19.45 1x4e s ALA 37 CO -0.36 -0.67 1.54 0.42 0.00 0.00 0.00 175.76 176.69 1x4e s ILE 38 N 2.12 3.79 0.26 0.00 -1.09 -0.16 -4.91 121.20 121.20 1x4e s ILE 38 Ca 0.51 0.95 0.11 0.00 -2.23 0.00 0.00 60.65 59.98 1x4e s ILE 38 Cb -0.20 -3.64 -0.05 0.00 -1.58 0.00 0.00 42.46 36.99 1x4e s ILE 38 CO 0.19 -0.12 -0.11 -0.76 -1.23 0.00 0.00 174.94 172.92 1x4e s LEU 39 N 4.05 2.89 0.75 2.97 1.43 -1.26 -2.31 118.68 127.20 1x4e s LEU 39 Ca 0.68 -0.80 -0.11 0.00 -1.03 0.00 0.00 54.13 52.87 1x4e s LEU 39 Cb -0.29 -1.44 0.04 0.00 0.03 0.00 0.00 46.19 44.54 1x4e s LEU 39 CO 0.25 0.04 1.09 -1.81 0.23 0.00 0.00 176.35 176.15 1x4e s ASP 40 N -3.45 4.92 -0.04 2.29 1.01 -1.26 -4.67 116.67 115.46 1x4e s ASP 40 Ca 0.29 1.30 -0.10 0.00 0.71 0.00 0.00 52.55 54.76 1x4e s ASP 40 Cb -0.06 -2.08 -0.30 0.00 1.01 0.00 0.00 42.92 41.48 1x4e s ASP 40 CO 0.17 -1.70 0.68 0.50 0.21 0.00 0.00 175.17 175.03 1x4e h LYS 41 N -0.90 0.38 0.00 8.23 3.64 -2.00 -2.97 116.57 122.94 1x4e h LYS 41 Ca -0.46 -0.64 0.00 0.00 -1.27 0.00 0.00 60.65 58.28 1x4e h LYS 41 Cb 1.25 0.24 0.00 0.00 -0.41 0.00 0.00 32.23 33.31 1x4e h LYS 41 CO 0.60 1.29 -0.16 1.79 -2.27 0.00 0.00 179.45 180.70 1x4e h THR 42 N 0.10 0.00 0.00 1.00 1.35 -2.06 -3.41 112.91 109.89 1x4e h THR 42 Ca -0.34 -0.51 -0.18 0.00 -0.55 0.00 0.00 66.41 64.83 1x4e h THR 42 Cb 2.09 0.00 0.01 0.00 -1.73 0.00 0.00 68.15 68.53 1x4e h THR 42 CO 0.17 0.00 -0.72 0.71 -0.25 0.00 0.00 175.52 175.43 1x4e h THR 43 N -0.51 1.39 -2.84 6.82 1.35 -2.00 -3.47 112.91 113.65 1x4e h THR 43 Ca 0.00 -2.13 -0.33 0.00 -0.55 0.00 0.00 66.41 63.40 1x4e h THR 43 Cb 0.16 2.55 0.01 0.00 -1.73 0.00 0.00 68.15 69.14 1x4e h THR 43 CO 0.00 0.63 -0.45 -3.20 -0.25 0.00 0.00 175.52 172.25 1x4e n ASN 44 N -4.12 -5.05 -3.22 5.36 2.85 -1.12 -4.89 115.26 105.06 1x4e n ASN 44 Ca -0.11 -0.09 -0.38 0.00 -0.11 0.00 0.00 54.58 53.89 1x4e n ASN 44 Cb 0.73 -4.06 0.02 0.00 1.24 0.00 0.00 39.78 37.70 1x4e n ASN 44 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 1x4e n LYS 45 N -2.88 4.13 -3.07 1.20 2.85 -1.26 -4.47 118.16 114.66 1x4e n LYS 45 Ca -0.16 -4.29 -0.02 0.00 -1.05 0.00 0.00 58.31 52.78 1x4e n LYS 45 Cb 0.63 -2.36 0.00 0.00 -0.65 0.00 0.00 35.03 32.66 1x4e n LYS 45 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1x4e h LYS 47 N 3.32 0.00 0.00 0.00 1.57 -1.73 -3.41 116.57 116.32 1x4e h LYS 47 Ca -0.03 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1x4e h LYS 47 Cb 0.75 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.06 1x4e h LYS 47 CO 0.05 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.34 1x4e n GLY 48 N -1.82 0.95 3.07 3.86 0.00 -1.26 -4.94 105.19 105.06 1x4e n GLY 48 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.35 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 -0.95 0.13 0.05 1.61 2.02 -1.26 0.91 117.35 119.86 1x4e s TYR 49 Ca 0.00 -0.31 0.03 0.00 -0.37 0.00 0.00 57.07 56.42 1x4e s TYR 49 Cb 0.00 -0.11 -0.03 0.00 -0.40 0.00 0.00 41.96 41.43 1x4e s TYR 49 CO 0.00 -0.27 -0.09 0.20 -1.57 0.00 0.00 175.55 173.81 1x4e s GLY 50 N -1.54 0.59 -0.07 0.71 0.00 0.98 -0.99 107.32 107.00 1x4e s GLY 50 Ca -0.13 -0.84 0.03 0.00 0.00 0.00 0.00 44.72 43.78 1x4e s GLY 50 CO -0.00 -0.89 -0.15 -0.12 0.00 0.00 0.00 173.10 171.94 1x4e s PHE 51 N -1.46 2.71 -0.19 1.90 2.19 0.10 -1.06 117.98 122.17 1x4e s PHE 51 Ca -0.07 -0.27 -0.04 0.00 0.33 0.00 0.00 56.93 56.87 1x4e s PHE 51 Cb -0.09 -1.67 0.06 0.00 -1.31 0.00 0.00 43.02 40.01 1x4e s PHE 51 CO 0.01 0.09 0.07 0.08 1.83 0.00 0.00 175.22 177.30 1x4e s VAL 52 N -0.50 0.15 -0.22 3.12 1.01 -0.86 -0.44 120.40 122.66 1x4e s VAL 52 Ca 0.06 -0.37 -0.13 0.00 0.00 0.00 0.00 61.98 61.55 1x4e s VAL 52 Cb -0.12 -0.78 -0.04 0.00 0.00 0.00 0.00 36.38 35.43 1x4e s VAL 52 CO 0.02 -0.29 0.27 -1.81 0.00 0.00 0.00 175.10 173.28 1x4e s ASP 53 N 2.03 6.28 0.34 3.32 1.01 -0.85 0.07 116.67 128.88 1x4e s ASP 53 Ca 0.02 0.32 0.06 0.00 0.71 0.00 0.00 52.55 53.65 1x4e s ASP 53 Cb -0.16 -2.17 -0.01 0.00 1.01 0.00 0.00 42.92 41.59 1x4e s ASP 53 CO -0.11 0.01 0.49 -0.36 0.21 0.00 0.00 175.17 175.41 1x4e s PHE 54 N 1.10 3.15 -1.15 4.23 0.40 0.32 -0.61 117.98 125.42 1x4e s PHE 54 Ca 0.13 -0.15 0.19 0.00 -0.60 0.00 0.00 56.93 56.50 1x4e s PHE 54 Cb -0.14 -2.00 0.88 0.00 0.51 0.00 0.00 43.02 42.27 1x4e s PHE 54 CO 0.06 -0.02 1.61 -0.40 0.70 0.00 0.00 175.22 177.17 1x4e n ASP 55 N -1.68 0.00 -3.62 1.36 5.75 -0.84 -4.66 116.55 112.87 1x4e n ASP 55 Ca -0.01 0.33 -0.16 0.00 -0.01 0.00 0.00 54.79 54.94 1x4e n ASP 55 Cb 0.58 -0.43 -0.07 0.00 -1.03 0.00 0.00 41.12 40.17 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 -2.85 -0.47 0.22 -1.12 0.01 -1.26 -5.05 113.70 103.18 1x4e s SER 56 Ca 0.12 0.45 -0.01 0.00 1.31 0.00 0.00 55.95 57.82 1x4e s SER 56 Cb 0.13 0.45 0.22 0.00 0.21 0.00 0.00 66.02 67.02 1x4e s SER 56 CO 0.33 -0.55 1.59 1.55 0.41 0.00 0.00 173.24 176.57 1x4e h PRO 57 N 3.34 0.54 0.00 12.44 0.13 -1.86 -2.71 132.00 143.88 1x4e h PRO 57 Ca -0.28 -0.28 0.00 0.00 -0.87 0.00 0.00 66.00 64.57 1x4e h PRO 57 Cb 1.16 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1x4e h PRO 57 CO 0.39 0.86 0.00 0.43 -0.23 0.00 0.00 178.00 179.46 1x4e n SER 58 N -4.02 0.56 -0.04 1.44 7.64 -1.26 -2.61 113.62 115.34 1x4e n SER 58 Ca -0.02 0.64 -0.22 0.00 1.01 0.00 0.00 58.87 60.28 1x4e n SER 58 Cb 0.53 -0.76 -0.13 0.00 -1.01 0.00 0.00 64.21 62.84 1x4e n SER 58 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1x4e n ALA 59 N -1.73 0.84 -0.18 -0.43 0.00 -1.04 -4.22 120.51 113.75 1x4e n ALA 59 Ca 0.02 -0.54 -0.07 0.00 0.00 0.00 0.00 53.44 52.85 1x4e n ALA 59 Cb 0.22 -0.63 0.02 0.00 0.00 0.00 0.00 19.45 19.06 1x4e n ALA 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x4e h ALA 60 N -0.17 0.66 -0.84 0.00 0.00 -1.39 -2.64 119.26 114.88 1x4e h ALA 60 Ca -0.39 -0.03 0.21 0.00 0.00 0.00 0.00 54.91 54.70 1x4e h ALA 60 Cb 1.73 -0.20 -0.14 0.00 0.00 0.00 0.00 17.79 19.18 1x4e h ALA 60 CO -0.04 0.09 0.18 1.96 0.00 0.00 0.00 179.25 181.44 1x4e h GLN 61 N 0.70 0.19 -0.95 0.00 4.20 -1.69 0.20 115.11 117.75 1x4e h GLN 61 Ca 0.19 -0.01 0.30 0.00 0.06 0.00 0.00 58.65 59.19 1x4e h GLN 61 Cb -0.07 -0.04 -0.16 0.00 0.30 0.00 0.00 27.48 27.51 1x4e h GLN 61 CO -0.05 0.12 0.35 -0.22 -0.67 0.00 0.00 178.83 178.37 1x4e h LYS 62 N 0.19 0.17 0.47 1.46 3.64 -1.64 0.20 116.57 121.06 1x4e h LYS 62 Ca 0.51 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.86 1x4e h LYS 62 Cb 0.99 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.77 1x4e h LYS 62 CO -0.65 0.11 -0.22 0.00 -2.27 0.00 0.00 179.45 176.42 1x4e h ALA 63 N 1.87 -0.63 -0.72 5.00 0.00 -0.73 -2.10 119.26 121.95 1x4e h ALA 63 Ca 0.66 -0.19 0.13 0.00 0.00 0.00 0.00 54.91 55.51 1x4e h ALA 63 Cb 1.49 0.24 -0.09 0.00 0.00 0.00 0.00 17.79 19.43 1x4e h ALA 63 CO -0.70 -0.71 0.29 0.28 0.00 0.00 0.00 179.25 178.40 1x4e h VAL 64 N -0.91 0.69 0.08 0.00 2.07 -0.94 0.77 116.25 118.01 1x4e h VAL 64 Ca -0.06 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.31 1x4e h VAL 64 Cb 0.58 0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1x4e h VAL 64 CO 0.11 0.08 -0.08 0.74 0.02 0.00 0.00 177.57 178.43 1x4e h THR 65 N 0.45 0.81 0.22 2.57 2.02 -0.69 -1.25 112.91 117.05 1x4e h THR 65 Ca 0.39 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.56 1x4e h THR 65 Cb 0.56 0.81 0.00 0.00 -1.74 0.00 0.00 68.15 67.78 1x4e h THR 65 CO -0.38 0.00 -0.11 0.00 0.37 0.00 0.00 175.52 175.41 1x4e h ALA 66 N 0.73 -0.53 -0.90 6.16 0.00 -0.64 -3.23 119.26 120.86 1x4e h ALA 66 Ca 0.01 -0.07 0.18 0.00 0.00 0.00 0.00 54.91 55.03 1x4e h ALA 66 Cb 0.18 0.12 -0.17 0.00 0.00 0.00 0.00 17.79 17.92 1x4e h ALA 66 CO -0.03 -0.51 -0.23 1.28 0.00 0.00 0.00 179.25 179.77 1x4e n LEU 67 N -3.57 -0.33 -0.20 0.00 4.77 0.26 0.78 117.00 118.71 1x4e n LEU 67 Ca -0.04 1.55 -0.01 0.00 -0.03 0.00 0.00 56.01 57.48 1x4e n LEU 67 Cb 0.12 -0.46 0.06 0.00 -2.33 0.00 0.00 43.42 40.80 1x4e n LEU 67 CO 0.09 -1.48 0.74 0.11 -1.33 0.00 0.00 177.39 175.52 1x4e h LYS 68 N 0.00 -0.01 0.00 3.23 1.57 -1.31 0.52 116.57 120.57 1x4e h LYS 68 Ca 0.43 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.17 1x4e h LYS 68 Cb 0.65 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.96 1x4e h LYS 68 CO -0.92 -0.00 -0.16 0.00 -0.57 0.00 0.00 179.45 177.79 1x4e h ALA 69 N 1.59 1.33 -0.01 3.86 0.00 0.35 -2.26 119.26 124.12 1x4e h ALA 69 Ca 0.29 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 1x4e h ALA 69 Cb 0.45 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1x4e h ALA 69 CO -0.63 0.21 -0.39 1.03 0.00 0.00 0.00 179.25 179.46 1x4e h SER 70 N 0.00 0.02 0.00 0.00 0.87 0.10 -3.46 113.55 111.07 1x4e h SER 70 Ca -0.00 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1x4e h SER 70 Cb 0.40 -0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.35 1x4e h SER 70 CO 0.02 0.41 0.00 0.61 -0.53 0.00 0.00 176.83 177.34 1x4e n GLY 71 N -0.39 1.57 3.45 5.77 0.00 -0.82 -5.10 105.19 109.68 1x4e n GLY 71 Ca -0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 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 2.87 -0.51 1.61 0.11 -1.16 -5.06 120.40 116.27 1x4e s VAL 72 Ca 0.00 -0.90 -0.28 0.00 -2.93 0.00 0.00 61.98 57.87 1x4e s VAL 72 Cb 0.00 -2.14 -0.00 0.00 -1.53 0.00 0.00 36.38 32.71 1x4e s VAL 72 CO 0.00 0.51 1.60 -1.10 -3.33 0.00 0.00 175.10 172.78 1x4e s GLN 73 N -0.94 3.18 -0.06 1.54 -0.21 -1.26 -3.96 119.66 117.95 1x4e s GLN 73 Ca 0.12 0.74 0.01 0.00 0.02 0.00 0.00 55.36 56.25 1x4e s GLN 73 Cb -0.11 -4.19 0.02 0.00 1.00 0.00 0.00 33.01 29.73 1x4e s GLN 73 CO 0.02 -2.07 -0.07 0.00 -2.12 0.00 0.00 175.29 171.05 1x4e s ALA 74 N 6.86 0.92 0.19 6.09 0.00 -1.26 -0.66 121.76 133.91 1x4e s ALA 74 Ca 0.62 -0.22 -0.01 0.00 0.00 0.00 0.00 51.96 52.35 1x4e s ALA 74 Cb -0.14 -0.53 -0.04 0.00 0.00 0.00 0.00 23.12 22.41 1x4e s ALA 74 CO 0.27 -0.04 0.13 1.14 0.00 0.00 0.00 175.76 177.26 1x4e s GLN 75 N 0.97 1.17 -0.27 0.00 -2.07 -0.93 -4.83 119.66 113.71 1x4e s GLN 75 Ca -0.10 -1.60 -0.06 0.00 -1.82 0.00 0.00 55.36 51.78 1x4e s GLN 75 Cb -0.15 0.27 -0.21 0.00 -1.09 0.00 0.00 33.01 31.83 1x4e s GLN 75 CO 0.00 -0.38 3.46 -1.33 -1.32 0.00 0.00 175.29 175.72 1x4e n MET 76 N -0.25 2.29 0.00 9.60 2.81 -1.26 -0.21 117.12 130.10 1x4e n MET 76 Ca 0.01 -1.30 0.00 0.00 -1.81 0.00 0.00 57.70 54.60 1x4e n MET 76 Cb 0.66 -2.13 0.00 0.00 -0.71 0.00 0.00 33.22 31.04 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 2.50 0.00 -1.97 3.04 0.00 -1.16 -4.68 120.51 118.24 1x4e n ALA 77 Ca 0.48 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.50 1x4e n ALA 77 Cb 0.79 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.21 1x4e n ALA 77 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1x4e s LYS 78 N 0.00 3.74 -0.51 0.00 -0.14 -1.26 -4.94 119.74 116.63 1x4e s LYS 78 Ca 0.00 1.86 -0.21 0.00 -1.36 0.00 0.00 55.97 56.26 1x4e s LYS 78 Cb 0.00 -4.11 0.05 0.00 -1.68 0.00 0.00 37.83 32.09 1x4e s LYS 78 CO 0.00 -1.37 0.74 1.14 -0.76 0.00 0.00 175.35 175.10 1x4e s GLN 79 N 4.91 3.22 0.12 1.68 1.03 -1.26 -5.03 119.66 124.33 1x4e s GLN 79 Ca 0.78 -0.58 0.10 0.00 0.04 0.00 0.00 55.36 55.70 1x4e s GLN 79 Cb -0.29 -4.06 -0.04 0.00 0.03 0.00 0.00 33.01 28.66 1x4e s GLN 79 CO 0.32 -1.28 -0.24 -1.12 -2.54 0.00 0.00 175.29 170.43 1x4e s SER 80 N 2.63 2.99 0.08 12.60 0.01 -1.26 -5.14 113.70 125.61 1x4e s SER 80 Ca 0.22 -0.74 -0.06 0.00 1.31 0.00 0.00 55.95 56.68 1x4e s SER 80 Cb -0.16 -0.19 -0.05 0.00 0.21 0.00 0.00 66.02 65.83 1x4e s SER 80 CO 0.16 0.12 0.34 -0.83 0.41 0.00 0.00 173.24 173.44 1x4e s GLY 81 N -2.07 2.27 0.22 3.44 0.00 -1.26 -5.06 107.32 104.86 1x4e s GLY 81 Ca 0.11 -0.53 -0.30 0.00 0.00 0.00 0.00 44.72 44.00 1x4e s GLY 81 CO 0.06 -0.39 1.29 2.56 0.00 0.00 0.00 173.10 176.62 1x4e s PRO 82 N -2.18 4.40 -0.10 2.90 0.04 -1.26 -4.98 135.00 133.83 1x4e s PRO 82 Ca 0.34 2.05 -0.00 0.00 0.04 0.00 0.00 61.00 63.43 1x4e s PRO 82 Cb -0.13 -3.18 -0.03 0.00 0.04 0.00 0.00 34.50 31.20 1x4e s PRO 82 CO 0.20 -0.21 -0.08 0.45 0.04 0.00 0.00 177.00 177.40 1x4e s SER 83 N 0.15 4.48 0.19 6.66 0.15 -1.26 -5.12 113.70 118.95 1x4e s SER 83 Ca 0.55 -0.13 0.00 0.00 0.70 0.00 0.00 55.95 57.07 1x4e s SER 83 Cb -0.36 -1.37 -0.04 0.00 -1.71 0.00 0.00 66.02 62.53 1x4e s SER 83 CO 0.40 0.27 0.08 -0.55 1.20 0.00 0.00 173.24 174.64 1x4e s SER 84 N -0.28 0.67 0.00 5.45 0.15 -1.26 -4.82 113.70 113.61 1x4e s SER 84 Ca 0.03 -1.30 0.00 0.00 0.70 0.00 0.00 55.95 55.39 1x4e s SER 84 Cb -0.13 0.25 0.00 0.00 -1.71 0.00 0.00 66.02 64.43 1x4e s SER 84 CO 0.03 -0.73 0.00 0.61 1.20 0.00 0.00 173.24 174.35