#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9c n ALA 4 N 0.00 0.37 0.57 6.98 0.00 -1.26 -4.85 120.51 122.31 3i9c n ALA 4 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 3i9c n ALA 4 Cb 0.00 0.00 0.43 0.00 0.00 0.00 0.00 19.45 19.88 3i9c n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3i9c n TYR 5 N -1.93 0.38 0.29 0.00 4.02 -1.26 -3.06 117.16 115.59 3i9c n TYR 5 Ca 0.00 0.14 0.15 0.00 -0.01 0.00 0.00 57.90 58.17 3i9c n TYR 5 Cb 0.00 -0.72 0.89 0.00 -0.02 0.00 0.00 39.34 39.49 3i9c n TYR 5 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 176.86 175.41 3i9c h ASP 6 N 0.00 0.00 0.79 7.72 3.32 -2.01 -2.97 116.42 123.26 3i9c h ASP 6 Ca 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 3i9c h ASP 6 Cb 0.39 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.95 3i9c h ASP 6 CO 0.00 0.03 -0.38 0.58 -1.72 0.00 0.00 179.24 177.75 3i9c h VAL 7 N 0.00 0.09 -3.42 -1.35 2.07 -1.92 -3.41 116.25 108.31 3i9c h VAL 7 Ca -0.00 -0.17 -0.54 0.00 0.82 0.00 0.00 66.70 66.81 3i9c h VAL 7 Cb 0.08 0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 29.94 3i9c h VAL 7 CO 0.00 0.01 0.37 -0.63 0.02 0.00 0.00 177.57 177.34 3i9c s ILE 8 N -5.32 4.86 -0.14 4.57 1.09 -1.12 -1.26 121.20 123.88 3i9c s ILE 8 Ca -0.17 2.06 0.07 0.00 -1.10 0.00 0.00 60.65 61.52 3i9c s ILE 8 Cb 0.02 -4.32 -0.14 0.00 -1.06 0.00 0.00 42.46 36.96 3i9c s ILE 8 CO 0.52 0.17 -0.03 0.18 -0.10 0.00 0.00 174.94 175.68 3i9c n LEU 9 N 3.86 1.11 0.00 2.97 4.77 -0.98 -4.95 117.00 123.78 3i9c n LEU 9 Ca 0.06 -0.03 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 3i9c n LEU 9 Cb 0.51 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 3i9c n LEU 9 CO 0.52 0.48 0.00 0.00 -1.33 0.00 0.00 177.39 177.06 3i9c n ALA 10 N -2.65 0.00 -1.80 -1.18 0.00 -1.25 -4.98 120.51 108.64 3i9c n ALA 10 Ca -0.23 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 52.80 3i9c n ALA 10 Cb 0.87 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 20.26 3i9c n ALA 10 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3i9c s PRO 11 N -2.00 4.84 0.00 0.00 0.02 -1.26 -0.38 135.00 136.23 3i9c s PRO 11 Ca 0.00 1.49 -0.27 0.00 0.02 0.00 0.00 61.00 62.24 3i9c s PRO 11 Cb 0.00 -3.29 -0.04 0.00 0.02 0.00 0.00 34.50 31.19 3i9c s PRO 11 CO 0.00 0.49 0.85 0.54 -0.33 0.00 0.00 177.00 178.55 3i9c s VAL 12 N -1.06 4.85 -1.02 3.83 0.11 -1.14 -4.85 120.40 121.12 3i9c s VAL 12 Ca 0.42 1.79 -0.05 0.00 -2.93 0.00 0.00 61.98 61.21 3i9c s VAL 12 Cb -0.26 -4.20 0.27 0.00 -1.53 0.00 0.00 36.38 30.67 3i9c s VAL 12 CO 0.32 0.25 1.10 0.18 -3.33 0.00 0.00 175.10 173.62 3i9c n LEU 13 N 3.50 5.28 -3.68 2.54 4.77 -1.26 -4.78 117.00 123.37 3i9c n LEU 13 Ca 0.02 -5.14 -0.15 0.00 -0.03 0.00 0.00 56.01 50.71 3i9c n LEU 13 Cb 0.51 -1.26 -0.08 0.00 -2.33 0.00 0.00 43.42 40.25 3i9c n LEU 13 CO 0.49 1.55 0.17 -0.55 -1.33 0.00 0.00 177.39 177.72 3i9c s SER 14 N -0.19 -0.39 0.37 -1.43 0.15 -1.26 -5.04 113.70 105.92 3i9c s SER 14 Ca 0.31 0.46 0.19 0.00 0.70 0.00 0.00 55.95 57.61 3i9c s SER 14 Cb -0.03 0.53 1.20 0.00 -1.71 0.00 0.00 66.02 66.00 3i9c s SER 14 CO -0.04 -0.43 1.65 -0.33 1.20 0.00 0.00 173.24 175.30 3i9c h GLU 15 N 3.98 0.23 -0.02 5.44 3.07 -1.98 2.25 114.58 127.55 3i9c h GLU 15 Ca -0.28 -0.01 -0.05 0.00 -0.50 0.00 0.00 59.36 58.52 3i9c h GLU 15 Cb 1.17 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 29.02 3i9c h GLU 15 CO 0.35 0.15 -0.20 -0.22 -1.40 0.00 0.00 179.01 177.69 3i9c h LYS 16 N 0.24 0.04 -0.04 2.33 3.64 -1.97 0.42 116.57 121.23 3i9c h LYS 16 Ca 0.76 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 60.02 3i9c h LYS 16 Cb 1.93 -0.00 0.01 0.00 -0.41 0.00 0.00 32.23 33.75 3i9c h LYS 16 CO -0.56 0.24 -0.40 0.00 -2.27 0.00 0.00 179.45 176.45 3i9c h ALA 17 N 1.77 0.10 0.11 5.00 0.00 0.33 -3.04 119.26 123.53 3i9c h ALA 17 Ca 0.01 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 3i9c h ALA 17 Cb 0.38 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3i9c h ALA 17 CO 0.03 0.23 -0.05 1.88 0.00 0.00 0.00 179.25 181.33 3i9c h TYR 18 N -0.19 -0.14 0.00 0.00 0.05 -0.70 -2.67 116.97 113.31 3i9c h TYR 18 Ca -0.04 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.74 3i9c h TYR 18 Cb 1.09 0.05 0.00 0.00 1.01 0.00 0.00 36.73 38.88 3i9c h TYR 18 CO 0.14 0.33 0.43 0.00 -1.05 0.00 0.00 178.16 178.02 3i9c h ALA 19 N 0.03 1.41 0.00 3.88 0.00 -0.30 2.31 119.26 126.59 3i9c h ALA 19 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3i9c h ALA 19 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3i9c h ALA 19 CO 0.03 -0.41 0.00 0.41 0.00 0.00 0.00 179.25 179.28 3i9c n GLY 20 N -1.27 -1.32 0.07 0.00 0.00 -1.01 -3.50 105.19 98.16 3i9c n GLY 20 Ca -0.01 -0.14 -0.06 0.00 0.00 0.00 0.00 46.02 45.81 3i9c n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3i9c h PHE 21 N 0.00 0.00 -0.75 1.61 0.04 0.38 -2.88 116.94 115.34 3i9c h PHE 21 Ca 0.00 0.00 0.16 0.00 2.80 0.00 0.00 57.97 60.93 3i9c h PHE 21 Cb 0.32 0.00 -0.11 0.00 2.20 0.00 0.00 35.95 38.36 3i9c h PHE 21 CO 0.00 0.94 0.19 0.00 -0.60 0.00 0.00 178.31 178.84 3i9c h ALA 22 N 1.06 0.98 -1.78 2.45 0.00 -1.68 -3.39 119.26 116.90 3i9c h ALA 22 Ca -0.03 0.17 -0.44 0.00 0.00 0.00 0.00 54.91 54.61 3i9c h ALA 22 Cb 1.74 0.22 0.04 0.00 0.00 0.00 0.00 17.79 19.80 3i9c h ALA 22 CO 0.12 -0.34 -0.06 -2.00 0.00 0.00 0.00 179.25 176.98 3i9c s GLU 23 N -6.04 2.55 0.00 0.00 2.56 -1.24 -4.95 118.70 111.59 3i9c s GLU 23 Ca -0.13 -0.84 0.00 0.00 0.00 0.00 0.00 54.97 54.00 3i9c s GLU 23 Cb 0.22 -2.51 0.00 0.00 2.00 0.00 0.00 34.13 33.83 3i9c s GLU 23 CO 0.76 -0.69 1.26 0.41 -0.56 0.00 0.00 175.26 176.44 3i9c n GLY 24 N -2.30 1.87 3.31 -1.50 0.00 -1.26 -4.77 105.19 100.53 3i9c n GLY 24 Ca 0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.67 3i9c n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9c s LYS 25 N 0.35 2.79 -0.21 1.61 1.02 -1.09 -1.42 119.74 122.79 3i9c s LYS 25 Ca 0.00 -1.51 -0.12 0.00 0.02 0.00 0.00 55.97 54.36 3i9c s LYS 25 Cb 0.00 -4.03 -0.05 0.00 -0.52 0.00 0.00 37.83 33.24 3i9c s LYS 25 CO 0.00 -1.09 0.21 0.71 -0.92 0.00 0.00 175.35 174.26 3i9c s TYR 26 N 1.53 3.37 -0.07 3.18 4.12 -0.73 -3.95 117.35 124.80 3i9c s TYR 26 Ca 0.04 0.37 0.05 0.00 0.02 0.00 0.00 57.07 57.55 3i9c s TYR 26 Cb -0.25 -2.29 -0.00 0.00 -1.52 0.00 0.00 41.96 37.90 3i9c s TYR 26 CO 0.03 0.15 -0.22 -0.08 0.02 0.00 0.00 175.55 175.45 3i9c s THR 27 N 0.80 1.88 0.00 -0.71 -1.32 -1.26 -0.89 115.64 114.14 3i9c s THR 27 Ca 0.11 -0.95 0.00 0.00 -1.21 0.00 0.00 61.69 59.64 3i9c s THR 27 Cb -0.13 -1.62 0.00 0.00 -1.51 0.00 0.00 72.50 69.24 3i9c s THR 27 CO 0.03 0.52 0.00 0.49 -2.21 0.00 0.00 174.62 173.45 3i9c n PHE 28 N 3.27 0.00 -3.99 9.09 3.01 -0.86 -2.88 117.46 125.10 3i9c n PHE 28 Ca -0.19 0.00 -0.22 0.00 1.01 0.00 0.00 57.45 58.05 3i9c n PHE 28 Cb 0.52 0.00 -0.05 0.00 -0.01 0.00 0.00 39.48 39.95 3i9c n PHE 28 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 3i9c s TRP 29 N -1.59 2.88 0.30 1.38 0.52 0.49 -2.00 118.94 120.93 3i9c s TRP 29 Ca 0.00 -0.28 -0.16 0.00 0.02 0.00 0.00 56.10 55.69 3i9c s TRP 29 Cb 0.00 -1.62 0.02 0.00 -1.15 0.00 0.00 33.47 30.72 3i9c s TRP 29 CO 0.00 0.33 0.65 0.14 0.02 0.00 0.00 176.95 178.09 3i9c s VAL 30 N -2.30 0.00 0.16 4.03 -7.23 -0.59 -2.33 120.40 112.13 3i9c s VAL 30 Ca 0.38 -1.17 -0.31 0.00 -1.81 0.00 0.00 61.98 59.06 3i9c s VAL 30 Cb -0.05 -2.34 -0.10 0.00 0.56 0.00 0.00 36.38 34.44 3i9c s VAL 30 CO 0.25 0.00 1.65 -2.28 -0.31 0.00 0.00 175.10 174.40 3i9c s HIS 31 N -3.45 2.84 0.22 2.82 2.46 -0.39 -4.31 115.29 115.47 3i9c s HIS 31 Ca 0.17 0.44 -0.12 0.00 0.47 0.00 0.00 55.06 56.02 3i9c s HIS 31 Cb -0.04 -4.02 0.27 0.00 -0.13 0.00 0.00 32.58 28.67 3i9c s HIS 31 CO 0.10 -3.87 1.62 -1.35 -2.47 0.00 0.00 174.74 168.77 3i9c h PRO 32 N 7.20 0.01 -0.12 2.88 0.11 -1.92 0.69 132.00 140.86 3i9c h PRO 32 Ca -0.43 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 3i9c h PRO 32 Cb 1.20 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3i9c h PRO 32 CO 0.93 0.01 0.00 1.63 -0.21 0.00 0.00 178.00 180.36 3i9c n LYS 33 N -5.44 0.90 -2.61 1.05 5.02 -1.26 -4.87 118.16 110.94 3i9c n LYS 33 Ca 0.09 0.00 -0.34 0.00 -2.02 0.00 0.00 58.31 56.03 3i9c n LYS 33 Cb 0.35 -1.06 -0.04 0.00 -0.02 0.00 0.00 35.03 34.26 3i9c n LYS 33 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i9c s ALA 34 N -1.87 2.97 -0.10 7.82 0.00 0.23 -5.05 121.76 125.76 3i9c s ALA 34 Ca 0.00 0.58 -0.02 0.00 0.00 0.00 0.00 51.96 52.52 3i9c s ALA 34 Cb 0.00 -3.23 -0.03 0.00 0.00 0.00 0.00 23.12 19.86 3i9c s ALA 34 CO 0.00 -0.17 0.00 0.99 0.00 0.00 0.00 175.76 176.58 3i9c s THR 35 N -1.94 4.31 -0.44 0.00 2.01 -1.26 -4.97 115.64 113.35 3i9c s THR 35 Ca 0.63 -0.24 0.01 0.00 0.31 0.00 0.00 61.69 62.40 3i9c s THR 35 Cb -0.16 -2.83 0.01 0.00 0.01 0.00 0.00 72.50 69.53 3i9c s THR 35 CO 0.20 0.59 0.76 0.29 -0.69 0.00 0.00 174.62 175.77 3i9c n LYS 36 N 2.36 0.00 -0.07 4.92 5.02 -1.26 -0.01 118.16 129.12 3i9c n LYS 36 Ca -0.18 0.25 -0.10 0.00 -2.02 0.00 0.00 58.31 56.26 3i9c n LYS 36 Cb 0.53 -1.79 -0.08 0.00 -0.02 0.00 0.00 35.03 33.68 3i9c n LYS 36 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3i9c n THR 37 N -1.28 0.89 1.86 -0.18 -1.04 -1.26 -3.77 114.28 109.51 3i9c n THR 37 Ca -0.00 -0.39 0.00 0.00 -2.04 0.00 0.00 64.05 61.62 3i9c n THR 37 Cb 0.27 -0.96 0.01 0.00 -1.82 0.00 0.00 70.33 67.83 3i9c n THR 37 CO 0.00 0.00 0.00 -1.84 -0.64 0.00 0.00 175.07 172.59 3i9c n GLU 38 N -2.84 1.04 -0.00 -2.82 0.28 0.75 -1.96 120.64 115.09 3i9c n GLU 38 Ca -0.26 -0.05 0.06 0.00 -0.16 0.00 0.00 57.16 56.74 3i9c n GLU 38 Cb 0.82 -1.06 -0.08 0.00 1.43 0.00 0.00 31.44 32.55 3i9c n GLU 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 3i9c n ILE 39 N -0.41 0.00 0.05 3.84 5.41 0.99 -3.81 119.36 125.43 3i9c n ILE 39 Ca 0.00 -0.26 -0.03 0.00 1.00 0.00 0.00 62.75 63.47 3i9c n ILE 39 Cb 0.04 0.41 -0.01 0.00 -0.71 0.00 0.00 39.64 39.36 3i9c n ILE 39 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 3i9c h LYS 40 N 0.00 -0.16 -1.01 0.38 3.64 -1.48 -3.10 116.57 114.83 3i9c h LYS 40 Ca 0.00 0.01 0.24 0.00 -1.27 0.00 0.00 60.65 59.63 3i9c h LYS 40 Cb 0.47 0.04 -0.10 0.00 -0.41 0.00 0.00 32.23 32.23 3i9c h LYS 40 CO 0.00 -0.11 0.63 -0.91 -2.27 0.00 0.00 179.45 176.80 3i9c h ASN 41 N -0.53 0.56 0.00 4.20 -0.26 -1.80 -1.38 115.58 116.36 3i9c h ASN 41 Ca -0.02 0.09 0.00 0.00 -0.56 0.00 0.00 56.30 55.81 3i9c h ASN 41 Cb 0.13 -0.01 0.00 0.00 -1.06 0.00 0.00 38.32 37.38 3i9c h ASN 41 CO 0.03 0.15 0.00 0.00 -1.06 0.00 0.00 177.43 176.54 3i9c n ALA 42 N -2.42 -0.03 -0.34 -0.83 0.00 -1.23 -1.42 120.51 114.25 3i9c n ALA 42 Ca 0.24 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.77 3i9c n ALA 42 Cb 0.76 0.15 0.26 0.00 0.00 0.00 0.00 19.45 20.61 3i9c n ALA 42 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 3i9c h VAL 43 N 0.00 0.80 -0.00 0.00 -1.51 -1.43 -3.11 116.25 111.00 3i9c h VAL 43 Ca 0.00 -0.27 0.00 0.00 -1.23 0.00 0.00 66.70 65.20 3i9c h VAL 43 Cb 0.00 -0.08 -0.00 0.00 -2.13 0.00 0.00 31.29 29.08 3i9c h VAL 43 CO 0.00 0.15 -0.01 -0.33 -1.23 0.00 0.00 177.57 176.15 3i9c h GLU 44 N 0.80 -0.01 -1.58 5.19 5.08 -1.05 0.10 114.58 123.11 3i9c h GLU 44 Ca 0.51 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.87 3i9c h GLU 44 Cb 0.66 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.91 3i9c h GLU 44 CO -0.33 -0.00 0.00 0.25 -1.00 0.00 0.00 179.01 177.93 3i9c n THR 45 N -2.54 1.08 0.00 1.13 -2.24 -0.50 -0.45 114.28 110.76 3i9c n THR 45 Ca -0.00 -0.17 0.00 0.00 -2.27 0.00 0.00 64.05 61.61 3i9c n THR 45 Cb 0.00 -1.10 0.00 0.00 -2.10 0.00 0.00 70.33 67.14 3i9c n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3i9c n ALA 46 N 1.07 1.50 -0.04 6.98 0.00 -0.73 -4.86 120.51 124.43 3i9c n ALA 46 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i9c n ALA 46 Cb 0.37 0.06 0.00 0.00 0.00 0.00 0.00 19.45 19.89 3i9c n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3i9c n PHE 47 N -1.13 0.00 -3.59 0.00 3.01 0.28 -5.04 117.46 111.00 3i9c n PHE 47 Ca 0.00 -0.27 -0.25 0.00 1.01 0.00 0.00 57.45 57.94 3i9c n PHE 47 Cb 0.09 -0.03 0.03 0.00 -0.01 0.00 0.00 39.48 39.56 3i9c n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3i9c n LYS 48 N -0.27 -1.28 -4.17 -1.08 4.01 0.41 -4.96 118.16 110.82 3i9c n LYS 48 Ca 0.00 0.70 -0.13 0.00 -0.51 0.00 0.00 58.31 58.37 3i9c n LYS 48 Cb 0.15 -4.03 -0.08 0.00 -0.51 0.00 0.00 35.03 30.56 3i9c n LYS 48 CO 0.00 0.00 0.00 0.14 -1.11 0.00 0.00 177.40 176.43 3i9c s VAL 49 N -3.28 0.00 -0.19 -0.18 -7.23 -1.23 -4.98 120.40 103.32 3i9c s VAL 49 Ca 0.30 -1.84 -0.19 0.00 -1.81 0.00 0.00 61.98 58.43 3i9c s VAL 49 Cb -0.11 -2.47 -0.16 0.00 0.56 0.00 0.00 36.38 34.21 3i9c s VAL 49 CO 0.85 0.00 0.18 0.11 -0.31 0.00 0.00 175.10 175.93 3i9c h LYS 50 N 2.39 0.00 -4.98 4.82 1.79 -1.92 -3.41 116.57 115.27 3i9c h LYS 50 Ca -0.31 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.16 3i9c h LYS 50 Cb 1.25 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.87 3i9c h LYS 50 CO 0.45 0.77 -1.07 0.28 -1.08 0.00 0.00 179.45 178.80 3i9c n VAL 51 N -4.50-11.70 0.78 0.50 0.31 -1.26 -4.82 118.33 97.63 3i9c n VAL 51 Ca -0.24 1.95 0.11 0.00 -0.01 0.00 0.00 64.34 66.15 3i9c n VAL 51 Cb 0.56 -6.70 0.09 0.00 -0.91 0.00 0.00 33.84 26.88 3i9c n VAL 51 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 3i9c n VAL 52 N 0.87 0.10 -3.72 2.52 3.14 0.77 -4.85 118.33 117.17 3i9c n VAL 52 Ca -0.09 -0.13 -0.12 0.00 -2.96 0.00 0.00 64.34 61.04 3i9c n VAL 52 Cb 0.14 0.31 -0.13 0.00 -1.06 0.00 0.00 33.84 33.10 3i9c n VAL 52 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 3i9c s LYS 53 N -3.10 0.25 -0.08 1.45 2.36 -1.11 -4.99 119.74 114.51 3i9c s LYS 53 Ca 0.07 0.59 0.04 0.00 -2.55 0.00 0.00 55.97 54.12 3i9c s LYS 53 Cb 0.16 -0.10 -0.00 0.00 -1.05 0.00 0.00 37.83 36.84 3i9c s LYS 53 CO 0.77 -0.16 -0.23 0.08 1.55 0.00 0.00 175.35 177.36 3i9c s VAL 54 N 1.30 1.93 -0.01 4.02 1.01 -1.26 0.60 120.40 127.98 3i9c s VAL 54 Ca -0.09 -0.96 0.07 0.00 0.00 0.00 0.00 61.98 61.00 3i9c s VAL 54 Cb -0.10 -1.66 -0.02 0.00 0.00 0.00 0.00 36.38 34.60 3i9c s VAL 54 CO -0.10 0.53 -0.22 0.20 0.00 0.00 0.00 175.10 175.52 3i9c s ASN 55 N 0.25 2.60 0.29 3.32 0.02 -0.44 -4.95 114.94 116.04 3i9c s ASN 55 Ca -0.15 -0.41 0.04 0.00 -1.02 0.00 0.00 52.86 51.33 3i9c s ASN 55 Cb -0.17 -0.29 -0.06 0.00 0.02 0.00 0.00 41.25 40.76 3i9c s ASN 55 CO 0.07 0.27 0.02 0.42 0.02 0.00 0.00 177.10 177.90 3i9c s THR 56 N -0.54 1.21 -0.23 1.60 -4.23 -1.26 0.31 115.64 112.50 3i9c s THR 56 Ca 0.09 -2.03 -0.29 0.00 -1.18 0.00 0.00 61.69 58.28 3i9c s THR 56 Cb -0.09 -2.62 0.16 0.00 1.34 0.00 0.00 72.50 71.29 3i9c s THR 56 CO -0.01 -0.13 1.18 -1.48 -0.54 0.00 0.00 174.62 173.64 3i9c s LEU 57 N -3.43 -0.23 0.07 4.79 2.34 -1.19 -5.00 118.68 116.04 3i9c s LEU 57 Ca 0.33 0.29 -0.01 0.00 0.06 0.00 0.00 54.13 54.81 3i9c s LEU 57 Cb 0.07 1.51 -0.04 0.00 -0.56 0.00 0.00 46.19 47.17 3i9c s LEU 57 CO 0.13 -0.18 0.23 -1.00 -1.06 0.00 0.00 176.35 174.47 3i9c s HIS 58 N -0.83 3.52 -0.25 3.48 3.76 -1.26 -1.87 115.29 121.83 3i9c s HIS 58 Ca 0.03 0.29 0.02 0.00 -0.15 0.00 0.00 55.06 55.25 3i9c s HIS 58 Cb -0.02 -1.79 0.06 0.00 1.11 0.00 0.00 32.58 31.95 3i9c s HIS 58 CO -0.04 0.57 -0.09 0.08 -0.85 0.00 0.00 174.74 174.41 3i9c s VAL 59 N -1.52 1.98 -1.30 -0.90 1.01 0.12 -4.91 120.40 114.88 3i9c s VAL 59 Ca 0.36 -1.51 0.00 0.00 0.00 0.00 0.00 61.98 60.83 3i9c s VAL 59 Cb -0.13 -2.13 0.00 0.00 0.00 0.00 0.00 36.38 34.12 3i9c s VAL 59 CO 0.27 -0.05 0.00 0.54 0.00 0.00 0.00 175.10 175.87 3i9c n ARG 60 N 4.50 0.00 -0.76 2.72 1.74 -1.26 -1.18 116.66 122.42 3i9c n ARG 60 Ca -0.13 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.95 3i9c n ARG 60 Cb 0.43 -0.97 0.00 0.00 -1.02 0.00 0.00 32.46 30.90 3i9c n ARG 60 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3i9c n GLY 61 N -0.19 0.00 3.24 -0.13 0.00 -1.26 -4.69 105.19 102.15 3i9c n GLY 61 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 3i9c n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i9c n LYS 62 N 1.46 -0.53 -4.02 1.61 5.02 -1.26 -4.38 118.16 116.07 3i9c n LYS 62 Ca 0.00 -0.13 -0.31 0.00 -2.02 0.00 0.00 58.31 55.85 3i9c n LYS 62 Cb 0.00 -1.52 -0.15 0.00 -0.02 0.00 0.00 35.03 33.34 3i9c n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 3i9c s LYS 63 N -3.02 2.07 0.32 1.97 0.00 -1.26 0.55 119.74 120.36 3i9c s LYS 63 Ca 0.50 -1.08 0.03 0.00 0.00 0.00 0.00 55.97 55.42 3i9c s LYS 63 Cb -0.14 -2.66 -0.06 0.00 0.00 0.00 0.00 37.83 34.97 3i9c s LYS 63 CO 0.70 -0.52 0.08 0.15 0.00 0.00 0.00 175.35 175.76 3i9c s LYS 64 N 1.27 1.62 0.04 1.78 1.02 -0.77 -4.91 119.74 119.80 3i9c s LYS 64 Ca -0.05 -1.90 0.01 0.00 0.02 0.00 0.00 55.97 54.04 3i9c s LYS 64 Cb -0.18 -0.69 -0.03 0.00 -0.52 0.00 0.00 37.83 36.41 3i9c s LYS 64 CO -0.07 -0.24 -0.05 -0.98 -0.92 0.00 0.00 175.35 173.09 3i9c s ARG 65 N -3.91 0.50 -0.82 1.68 1.70 -1.26 -3.54 118.95 113.29 3i9c s ARG 65 Ca 0.36 -0.86 0.02 0.00 -0.47 0.00 0.00 55.73 54.77 3i9c s ARG 65 Cb 0.08 -0.03 0.26 0.00 -0.57 0.00 0.00 34.95 34.69 3i9c s ARG 65 CO 0.15 -0.03 0.99 -0.11 -1.08 0.00 0.00 175.30 175.22 3i9c n LEU 66 N 1.08 4.69 -1.23 -1.89 0.00 -1.20 -5.00 117.00 113.46 3i9c n LEU 66 Ca -0.20 -5.32 0.00 0.00 0.00 0.00 0.00 56.01 50.48 3i9c n LEU 66 Cb 0.57 -0.93 0.00 0.00 0.00 0.00 0.00 43.42 43.06 3i9c n LEU 66 CO 0.23 1.86 -0.36 0.61 0.00 0.00 0.00 177.39 179.73 3i9c n GLY 67 N 1.23 -4.08 2.73 -3.96 0.00 -1.26 -4.41 105.19 95.44 3i9c n GLY 67 Ca 0.27 -0.87 0.00 0.00 0.00 0.00 0.00 46.02 45.43 3i9c n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i9c n ARG 68 N -1.49 0.00 -3.13 1.61 0.63 -1.26 -4.52 116.66 108.49 3i9c n ARG 68 Ca 0.00 0.00 -0.43 0.00 -0.92 0.00 0.00 57.85 56.50 3i9c n ARG 68 Cb 0.15 0.00 -0.07 0.00 0.45 0.00 0.00 32.46 32.99 3i9c n ARG 68 CO 0.00 0.00 0.00 -0.47 -2.51 0.00 0.00 177.63 174.65 3i9c s TYR 69 N 0.00 3.07 0.00 -0.14 6.14 -1.26 -5.04 117.35 120.12 3i9c s TYR 69 Ca 0.00 -0.11 0.00 0.00 0.64 0.00 0.00 57.07 57.60 3i9c s TYR 69 Cb 0.00 -3.30 0.00 0.00 0.42 0.00 0.00 41.96 39.08 3i9c s TYR 69 CO 0.00 -0.86 0.00 1.28 0.64 0.00 0.00 175.55 176.61 3i9c n LEU 70 N 6.19 0.00 0.00 6.97 4.32 -1.26 -3.23 117.00 129.99 3i9c n LEU 70 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.97 3i9c n LEU 70 Cb 0.48 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.28 3i9c n LEU 70 CO 0.53 0.00 0.00 0.61 -1.22 0.00 0.00 177.39 177.31 3i9c n GLY 71 N 1.56 2.15 3.20 -0.72 0.00 -1.23 -4.63 105.19 105.53 3i9c n GLY 71 Ca 0.00 -2.18 -0.09 0.00 0.00 0.00 0.00 46.02 43.75 3i9c n GLY 71 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i9c s LYS 72 N -1.79 0.94 0.54 1.61 -2.85 -1.26 -1.84 119.74 115.10 3i9c s LYS 72 Ca 0.00 -1.27 -0.08 0.00 -1.00 0.00 0.00 55.97 53.61 3i9c s LYS 72 Cb 0.00 0.29 -0.04 0.00 -2.06 0.00 0.00 37.83 36.02 3i9c s LYS 72 CO 0.00 -0.29 0.91 1.03 0.10 0.00 0.00 175.35 177.10 3i9c s ARG 73 N -3.98 3.59 0.46 1.78 0.52 0.19 -4.89 118.95 116.62 3i9c s ARG 73 Ca 0.17 0.49 -0.22 0.00 -0.52 0.00 0.00 55.73 55.65 3i9c s ARG 73 Cb 0.06 -2.23 -0.08 0.00 0.52 0.00 0.00 34.95 33.22 3i9c s ARG 73 CO -0.02 -0.37 1.10 -1.25 0.02 0.00 0.00 175.30 174.78 3i9c s PRO 74 N -4.90 3.81 0.32 3.54 0.04 -1.26 -4.61 135.00 131.93 3i9c s PRO 74 Ca 0.51 1.60 -0.03 0.00 0.04 0.00 0.00 61.00 63.12 3i9c s PRO 74 Cb -0.11 -2.32 -0.04 0.00 0.04 0.00 0.00 34.50 32.07 3i9c s PRO 74 CO 0.48 -0.47 0.56 0.16 0.04 0.00 0.00 177.00 177.78 3i9c s ASP 75 N -1.60 6.38 0.00 6.66 -4.77 -1.26 -4.39 116.67 117.69 3i9c s ASP 75 Ca 0.64 0.64 0.00 0.00 -3.30 0.00 0.00 52.55 50.53 3i9c s ASP 75 Cb -0.24 -2.11 0.00 0.00 -1.09 0.00 0.00 42.92 39.48 3i9c s ASP 75 CO 0.29 -0.25 0.00 0.54 0.70 0.00 0.00 175.17 176.45 3i9c n ARG 76 N -1.27 1.29 -3.65 2.11 3.00 -0.32 -4.88 116.66 112.93 3i9c n ARG 76 Ca -0.03 0.00 -0.09 0.00 -0.01 0.00 0.00 57.85 57.72 3i9c n ARG 76 Cb 0.55 0.00 -0.08 0.00 0.00 0.00 0.00 32.46 32.93 3i9c n ARG 76 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.63 176.04 3i9c s LYS 77 N 1.14 0.67 0.55 5.56 -2.85 -1.26 0.14 119.74 123.68 3i9c s LYS 77 Ca 0.00 1.08 0.02 0.00 -1.00 0.00 0.00 55.97 56.06 3i9c s LYS 77 Cb 0.00 0.16 0.04 0.00 -2.06 0.00 0.00 37.83 35.97 3i9c s LYS 77 CO 0.00 -0.14 0.78 0.15 0.10 0.00 0.00 175.35 176.24 3i9c s LYS 78 N 1.30 2.49 -0.20 1.78 1.02 -0.78 -1.55 119.74 123.80 3i9c s LYS 78 Ca -0.08 -0.86 -0.15 0.00 0.02 0.00 0.00 55.97 54.90 3i9c s LYS 78 Cb -0.05 -2.50 0.06 0.00 -0.52 0.00 0.00 37.83 34.81 3i9c s LYS 78 CO -0.14 -0.74 0.50 0.00 -0.92 0.00 0.00 175.35 174.05 3i9c s ALA 79 N -2.76 -1.27 -0.24 5.17 0.00 -0.85 -3.14 121.76 118.67 3i9c s ALA 79 Ca 0.58 1.59 0.02 0.00 0.00 0.00 0.00 51.96 54.16 3i9c s ALA 79 Cb -0.10 -0.94 0.05 0.00 0.00 0.00 0.00 23.12 22.14 3i9c s ALA 79 CO 0.38 -0.27 -0.11 0.96 0.00 0.00 0.00 175.76 176.73 3i9c s ILE 80 N 0.81 2.05 -0.20 0.00 -4.36 0.15 -2.02 121.20 117.64 3i9c s ILE 80 Ca -0.04 -1.48 -0.18 0.00 -0.26 0.00 0.00 60.65 58.69 3i9c s ILE 80 Cb -0.05 -2.15 -0.03 0.00 1.25 0.00 0.00 42.46 41.48 3i9c s ILE 80 CO -0.06 0.03 0.48 0.68 0.24 0.00 0.00 174.94 176.31 3i9c s VAL 81 N 1.17 5.14 -0.88 8.37 -7.23 -0.07 -1.33 120.40 125.57 3i9c s VAL 81 Ca -0.07 0.87 -0.17 0.00 -1.81 0.00 0.00 61.98 60.81 3i9c s VAL 81 Cb -0.19 -3.80 0.16 0.00 0.56 0.00 0.00 36.38 33.11 3i9c s VAL 81 CO -0.06 0.20 0.99 -1.58 -0.31 0.00 0.00 175.10 174.34 3i9c s GLN 82 N 1.52 3.58 0.26 4.82 2.00 0.20 -1.77 119.66 130.27 3i9c s GLN 82 Ca 0.22 -1.98 -0.29 0.00 -2.00 0.00 0.00 55.36 51.31 3i9c s GLN 82 Cb -0.15 -4.72 -0.09 0.00 0.80 0.00 0.00 33.01 28.84 3i9c s GLN 82 CO 0.09 -1.60 1.19 0.54 -0.50 0.00 0.00 175.29 175.01 3i9c s VAL 83 N 1.83 3.30 0.29 1.34 0.11 -0.51 -0.16 120.40 126.60 3i9c s VAL 83 Ca 0.27 1.23 -0.14 0.00 -2.93 0.00 0.00 61.98 60.41 3i9c s VAL 83 Cb -0.07 -3.78 -0.10 0.00 -1.53 0.00 0.00 36.38 30.89 3i9c s VAL 83 CO -0.09 0.26 0.02 0.00 -3.33 0.00 0.00 175.10 171.96 3i9c n ALA 84 N 1.55 -2.49 -1.70 1.54 0.00 -1.26 -4.75 120.51 113.40 3i9c n ALA 84 Ca 0.01 0.05 -0.44 0.00 0.00 0.00 0.00 53.44 53.06 3i9c n ALA 84 Cb 0.44 -0.98 -0.03 0.00 0.00 0.00 0.00 19.45 18.87 3i9c n ALA 84 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3i9c n PRO 85 N 0.93 2.45 0.00 0.00 -0.02 -1.26 -2.82 135.00 134.29 3i9c n PRO 85 Ca 0.07 0.88 0.00 0.00 -2.02 0.00 0.00 63.50 62.43 3i9c n PRO 85 Cb 0.28 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.09 3i9c n PRO 85 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i9c n GLY 86 N 3.48 2.74 3.27 -1.23 0.00 -1.26 -5.03 105.19 107.15 3i9c n GLY 86 Ca 0.16 -0.66 -0.30 0.00 0.00 0.00 0.00 46.02 45.21 3i9c n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3i9c n GLN 87 N 0.00 -1.96 0.00 1.61 6.02 -1.13 -5.05 117.38 116.88 3i9c n GLN 87 Ca 0.00 -0.56 0.00 0.00 -0.01 0.00 0.00 57.00 56.43 3i9c n GLN 87 Cb 0.00 -1.73 0.00 0.00 1.02 0.00 0.00 30.24 29.53 3i9c n GLN 87 CO 0.00 0.00 0.00 0.36 -1.01 0.00 0.00 177.06 176.41 3i9c n LYS 88 N -2.55 0.00 -3.39 -1.09 2.85 -1.26 -4.91 118.16 107.82 3i9c n LYS 88 Ca 0.02 0.00 -0.44 0.00 -1.05 0.00 0.00 58.31 56.83 3i9c n LYS 88 Cb 0.59 0.00 -0.07 0.00 -0.65 0.00 0.00 35.03 34.90 3i9c n LYS 88 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 3i9c s ILE 89 N -2.00 5.21 0.22 0.58 1.01 -1.26 -4.93 121.20 120.03 3i9c s ILE 89 Ca 0.00 -1.11 -0.08 0.00 0.00 0.00 0.00 60.65 59.46 3i9c s ILE 89 Cb 0.00 -4.13 0.18 0.00 0.01 0.00 0.00 42.46 38.52 3i9c s ILE 89 CO 0.00 -0.60 1.83 -0.33 0.00 0.00 0.00 174.94 175.84 3i9c h GLU 90 N 8.76 1.18 -0.90 2.79 4.39 -1.97 -2.62 114.58 126.22 3i9c h GLU 90 Ca -0.28 -0.16 0.14 0.00 0.34 0.00 0.00 59.36 59.40 3i9c h GLU 90 Cb 1.11 -0.22 -0.15 0.00 -0.10 0.00 0.00 28.75 29.39 3i9c h GLU 90 CO 0.89 0.89 -0.34 0.00 -1.16 0.00 0.00 179.01 179.29 3i9c n ALA 91 N -2.40 -0.09 0.02 3.43 0.00 -1.26 -0.77 120.51 119.44 3i9c n ALA 91 Ca 0.08 0.90 -0.13 0.00 0.00 0.00 0.00 53.44 54.30 3i9c n ALA 91 Cb 0.12 -0.41 -0.09 0.00 0.00 0.00 0.00 19.45 19.06 3i9c n ALA 91 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3i9c h LEU 92 N 0.00 -0.08 -9.38 0.00 3.38 -1.91 -3.43 115.31 103.89 3i9c h LEU 92 Ca 0.32 -0.43 -0.54 0.00 0.09 0.00 0.00 57.88 57.33 3i9c h LEU 92 Cb 0.54 0.02 0.02 0.00 0.09 0.00 0.00 40.66 41.34 3i9c h LEU 92 CO -0.89 0.41 1.21 -0.62 0.09 0.00 0.00 178.44 178.63 3i9c n GLU 93 N -4.90 2.83 0.00 1.13 1.02 0.05 -5.16 120.64 115.61 3i9c n GLU 93 Ca -0.08 1.04 0.00 0.00 -0.02 0.00 0.00 57.16 58.09 3i9c n GLU 93 Cb 0.25 -2.98 0.00 0.00 -0.02 0.00 0.00 31.44 28.70 3i9c n GLU 93 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72