#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8f n ALA 4 N 0.00 0.01 -0.82 6.98 0.00 -1.26 -4.83 120.51 120.59 3i8f n ALA 4 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 3i8f n ALA 4 Cb 0.00 0.00 0.29 0.00 0.00 0.00 0.00 19.45 19.74 3i8f n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3i8f n TYR 5 N -0.02 1.22 -0.01 0.00 4.02 -1.26 -4.11 117.16 117.00 3i8f n TYR 5 Ca 0.00 -0.76 -0.05 0.00 -0.01 0.00 0.00 57.90 57.08 3i8f n TYR 5 Cb 0.00 -0.31 -0.12 0.00 -0.02 0.00 0.00 39.34 38.88 3i8f n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3i8f n ASP 6 N 0.11 0.71 0.26 7.72 8.00 -1.26 -4.34 116.55 127.75 3i8f n ASP 6 Ca 0.22 0.33 -0.10 0.00 0.71 0.00 0.00 54.79 55.94 3i8f n ASP 6 Cb 0.90 0.26 -0.05 0.00 -0.02 0.00 0.00 41.12 42.21 3i8f n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3i8f h VAL 7 N 0.00 0.00 -3.00 2.53 2.07 -1.95 -3.41 116.25 112.49 3i8f h VAL 7 Ca -0.27 -0.03 -0.55 0.00 0.82 0.00 0.00 66.70 66.68 3i8f h VAL 7 Cb 1.84 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.60 3i8f h VAL 7 CO 0.06 0.00 0.76 -0.63 0.02 0.00 0.00 177.57 177.77 3i8f s ILE 8 N -4.36 3.93 -0.20 4.57 1.09 -1.26 -1.55 121.20 123.41 3i8f s ILE 8 Ca -0.10 1.30 -0.15 0.00 -1.10 0.00 0.00 60.65 60.60 3i8f s ILE 8 Cb 0.01 -3.84 -0.08 0.00 -1.06 0.00 0.00 42.46 37.50 3i8f s ILE 8 CO 0.29 0.01 -0.33 0.18 -0.10 0.00 0.00 174.94 175.00 3i8f n LEU 9 N 5.14 1.85 -3.94 2.97 4.77 -0.69 -4.93 117.00 122.18 3i8f n LEU 9 Ca 0.12 0.31 -0.09 0.00 -0.03 0.00 0.00 56.01 56.32 3i8f n LEU 9 Cb 0.45 -0.73 -0.03 0.00 -2.33 0.00 0.00 43.42 40.78 3i8f n LEU 9 CO 0.57 0.03 0.31 0.00 -1.33 0.00 0.00 177.39 176.97 3i8f s ALA 10 N -2.69 -0.50 -0.05 -1.18 0.00 -1.13 -5.01 121.76 111.20 3i8f s ALA 10 Ca -0.30 -0.76 -0.16 0.00 0.00 0.00 0.00 51.96 50.74 3i8f s ALA 10 Cb 0.08 0.96 -0.05 0.00 0.00 0.00 0.00 23.12 24.10 3i8f s ALA 10 CO 0.42 -0.92 0.43 -2.14 0.00 0.00 0.00 175.76 173.55 3i8f s PRO 11 N -3.63 4.10 -0.26 0.00 0.02 -1.26 -0.89 135.00 133.08 3i8f s PRO 11 Ca 0.19 0.41 -0.25 0.00 0.02 0.00 0.00 61.00 61.38 3i8f s PRO 11 Cb -0.03 -3.31 -0.00 0.00 0.02 0.00 0.00 34.50 31.18 3i8f s PRO 11 CO 0.10 0.47 0.84 0.54 -0.33 0.00 0.00 177.00 178.63 3i8f s VAL 12 N -0.38 4.80 -0.79 3.83 0.11 -1.11 -4.82 120.40 122.05 3i8f s VAL 12 Ca 0.24 1.51 -0.11 0.00 -2.93 0.00 0.00 61.98 60.69 3i8f s VAL 12 Cb -0.16 -4.15 0.21 0.00 -1.53 0.00 0.00 36.38 30.75 3i8f s VAL 12 CO 0.12 -0.15 0.69 -0.76 -3.33 0.00 0.00 175.10 171.68 3i8f s LEU 13 N 2.94 6.35 0.04 2.54 1.43 -1.26 -4.76 118.68 125.96 3i8f s LEU 13 Ca 0.35 -2.78 -0.01 0.00 -1.03 0.00 0.00 54.13 50.67 3i8f s LEU 13 Cb -0.15 -2.12 -0.03 0.00 0.03 0.00 0.00 46.19 43.92 3i8f s LEU 13 CO 0.09 -0.51 -0.03 -0.55 0.23 0.00 0.00 176.35 175.58 3i8f s SER 14 N 1.72 0.44 0.22 2.29 0.15 -1.26 -5.00 113.70 112.25 3i8f s SER 14 Ca 0.18 -0.83 -0.08 0.00 0.70 0.00 0.00 55.95 55.92 3i8f s SER 14 Cb -0.13 0.16 0.31 0.00 -1.71 0.00 0.00 66.02 64.66 3i8f s SER 14 CO -0.08 -0.49 1.77 -0.33 1.20 0.00 0.00 173.24 175.31 3i8f h GLU 15 N 3.64 0.53 -0.50 5.44 3.07 -1.99 0.34 114.58 125.12 3i8f h GLU 15 Ca -0.33 -0.03 -0.05 0.00 -0.50 0.00 0.00 59.36 58.44 3i8f h GLU 15 Cb 1.16 -0.12 -0.02 0.00 -0.84 0.00 0.00 28.75 28.93 3i8f h GLU 15 CO 0.58 0.35 0.10 -0.22 -1.40 0.00 0.00 179.01 178.42 3i8f h LYS 16 N 0.55 0.80 -0.54 2.33 3.64 -1.98 -0.79 116.57 120.59 3i8f h LYS 16 Ca 0.33 -0.20 0.08 0.00 -1.27 0.00 0.00 60.65 59.59 3i8f h LYS 16 Cb 0.36 -0.10 -0.07 0.00 -0.41 0.00 0.00 32.23 32.01 3i8f h LYS 16 CO -0.27 0.79 0.17 0.00 -2.27 0.00 0.00 179.45 177.86 3i8f h ALA 17 N 0.98 0.65 0.02 5.00 0.00 -1.00 -2.80 119.26 122.12 3i8f h ALA 17 Ca 0.15 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 3i8f h ALA 17 Cb 0.36 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.23 3i8f h ALA 17 CO 0.00 -0.24 -0.01 1.88 0.00 0.00 0.00 179.25 180.89 3i8f h TYR 18 N 0.33 -0.02 -1.19 0.00 0.05 -0.11 -3.15 116.97 112.88 3i8f h TYR 18 Ca 0.27 -0.00 0.36 0.00 0.05 0.00 0.00 58.73 59.41 3i8f h TYR 18 Cb 0.33 0.01 -0.12 0.00 1.01 0.00 0.00 36.73 37.96 3i8f h TYR 18 CO -0.19 0.43 0.76 0.00 -1.05 0.00 0.00 178.16 178.12 3i8f h ALA 19 N 0.50 2.50 -0.27 3.88 0.00 -0.99 1.31 119.26 126.18 3i8f h ALA 19 Ca -0.00 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 3i8f h ALA 19 Cb 0.46 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 3i8f h ALA 19 CO 0.00 -1.04 -0.02 0.78 0.00 0.00 0.00 179.25 178.98 3i8f h GLY 20 N 0.21 0.45 0.02 0.00 0.00 -1.45 -2.86 103.07 99.45 3i8f h GLY 20 Ca 0.72 -0.26 0.15 0.00 0.00 0.00 0.00 47.33 47.95 3i8f h GLY 20 CO -0.38 0.24 0.24 0.74 0.00 0.00 0.00 176.54 177.38 3i8f h PHE 21 N 0.40 0.39 0.00 5.60 0.04 0.17 0.26 116.94 123.81 3i8f h PHE 21 Ca 0.09 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.90 3i8f h PHE 21 Cb 0.30 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.40 3i8f h PHE 21 CO 0.01 -0.02 0.16 0.00 -0.60 0.00 0.00 178.31 177.86 3i8f n ALA 22 N -2.59 0.58 -2.21 2.45 0.00 -1.08 -4.20 120.51 113.47 3i8f n ALA 22 Ca 0.14 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.46 3i8f n ALA 22 Cb 0.45 -0.49 -0.10 0.00 0.00 0.00 0.00 19.45 19.31 3i8f n ALA 22 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3i8f s GLU 23 N -2.11 0.92 0.00 0.00 2.56 0.93 -5.00 118.70 115.99 3i8f s GLU 23 Ca 0.00 -1.37 0.00 0.00 0.00 0.00 0.00 54.97 53.60 3i8f s GLU 23 Cb 0.00 -0.37 0.00 0.00 2.00 0.00 0.00 34.13 35.76 3i8f s GLU 23 CO 0.00 0.02 0.34 0.41 -0.56 0.00 0.00 175.26 175.47 3i8f n GLY 24 N -0.08 0.76 3.24 -1.50 0.00 -1.26 -4.64 105.19 101.71 3i8f n GLY 24 Ca -0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.53 3i8f n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8f s LYS 25 N 1.36 2.52 -0.12 1.61 1.02 -1.22 0.23 119.74 125.14 3i8f s LYS 25 Ca 0.00 -1.31 -0.03 0.00 0.02 0.00 0.00 55.97 54.65 3i8f s LYS 25 Cb 0.00 -3.48 -0.03 0.00 -0.52 0.00 0.00 37.83 33.79 3i8f s LYS 25 CO 0.00 -0.75 0.00 0.71 -0.92 0.00 0.00 175.35 174.39 3i8f s TYR 26 N 1.35 3.14 -0.19 3.18 1.51 -0.46 -3.24 117.35 122.64 3i8f s TYR 26 Ca -0.00 0.04 -0.03 0.00 -1.01 0.00 0.00 57.07 56.07 3i8f s TYR 26 Cb -0.20 -1.89 -0.01 0.00 -0.11 0.00 0.00 41.96 39.74 3i8f s TYR 26 CO 0.01 0.28 -0.06 -0.08 -1.11 0.00 0.00 175.55 174.59 3i8f s THR 27 N -0.32 3.40 0.19 -0.71 -1.32 -1.26 0.15 115.64 115.77 3i8f s THR 27 Ca 0.07 -0.51 0.10 0.00 -1.21 0.00 0.00 61.69 60.14 3i8f s THR 27 Cb -0.12 -2.51 -0.04 0.00 -1.51 0.00 0.00 72.50 68.31 3i8f s THR 27 CO 0.02 0.46 -0.20 -0.36 -2.21 0.00 0.00 174.62 172.33 3i8f s PHE 28 N 1.00 2.02 -0.18 9.09 0.40 -0.73 -2.73 117.98 126.85 3i8f s PHE 28 Ca -0.00 -0.42 -0.17 0.00 -0.60 0.00 0.00 56.93 55.73 3i8f s PHE 28 Cb -0.15 -0.98 -0.04 0.00 0.51 0.00 0.00 43.02 42.37 3i8f s PHE 28 CO 0.00 0.44 0.47 -1.58 0.70 0.00 0.00 175.22 175.25 3i8f s TRP 29 N -2.08 3.40 0.33 0.36 0.23 -0.07 -0.86 118.94 120.25 3i8f s TRP 29 Ca 0.20 0.74 0.07 0.00 -2.03 0.00 0.00 56.10 55.08 3i8f s TRP 29 Cb -0.06 -2.59 -0.07 0.00 0.03 0.00 0.00 33.47 30.79 3i8f s TRP 29 CO 0.09 -0.01 -0.03 0.08 0.96 0.00 0.00 176.95 178.04 3i8f s VAL 30 N 1.29 1.75 0.29 4.03 1.01 -0.45 -1.70 120.40 126.62 3i8f s VAL 30 Ca 0.23 -2.09 -0.30 0.00 0.00 0.00 0.00 61.98 59.82 3i8f s VAL 30 Cb -0.15 -2.68 -0.12 0.00 0.00 0.00 0.00 36.38 33.43 3i8f s VAL 30 CO 0.09 -0.15 1.57 1.57 0.00 0.00 0.00 175.10 178.18 3i8f n HIS 31 N -0.73 2.76 0.13 5.22 -0.00 -0.60 -4.04 115.22 117.95 3i8f n HIS 31 Ca -0.05 0.28 -0.14 0.00 0.46 0.00 0.00 57.72 58.27 3i8f n HIS 31 Cb 0.65 -2.58 -0.07 0.00 -0.12 0.00 0.00 29.99 27.87 3i8f n HIS 31 CO 0.00 0.00 0.00 -1.35 0.46 0.00 0.00 176.34 175.45 3i8f h PRO 32 N 4.73 -0.58 -0.09 1.57 0.11 -1.91 -2.14 132.00 133.69 3i8f h PRO 32 Ca -0.47 0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.68 3i8f h PRO 32 Cb 1.23 0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.47 3i8f h PRO 32 CO 0.79 -0.39 0.00 1.63 -0.21 0.00 0.00 178.00 179.82 3i8f n LYS 33 N -5.44 0.31 -2.61 1.05 5.02 -1.26 -4.81 118.16 110.42 3i8f n LYS 33 Ca -0.07 0.00 -0.40 0.00 -2.02 0.00 0.00 58.31 55.82 3i8f n LYS 33 Cb 0.35 -1.04 -0.05 0.00 -0.02 0.00 0.00 35.03 34.27 3i8f n LYS 33 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i8f s ALA 34 N -1.72 3.36 -0.07 7.82 0.00 -0.81 -5.05 121.76 125.30 3i8f s ALA 34 Ca 0.00 0.75 -0.15 0.00 0.00 0.00 0.00 51.96 52.57 3i8f s ALA 34 Cb 0.00 -3.28 -0.05 0.00 0.00 0.00 0.00 23.12 19.79 3i8f s ALA 34 CO 0.00 -0.02 0.38 0.99 0.00 0.00 0.00 175.76 177.11 3i8f s THR 35 N -0.93 5.16 0.65 0.00 2.01 -1.26 -4.94 115.64 116.33 3i8f s THR 35 Ca 0.44 0.76 0.16 0.00 0.31 0.00 0.00 61.69 63.36 3i8f s THR 35 Cb -0.29 -3.70 0.18 0.00 0.01 0.00 0.00 72.50 68.71 3i8f s THR 35 CO 0.36 0.47 1.47 0.11 -0.69 0.00 0.00 174.62 176.34 3i8f h LYS 36 N 5.69 0.00 0.00 4.92 1.57 -1.97 0.71 116.57 127.49 3i8f h LYS 36 Ca -0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 3i8f h LYS 36 Cb 1.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.51 3i8f h LYS 36 CO 0.68 0.00 -0.17 1.15 -0.57 0.00 0.00 179.45 180.54 3i8f h THR 37 N 0.00 0.00 0.00 -0.16 2.02 -1.99 -3.06 112.91 109.72 3i8f h THR 37 Ca 0.05 -0.98 0.00 0.00 0.77 0.00 0.00 66.41 66.26 3i8f h THR 37 Cb 1.46 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 3i8f h THR 37 CO -0.00 0.00 0.07 1.05 0.37 0.00 0.00 175.52 177.01 3i8f h GLU 38 N -0.98 0.00 0.22 6.66 4.11 -1.47 -0.40 114.58 122.71 3i8f h GLU 38 Ca 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.42 3i8f h GLU 38 Cb 0.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.42 3i8f h GLU 38 CO 0.00 0.00 -0.10 0.82 0.07 0.00 0.00 179.01 179.80 3i8f h ILE 39 N 0.00 0.56 -0.02 -1.06 5.03 -1.06 -1.30 117.51 119.66 3i8f h ILE 39 Ca 0.00 -1.00 0.00 0.00 -0.12 0.00 0.00 64.86 63.75 3i8f h ILE 39 Cb 0.15 0.95 -0.00 0.00 -3.03 0.00 0.00 36.82 34.89 3i8f h ILE 39 CO 0.00 0.15 -0.01 1.17 -0.68 0.00 0.00 178.15 178.78 3i8f n LYS 40 N -4.97 -0.01 -0.04 2.37 4.81 -0.20 0.14 118.16 120.26 3i8f n LYS 40 Ca -0.07 0.83 0.19 0.00 -0.87 0.00 0.00 58.31 58.40 3i8f n LYS 40 Cb 0.23 -1.25 0.65 0.00 0.02 0.00 0.00 35.03 34.69 3i8f n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3i8f h ASN 41 N 0.00 0.09 -0.10 3.14 -0.26 -1.57 -1.28 115.58 115.61 3i8f h ASN 41 Ca 0.00 0.00 -0.00 0.00 -0.56 0.00 0.00 56.30 55.74 3i8f h ASN 41 Cb 0.01 -0.01 -0.00 0.00 -1.06 0.00 0.00 38.32 37.25 3i8f h ASN 41 CO -0.02 0.04 0.05 0.00 -1.06 0.00 0.00 177.43 176.44 3i8f h ALA 42 N 1.71 0.12 0.00 -0.83 0.00 0.24 -2.37 119.26 118.13 3i8f h ALA 42 Ca 0.28 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 3i8f h ALA 42 Cb 1.01 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 3i8f h ALA 42 CO -0.03 -0.32 -0.12 -0.39 0.00 0.00 0.00 179.25 178.40 3i8f h VAL 43 N 0.04 0.15 0.47 0.00 -1.51 -0.41 -2.49 116.25 112.50 3i8f h VAL 43 Ca 0.03 -1.21 -0.02 0.00 -1.23 0.00 0.00 66.70 64.27 3i8f h VAL 43 Cb 0.11 2.06 0.00 0.00 -2.13 0.00 0.00 31.29 31.34 3i8f h VAL 43 CO -0.00 0.09 -0.23 -0.33 -1.23 0.00 0.00 177.57 175.86 3i8f h GLU 44 N 0.00 -0.61 -0.03 5.19 5.08 -1.06 0.17 114.58 123.32 3i8f h GLU 44 Ca -0.00 0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 3i8f h GLU 44 Cb 1.07 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 3i8f h GLU 44 CO 0.01 -0.35 0.01 1.79 -1.00 0.00 0.00 179.01 179.47 3i8f h THR 45 N -0.76 1.21 -0.50 1.13 1.35 -1.49 0.67 112.91 114.52 3i8f h THR 45 Ca -0.06 -0.63 -0.04 0.00 -0.55 0.00 0.00 66.41 65.13 3i8f h THR 45 Cb 0.54 1.57 -0.02 0.00 -1.73 0.00 0.00 68.15 68.51 3i8f h THR 45 CO 0.11 0.17 0.15 0.00 -0.25 0.00 0.00 175.52 175.70 3i8f h ALA 46 N 0.76 0.65 -0.33 6.62 0.00 -1.46 -3.25 119.26 122.25 3i8f h ALA 46 Ca 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.73 3i8f h ALA 46 Cb 0.27 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3i8f h ALA 46 CO 0.00 0.32 0.00 1.19 0.00 0.00 0.00 179.25 180.76 3i8f n PHE 47 N -4.49 1.00 -3.76 0.00 3.01 0.59 -4.98 117.46 108.82 3i8f n PHE 47 Ca 0.01 -0.77 -0.27 0.00 1.01 0.00 0.00 57.45 57.43 3i8f n PHE 47 Cb 0.20 -0.27 -0.04 0.00 -0.01 0.00 0.00 39.48 39.35 3i8f n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3i8f n LYS 48 N -0.09 -1.85 -0.01 -1.08 4.01 0.22 -4.92 118.16 114.44 3i8f n LYS 48 Ca 0.20 0.15 0.00 0.00 -0.51 0.00 0.00 58.31 58.15 3i8f n LYS 48 Cb 0.83 -4.73 0.00 0.00 -0.51 0.00 0.00 35.03 30.62 3i8f n LYS 48 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 3i8f n VAL 49 N -3.58 0.00 -0.01 -0.18 0.24 -1.18 -5.05 118.33 108.57 3i8f n VAL 49 Ca 0.06 0.00 -0.02 0.00 -2.04 0.00 0.00 64.34 62.35 3i8f n VAL 49 Cb 0.48 -0.69 -0.02 0.00 -1.47 0.00 0.00 33.84 32.14 3i8f n VAL 49 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 3i8f n LYS 50 N -0.00 1.15 -2.07 7.34 4.76 -1.26 -4.70 118.16 123.37 3i8f n LYS 50 Ca 0.00 0.01 -0.02 0.00 -2.87 0.00 0.00 58.31 55.43 3i8f n LYS 50 Cb 0.00 -1.06 -0.02 0.00 -1.84 0.00 0.00 35.03 32.11 3i8f n LYS 50 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3i8f n VAL 51 N -2.44 -9.42 0.56 -0.18 0.31 -1.25 -4.87 118.33 101.04 3i8f n VAL 51 Ca -0.05 1.90 0.09 0.00 -0.01 0.00 0.00 64.34 66.27 3i8f n VAL 51 Cb 0.57 -5.30 -0.12 0.00 -0.91 0.00 0.00 33.84 28.08 3i8f n VAL 51 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 3i8f n VAL 52 N 1.13 0.00 -3.56 2.52 3.14 0.13 -4.82 118.33 116.88 3i8f n VAL 52 Ca -0.17 -0.20 -0.01 0.00 -2.96 0.00 0.00 64.34 61.00 3i8f n VAL 52 Cb 0.27 0.66 -0.06 0.00 -1.06 0.00 0.00 33.84 33.65 3i8f n VAL 52 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 3i8f s LYS 53 N -2.97 0.34 0.09 1.45 2.36 -1.18 -5.01 119.74 114.81 3i8f s LYS 53 Ca 0.02 0.67 0.03 0.00 -2.55 0.00 0.00 55.97 54.15 3i8f s LYS 53 Cb 0.13 0.21 -0.04 0.00 -1.05 0.00 0.00 37.83 37.09 3i8f s LYS 53 CO 0.78 -0.09 0.07 0.08 1.55 0.00 0.00 175.35 177.75 3i8f s VAL 54 N 1.75 4.46 -0.02 4.02 1.01 -1.26 -0.98 120.40 129.38 3i8f s VAL 54 Ca -0.07 -0.82 0.01 0.00 0.00 0.00 0.00 61.98 61.11 3i8f s VAL 54 Cb -0.05 -3.15 0.01 0.00 0.00 0.00 0.00 36.38 33.19 3i8f s VAL 54 CO -0.16 0.11 -0.03 0.20 0.00 0.00 0.00 175.10 175.22 3i8f s ASN 55 N -2.42 0.55 0.20 3.32 0.02 -0.72 -5.02 114.94 110.87 3i8f s ASN 55 Ca 0.29 -0.07 0.02 0.00 -1.02 0.00 0.00 52.86 52.07 3i8f s ASN 55 Cb -0.12 -0.18 -0.05 0.00 0.02 0.00 0.00 41.25 40.93 3i8f s ASN 55 CO 0.22 -0.01 0.04 0.42 0.02 0.00 0.00 177.10 177.78 3i8f s THR 56 N 0.41 0.62 -0.29 1.60 -4.23 -1.26 -1.84 115.64 110.65 3i8f s THR 56 Ca -0.04 -1.99 -0.25 0.00 -1.18 0.00 0.00 61.69 58.23 3i8f s THR 56 Cb -0.08 -2.31 0.15 0.00 1.34 0.00 0.00 72.50 71.61 3i8f s THR 56 CO -0.01 -0.30 1.20 -1.48 -0.54 0.00 0.00 174.62 173.49 3i8f s LEU 57 N -3.22 -0.29 0.54 4.79 2.34 -1.20 -5.00 118.68 116.63 3i8f s LEU 57 Ca 0.29 0.55 -0.08 0.00 0.06 0.00 0.00 54.13 54.96 3i8f s LEU 57 Cb 0.07 1.56 -0.04 0.00 -0.56 0.00 0.00 46.19 47.22 3i8f s LEU 57 CO 0.07 -0.10 0.89 -1.00 -1.06 0.00 0.00 176.35 175.16 3i8f s HIS 58 N 0.20 3.59 -0.21 3.48 3.76 -1.26 -1.81 115.29 123.04 3i8f s HIS 58 Ca 0.04 1.01 -0.02 0.00 -0.15 0.00 0.00 55.06 55.95 3i8f s HIS 58 Cb -0.05 -2.48 0.06 0.00 1.11 0.00 0.00 32.58 31.23 3i8f s HIS 58 CO -0.10 -0.45 0.02 0.08 -0.85 0.00 0.00 174.74 173.44 3i8f s VAL 59 N -2.92 0.76 0.40 -0.90 1.01 0.47 -4.86 120.40 114.36 3i8f s VAL 59 Ca 0.51 -0.73 0.34 0.00 0.00 0.00 0.00 61.98 62.10 3i8f s VAL 59 Cb -0.11 -1.22 0.51 0.00 0.00 0.00 0.00 36.38 35.56 3i8f s VAL 59 CO 0.48 -0.20 1.20 0.54 0.00 0.00 0.00 175.10 177.12 3i8f n ARG 60 N 4.96 -0.01 -2.11 2.72 5.12 -1.26 -1.88 116.66 124.20 3i8f n ARG 60 Ca -0.09 0.88 -0.03 0.00 -1.93 0.00 0.00 57.85 56.67 3i8f n ARG 60 Cb 0.46 -1.91 -0.02 0.00 -1.16 0.00 0.00 32.46 29.82 3i8f n ARG 60 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3i8f n GLY 61 N -1.60 -4.19 3.39 -0.13 0.00 -1.26 -4.44 105.19 96.96 3i8f n GLY 61 Ca 0.33 0.76 -0.36 0.00 0.00 0.00 0.00 46.02 46.76 3i8f n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i8f n LYS 62 N 0.88 0.15 -3.77 1.61 5.02 -1.26 -4.29 118.16 116.50 3i8f n LYS 62 Ca -0.21 0.09 -0.36 0.00 -2.02 0.00 0.00 58.31 55.80 3i8f n LYS 62 Cb 0.32 -1.67 -0.11 0.00 -0.02 0.00 0.00 35.03 33.56 3i8f n LYS 62 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 3i8f s LYS 63 N -2.64 3.92 0.03 1.97 3.01 -1.26 -1.22 119.74 123.54 3i8f s LYS 63 Ca 0.61 -0.35 -0.12 0.00 -1.01 0.00 0.00 55.97 55.09 3i8f s LYS 63 Cb -0.33 -3.41 0.01 0.00 -1.01 0.00 0.00 37.83 33.09 3i8f s LYS 63 CO 0.63 0.01 0.26 -1.59 0.51 0.00 0.00 175.35 175.18 3i8f s LYS 64 N 1.13 0.72 0.10 1.68 -2.85 -0.33 -4.98 119.74 115.21 3i8f s LYS 64 Ca 0.06 -0.46 0.05 0.00 -1.00 0.00 0.00 55.97 54.62 3i8f s LYS 64 Cb -0.14 0.31 -0.03 0.00 -2.06 0.00 0.00 37.83 35.91 3i8f s LYS 64 CO 0.04 -0.22 -0.13 -0.98 0.10 0.00 0.00 175.35 174.16 3i8f s ARG 65 N -2.21 0.92 -0.83 1.78 1.70 -1.26 -3.02 118.95 116.04 3i8f s ARG 65 Ca -0.08 -1.13 0.01 0.00 -0.47 0.00 0.00 55.73 54.06 3i8f s ARG 65 Cb -0.02 -0.81 0.21 0.00 -0.57 0.00 0.00 34.95 33.76 3i8f s ARG 65 CO -0.01 0.16 0.71 -0.11 -1.08 0.00 0.00 175.30 174.96 3i8f n LEU 66 N 0.77 3.86 -1.24 -1.89 0.00 -1.23 -5.00 117.00 112.28 3i8f n LEU 66 Ca -0.17 -5.18 0.00 0.00 0.00 0.00 0.00 56.01 50.65 3i8f n LEU 66 Cb 0.56 -0.97 0.00 0.00 0.00 0.00 0.00 43.42 43.01 3i8f n LEU 66 CO 0.25 1.66 -0.36 0.61 0.00 0.00 0.00 177.39 179.56 3i8f n GLY 67 N 2.06 -4.28 4.83 -3.96 0.00 -1.26 -4.43 105.19 98.16 3i8f n GLY 67 Ca 0.22 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.44 3i8f n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i8f n ARG 68 N -0.93 0.00 -3.06 1.61 0.63 -1.26 -4.58 116.66 109.06 3i8f n ARG 68 Ca 0.00 0.00 -0.41 0.00 -0.92 0.00 0.00 57.85 56.52 3i8f n ARG 68 Cb 0.01 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 32.85 3i8f n ARG 68 CO 0.00 0.00 0.00 -0.47 -2.51 0.00 0.00 177.63 174.65 3i8f s TYR 69 N 0.00 3.19 0.76 -0.14 6.14 -1.26 -5.05 117.35 121.00 3i8f s TYR 69 Ca 0.00 0.60 -0.11 0.00 0.64 0.00 0.00 57.07 58.20 3i8f s TYR 69 Cb 0.00 -3.10 0.05 0.00 0.42 0.00 0.00 41.96 39.33 3i8f s TYR 69 CO 0.00 -0.54 1.08 -0.51 0.64 0.00 0.00 175.55 176.22 3i8f s LEU 70 N 2.74 2.83 -0.07 6.97 1.02 -1.26 -3.48 118.68 127.42 3i8f s LEU 70 Ca 0.27 1.50 -0.31 0.00 0.02 0.00 0.00 54.13 55.62 3i8f s LEU 70 Cb -0.15 -4.22 0.11 0.00 0.02 0.00 0.00 46.19 41.96 3i8f s LEU 70 CO 0.13 -1.83 1.36 -0.83 0.02 0.00 0.00 176.35 175.20 3i8f s GLY 71 N -3.76 -0.26 -0.00 -3.19 0.00 -1.17 -4.96 107.32 93.98 3i8f s GLY 71 Ca 0.60 0.31 -0.13 0.00 0.00 0.00 0.00 44.72 45.49 3i8f s GLY 71 CO 0.55 4.97 0.28 -1.59 0.00 0.00 0.00 173.10 177.31 3i8f s LYS 72 N -2.04 0.66 0.74 2.90 -2.85 -1.26 -1.19 119.74 116.70 3i8f s LYS 72 Ca 0.27 -0.29 -0.11 0.00 -1.00 0.00 0.00 55.97 54.85 3i8f s LYS 72 Cb 0.02 0.29 0.03 0.00 -2.06 0.00 0.00 37.83 36.11 3i8f s LYS 72 CO -0.03 -0.18 1.08 1.03 0.10 0.00 0.00 175.35 177.34 3i8f s ARG 73 N -1.57 2.57 0.68 1.78 0.52 -0.36 -4.95 118.95 117.62 3i8f s ARG 73 Ca -0.12 1.04 -0.14 0.00 -0.52 0.00 0.00 55.73 55.99 3i8f s ARG 73 Cb -0.05 -1.94 0.01 0.00 0.52 0.00 0.00 34.95 33.49 3i8f s ARG 73 CO 0.02 -1.38 1.11 -1.25 0.02 0.00 0.00 175.30 173.82 3i8f s PRO 74 N -4.98 2.68 -0.02 3.54 0.04 -1.26 -4.57 135.00 130.42 3i8f s PRO 74 Ca 0.60 1.34 -0.20 0.00 0.04 0.00 0.00 61.00 62.78 3i8f s PRO 74 Cb -0.15 -1.94 -0.05 0.00 0.04 0.00 0.00 34.50 32.40 3i8f s PRO 74 CO 0.55 -1.34 0.57 -0.51 0.04 0.00 0.00 177.00 176.31 3i8f s ASP 75 N -2.77 6.92 0.29 6.66 1.01 -1.26 -4.01 116.67 123.52 3i8f s ASP 75 Ca 0.66 1.10 0.01 0.00 0.71 0.00 0.00 52.55 55.02 3i8f s ASP 75 Cb -0.20 -2.35 -0.00 0.00 1.01 0.00 0.00 42.92 41.38 3i8f s ASP 75 CO 0.45 0.10 0.03 0.54 0.21 0.00 0.00 175.17 176.50 3i8f n ARG 76 N 2.83 1.04 -3.66 8.23 3.00 -0.79 -4.87 116.66 122.46 3i8f n ARG 76 Ca -0.07 -2.23 -0.08 0.00 -0.01 0.00 0.00 57.85 55.46 3i8f n ARG 76 Cb 0.51 0.82 -0.09 0.00 0.00 0.00 0.00 32.46 33.70 3i8f n ARG 76 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.63 176.04 3i8f s LYS 77 N -3.07 0.35 1.04 5.56 -2.85 -1.26 0.18 119.74 119.69 3i8f s LYS 77 Ca 0.05 1.08 -0.14 0.00 -1.00 0.00 0.00 55.97 55.96 3i8f s LYS 77 Cb 0.00 0.40 0.21 0.00 -2.06 0.00 0.00 37.83 36.38 3i8f s LYS 77 CO 0.03 -0.24 1.11 0.15 0.10 0.00 0.00 175.35 176.50 3i8f s LYS 78 N 2.64 0.11 -0.29 1.78 1.02 -0.75 -1.34 119.74 122.90 3i8f s LYS 78 Ca -0.02 0.28 -0.01 0.00 0.02 0.00 0.00 55.97 56.23 3i8f s LYS 78 Cb -0.12 -1.72 0.19 0.00 -0.52 0.00 0.00 37.83 35.66 3i8f s LYS 78 CO -0.13 -2.90 0.77 0.00 -0.92 0.00 0.00 175.35 172.17 3i8f s ALA 79 N -3.07 -3.02 -0.09 5.17 0.00 -0.04 -3.26 121.76 117.44 3i8f s ALA 79 Ca 0.67 1.21 -0.26 0.00 0.00 0.00 0.00 51.96 53.57 3i8f s ALA 79 Cb -0.15 -2.63 -0.02 0.00 0.00 0.00 0.00 23.12 20.31 3i8f s ALA 79 CO 0.56 -1.89 0.85 0.96 0.00 0.00 0.00 175.76 176.24 3i8f s ILE 80 N 2.88 4.91 -0.20 0.00 -4.36 -0.76 -1.78 121.20 121.89 3i8f s ILE 80 Ca 0.17 1.74 -0.03 0.00 -0.26 0.00 0.00 60.65 62.26 3i8f s ILE 80 Cb -0.07 -4.18 -0.01 0.00 1.25 0.00 0.00 42.46 39.45 3i8f s ILE 80 CO -0.24 0.12 -0.06 0.68 0.24 0.00 0.00 174.94 175.68 3i8f s VAL 81 N 1.47 3.32 -0.06 8.37 -7.23 0.39 -1.76 120.40 124.90 3i8f s VAL 81 Ca 0.43 -0.52 -0.26 0.00 -1.81 0.00 0.00 61.98 59.82 3i8f s VAL 81 Cb -0.18 -2.49 -0.03 0.00 0.56 0.00 0.00 36.38 34.24 3i8f s VAL 81 CO 0.18 0.44 0.81 -1.58 -0.31 0.00 0.00 175.10 174.65 3i8f s GLN 82 N 1.25 4.46 -0.10 4.82 2.00 -0.16 -1.36 119.66 130.57 3i8f s GLN 82 Ca 0.03 1.08 -0.02 0.00 -2.00 0.00 0.00 55.36 54.45 3i8f s GLN 82 Cb -0.14 -3.47 -0.03 0.00 0.80 0.00 0.00 33.01 30.17 3i8f s GLN 82 CO -0.02 -0.03 -0.03 0.54 -0.50 0.00 0.00 175.29 175.25 3i8f s VAL 83 N 1.05 3.99 0.51 1.34 0.11 0.14 0.22 120.40 127.76 3i8f s VAL 83 Ca 0.42 -0.35 -0.18 0.00 -2.93 0.00 0.00 61.98 58.94 3i8f s VAL 83 Cb -0.19 -2.69 -0.14 0.00 -1.53 0.00 0.00 36.38 31.83 3i8f s VAL 83 CO 0.21 0.56 -0.00 0.00 -3.33 0.00 0.00 175.10 172.54 3i8f n ALA 84 N 2.64 -2.72 -1.49 1.54 0.00 -1.26 -4.73 120.51 114.48 3i8f n ALA 84 Ca -0.18 -0.03 -0.43 0.00 0.00 0.00 0.00 53.44 52.80 3i8f n ALA 84 Cb 0.53 -1.48 0.00 0.00 0.00 0.00 0.00 19.45 18.50 3i8f n ALA 84 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3i8f n PRO 85 N 1.23 0.72 0.00 0.00 -0.02 -1.26 -2.35 135.00 133.31 3i8f n PRO 85 Ca 0.09 0.26 0.00 0.00 -2.02 0.00 0.00 63.50 61.83 3i8f n PRO 85 Cb 0.47 -1.57 0.00 0.00 -0.02 0.00 0.00 33.50 32.38 3i8f n PRO 85 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i8f n GLY 86 N 1.66 1.36 3.78 -1.23 0.00 -1.26 -4.97 105.19 104.53 3i8f n GLY 86 Ca 0.12 -0.11 -0.30 0.00 0.00 0.00 0.00 46.02 45.73 3i8f n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3i8f s GLN 87 N 0.00 2.01 -0.30 1.61 -0.21 -0.99 -5.07 119.66 116.71 3i8f s GLN 87 Ca 0.00 0.75 -0.21 0.00 0.02 0.00 0.00 55.36 55.92 3i8f s GLN 87 Cb 0.00 -1.90 0.20 0.00 1.00 0.00 0.00 33.01 32.31 3i8f s GLN 87 CO 0.00 -1.70 1.37 -1.59 -2.12 0.00 0.00 175.29 171.25 3i8f s LYS 88 N -5.07 0.04 -0.55 2.91 -2.85 -1.26 -4.89 119.74 108.07 3i8f s LYS 88 Ca 0.61 0.06 -0.28 0.00 -1.00 0.00 0.00 55.97 55.36 3i8f s LYS 88 Cb -0.15 0.02 0.01 0.00 -2.06 0.00 0.00 37.83 35.65 3i8f s LYS 88 CO 0.55 -0.01 1.42 0.42 0.10 0.00 0.00 175.35 177.83 3i8f s ILE 89 N 0.48 3.79 0.20 3.79 1.01 -1.26 -4.85 121.20 124.37 3i8f s ILE 89 Ca 0.00 0.68 -0.05 0.00 0.00 0.00 0.00 60.65 61.29 3i8f s ILE 89 Cb -0.04 -4.42 0.01 0.00 0.01 0.00 0.00 42.46 38.02 3i8f s ILE 89 CO -0.13 -1.14 1.58 -0.33 0.00 0.00 0.00 174.94 174.92 3i8f h GLU 90 N 11.07 0.75 0.00 2.79 4.39 -1.95 -2.44 114.58 129.19 3i8f h GLU 90 Ca -0.27 -0.35 0.00 0.00 0.34 0.00 0.00 59.36 59.09 3i8f h GLU 90 Cb 1.09 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.73 3i8f h GLU 90 CO 1.17 0.96 0.19 0.00 -1.16 0.00 0.00 179.01 180.17 3i8f n ALA 91 N -2.51 0.62 -0.02 3.43 0.00 -1.26 -1.88 120.51 118.89 3i8f n ALA 91 Ca -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 3i8f n ALA 91 Cb 0.48 -0.60 -0.02 0.00 0.00 0.00 0.00 19.45 19.32 3i8f n ALA 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3i8f n LEU 92 N -1.26 2.20 -4.55 0.00 4.77 -0.95 -4.96 117.00 112.25 3i8f n LEU 92 Ca 0.00 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.66 3i8f n LEU 92 Cb 0.19 -0.14 -0.04 0.00 -2.33 0.00 0.00 43.42 41.09 3i8f n LEU 92 CO 0.00 0.43 1.88 -1.61 -1.33 0.00 0.00 177.39 176.76 3i8f s GLU 93 N -2.08 2.02 0.00 3.23 2.02 -0.79 -5.15 118.70 117.95 3i8f s GLU 93 Ca -0.06 1.24 0.00 0.00 0.02 0.00 0.00 54.97 56.17 3i8f s GLU 93 Cb 0.02 -4.62 0.00 0.00 0.10 0.00 0.00 34.13 29.63 3i8f s GLU 93 CO 0.09 -3.48 0.00 0.41 0.02 0.00 0.00 175.26 172.31