#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9c s LYS 2 N 0.00 0.59 0.22 0.03 1.02 -1.26 -5.15 119.74 115.20 3i9c s LYS 2 Ca 0.00 1.44 -0.28 0.00 0.02 0.00 0.00 55.97 57.15 3i9c s LYS 2 Cb 0.00 0.81 -0.16 0.00 -0.52 0.00 0.00 37.83 37.95 3i9c s LYS 2 CO 0.00 -0.20 0.62 2.41 -0.92 0.00 0.00 175.35 177.26 3i9c n THR 3 N 5.34 1.98 -2.49 2.17 -1.04 -1.26 -4.90 114.28 114.08 3i9c n THR 3 Ca -0.13 -0.50 -0.41 0.00 -2.04 0.00 0.00 64.05 60.97 3i9c n THR 3 Cb 0.50 -0.22 -0.04 0.00 -1.82 0.00 0.00 70.33 68.75 3i9c n THR 3 CO 0.00 0.00 0.00 -0.47 -0.64 0.00 0.00 175.07 173.96 3i9c s TYR 4 N -1.03 3.57 -0.12 -1.42 5.04 -1.26 -5.07 117.35 117.07 3i9c s TYR 4 Ca 0.63 1.58 0.03 0.00 -2.44 0.00 0.00 57.07 56.87 3i9c s TYR 4 Cb -0.87 -3.30 0.00 0.00 0.35 0.00 0.00 41.96 38.14 3i9c s TYR 4 CO 0.57 -0.68 -0.22 0.08 -1.34 0.00 0.00 175.55 173.96 3i9c s VAL 5 N -0.27 2.18 0.43 3.14 1.01 -1.26 -5.10 120.40 120.53 3i9c s VAL 5 Ca 0.49 -0.96 -0.25 0.00 0.00 0.00 0.00 61.98 61.27 3i9c s VAL 5 Cb -0.30 -1.86 -0.08 0.00 0.00 0.00 0.00 36.38 34.15 3i9c s VAL 5 CO 0.35 0.55 1.23 -2.16 0.00 0.00 0.00 175.10 175.08 3i9c s PRO 6 N 0.51 3.87 0.55 2.72 0.04 -1.26 -5.05 135.00 136.37 3i9c s PRO 6 Ca -0.14 1.97 -0.05 0.00 0.04 0.00 0.00 61.00 62.82 3i9c s PRO 6 Cb -0.17 -2.60 0.12 0.00 0.04 0.00 0.00 34.50 31.89 3i9c s PRO 6 CO 0.05 -0.51 0.75 1.63 0.04 0.00 0.00 177.00 178.95 3i9c n LYS 7 N -0.14 -0.32 -1.55 4.56 4.76 -1.26 -4.89 118.16 119.32 3i9c n LYS 7 Ca 0.05 -1.56 -0.23 0.00 -2.87 0.00 0.00 58.31 53.70 3i9c n LYS 7 Cb 0.46 -0.64 -0.06 0.00 -1.84 0.00 0.00 35.03 32.95 3i9c n LYS 7 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 3i9c n GLN 8 N -2.49 0.74 -2.75 1.97 1.13 -1.26 -4.89 117.38 109.83 3i9c n GLN 8 Ca 0.11 -0.48 -0.42 0.00 -1.94 0.00 0.00 57.00 54.27 3i9c n GLN 8 Cb 0.38 -3.52 -0.03 0.00 0.11 0.00 0.00 30.24 27.18 3i9c n GLN 8 CO 0.00 0.00 0.00 0.14 -1.44 0.00 0.00 177.06 175.76 3i9c s VAL 9 N 13.47 4.85 0.12 5.09 -7.23 -1.26 -5.00 120.40 130.44 3i9c s VAL 9 Ca 0.96 1.95 -0.31 0.00 -1.81 0.00 0.00 61.98 62.77 3i9c s VAL 9 Cb -0.18 -4.27 -0.10 0.00 0.56 0.00 0.00 36.38 32.39 3i9c s VAL 9 CO 0.17 0.08 1.73 -0.70 -0.31 0.00 0.00 175.10 176.07 3i9c s GLU 10 N 1.61 4.16 0.33 4.82 2.56 -1.26 -4.92 118.70 126.00 3i9c s GLU 10 Ca 0.47 2.48 -0.29 0.00 0.00 0.00 0.00 54.97 57.63 3i9c s GLU 10 Cb -0.19 -3.49 -0.11 0.00 2.00 0.00 0.00 34.13 32.34 3i9c s GLU 10 CO 0.20 -0.77 1.47 -1.25 -0.56 0.00 0.00 175.26 174.36 3i9c s PRO 11 N 2.36 4.18 0.37 4.30 0.04 -1.26 -5.04 135.00 139.95 3i9c s PRO 11 Ca 0.77 2.48 0.07 0.00 0.04 0.00 0.00 61.00 64.35 3i9c s PRO 11 Cb -0.44 -3.02 -0.00 0.00 0.04 0.00 0.00 34.50 31.08 3i9c s PRO 11 CO 0.34 -0.48 0.48 0.50 0.04 0.00 0.00 177.00 177.88 3i9c s ARG 12 N -1.43 2.92 0.52 4.56 3.52 -1.26 -5.01 118.95 122.77 3i9c s ARG 12 Ca 0.55 -1.17 0.01 0.00 -0.13 0.00 0.00 55.73 54.99 3i9c s ARG 12 Cb -0.45 -2.73 -0.00 0.00 -1.56 0.00 0.00 34.95 30.21 3i9c s ARG 12 CO 0.55 -0.08 0.01 -1.58 -0.81 0.00 0.00 175.30 173.39 3i9c s TRP 13 N -2.28 1.77 0.08 5.12 0.52 -1.26 -2.43 118.94 120.46 3i9c s TRP 13 Ca 0.49 -1.02 -0.26 0.00 0.02 0.00 0.00 56.10 55.33 3i9c s TRP 13 Cb -0.09 -1.56 0.08 0.00 -1.15 0.00 0.00 33.47 30.75 3i9c s TRP 13 CO 0.31 0.17 0.81 0.08 0.02 0.00 0.00 176.95 178.34 3i9c s VAL 14 N -2.92 0.00 -0.14 4.03 1.01 -1.04 -4.52 120.40 116.82 3i9c s VAL 14 Ca 0.03 -0.15 -0.04 0.00 0.00 0.00 0.00 61.98 61.82 3i9c s VAL 14 Cb 0.00 -1.20 0.07 0.00 0.00 0.00 0.00 36.38 35.25 3i9c s VAL 14 CO 0.02 0.00 0.19 -0.22 0.00 0.00 0.00 175.10 175.08 3i9c s LEU 15 N -2.64 -0.09 0.15 3.92 1.98 -1.15 -2.24 118.68 118.61 3i9c s LEU 15 Ca 0.05 0.11 0.06 0.00 -2.89 0.00 0.00 54.13 51.47 3i9c s LEU 15 Cb -0.01 0.33 -0.04 0.00 0.66 0.00 0.00 46.19 47.13 3i9c s LEU 15 CO -0.08 -0.28 0.03 -0.63 -1.89 0.00 0.00 176.35 173.51 3i9c s ILE 16 N 2.31 4.00 0.00 6.68 -1.09 0.32 -2.20 121.20 131.22 3i9c s ILE 16 Ca 0.04 -1.21 0.00 0.00 -2.23 0.00 0.00 60.65 57.25 3i9c s ILE 16 Cb -0.14 -2.99 0.00 0.00 -1.58 0.00 0.00 42.46 37.76 3i9c s ILE 16 CO -0.08 -0.04 0.00 -0.67 -1.23 0.00 0.00 174.94 172.91 3i9c n ASP 17 N 0.02 0.00 0.00 3.58 4.64 -1.26 -2.59 116.55 120.95 3i9c n ASP 17 Ca -0.10 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.31 3i9c n ASP 17 Cb 0.54 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.62 3i9c n ASP 17 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 3i9c n ALA 18 N -3.00 0.00 -1.55 -1.67 0.00 -1.26 -2.98 120.51 110.06 3i9c n ALA 18 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 53.44 52.99 3i9c n ALA 18 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 3i9c n ALA 18 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3i9c n GLU 19 N 0.00 1.04 0.00 0.00 0.28 -1.24 -0.40 120.64 120.32 3i9c n GLU 19 Ca 0.00 0.36 0.00 0.00 -0.16 0.00 0.00 57.16 57.36 3i9c n GLU 19 Cb 0.00 -1.65 0.00 0.00 1.43 0.00 0.00 31.44 31.22 3i9c n GLU 19 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3i9c n GLY 20 N 1.40 1.74 3.78 -1.84 0.00 -0.08 -4.92 105.19 105.27 3i9c n GLY 20 Ca 0.11 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 3i9c n GLY 20 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9c s LYS 21 N 0.00 3.61 0.16 1.61 -0.14 0.46 -4.39 119.74 121.05 3i9c s LYS 21 Ca 0.00 1.52 -0.30 0.00 -1.36 0.00 0.00 55.97 55.83 3i9c s LYS 21 Cb 0.00 -2.10 -0.07 0.00 -1.68 0.00 0.00 37.83 33.98 3i9c s LYS 21 CO 0.00 -0.62 0.96 0.99 -0.76 0.00 0.00 175.35 175.92 3i9c s THR 22 N -1.83 4.33 0.00 2.17 2.01 -1.26 0.33 115.64 121.39 3i9c s THR 22 Ca 0.69 2.06 0.00 0.00 0.31 0.00 0.00 61.69 64.75 3i9c s THR 22 Cb -0.21 -4.32 0.00 0.00 0.01 0.00 0.00 72.50 67.98 3i9c s THR 22 CO 0.25 0.38 0.77 -0.11 -0.69 0.00 0.00 174.62 175.22 3i9c n LEU 23 N 2.32 0.00 0.14 4.42 7.94 -0.13 -2.25 117.00 129.44 3i9c n LEU 23 Ca 0.01 0.77 -0.13 0.00 -1.11 0.00 0.00 56.01 55.55 3i9c n LEU 23 Cb 0.48 -0.27 -0.08 0.00 0.53 0.00 0.00 43.42 44.08 3i9c n LEU 23 CO 0.51 -0.27 0.51 1.23 -1.11 0.00 0.00 177.39 178.26 3i9c h GLY 24 N 0.00 -1.17 0.00 -3.96 0.00 -1.95 -2.84 103.07 93.16 3i9c h GLY 24 Ca 0.00 0.59 0.00 0.00 0.00 0.00 0.00 47.33 47.92 3i9c h GLY 24 CO 0.00 -0.32 0.00 0.54 0.00 0.00 0.00 176.54 176.76 3i9c n ARG 25 N -4.81 0.00 -0.39 4.80 5.12 -1.24 0.36 116.66 120.50 3i9c n ARG 25 Ca -0.08 0.66 0.34 0.00 -1.93 0.00 0.00 57.85 56.84 3i9c n ARG 25 Cb 0.34 -1.04 0.61 0.00 -1.16 0.00 0.00 32.46 31.20 3i9c n ARG 25 CO 0.00 0.00 0.00 1.25 -1.93 0.00 0.00 177.63 176.95 3i9c h LEU 26 N 0.00 0.31 -0.72 0.55 5.85 -1.48 0.83 115.31 120.65 3i9c h LEU 26 Ca 0.00 0.18 0.02 0.00 0.84 0.00 0.00 57.88 58.92 3i9c h LEU 26 Cb 0.00 0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.16 3i9c h LEU 26 CO 0.00 -0.26 0.47 0.00 -0.34 0.00 0.00 178.44 178.31 3i9c h ALA 27 N 1.76 0.93 0.10 1.25 0.00 0.17 -1.76 119.26 121.71 3i9c h ALA 27 Ca 0.82 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 55.70 3i9c h ALA 27 Cb 2.36 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 19.85 3i9c h ALA 27 CO -0.56 0.29 -0.37 1.15 0.00 0.00 0.00 179.25 179.76 3i9c h THR 28 N 0.93 0.00 -0.60 0.00 2.02 0.12 -0.43 112.91 114.96 3i9c h THR 28 Ca 0.28 0.00 0.12 0.00 0.77 0.00 0.00 66.41 67.58 3i9c h THR 28 Cb -0.05 0.00 -0.10 0.00 -1.74 0.00 0.00 68.15 66.26 3i9c h THR 28 CO -0.08 0.00 -0.03 0.11 0.37 0.00 0.00 175.52 175.89 3i9c h LYS 29 N -0.54 0.09 -0.01 6.66 1.79 -1.45 -2.28 116.57 120.83 3i9c h LYS 29 Ca -0.01 -0.01 0.01 0.00 -2.18 0.00 0.00 60.65 58.47 3i9c h LYS 29 Cb 0.54 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.16 3i9c h LYS 29 CO -0.19 0.06 -0.03 0.82 -1.08 0.00 0.00 179.45 179.03 3i9c h ILE 30 N 0.09 0.92 -0.02 1.86 2.04 -1.01 -2.65 117.51 118.74 3i9c h ILE 30 Ca 0.31 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.20 3i9c h ILE 30 Cb 0.49 0.92 -0.06 0.00 -0.74 0.00 0.00 36.82 37.43 3i9c h ILE 30 CO -0.53 0.00 -0.40 0.00 0.00 0.00 0.00 178.15 177.22 3i9c h ALA 31 N 0.96 -0.62 -0.05 1.87 0.00 -0.54 0.65 119.26 121.53 3i9c h ALA 31 Ca 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.91 3i9c h ALA 31 Cb 0.07 0.72 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 3i9c h ALA 31 CO -0.04 -0.93 0.14 1.79 0.00 0.00 0.00 179.25 180.21 3i9c h THR 32 N -0.55 0.17 0.20 0.00 1.35 -1.39 0.24 112.91 112.94 3i9c h THR 32 Ca 0.05 0.00 -0.35 0.00 -0.55 0.00 0.00 66.41 65.57 3i9c h THR 32 Cb 0.63 0.87 0.02 0.00 -1.73 0.00 0.00 68.15 67.94 3i9c h THR 32 CO -0.32 0.00 -1.68 0.25 -0.25 0.00 0.00 175.52 173.52 3i9c h LEU 33 N 0.00 0.67 -1.43 3.87 5.85 -0.80 -3.26 115.31 120.22 3i9c h LEU 33 Ca 0.02 -0.91 0.10 0.00 0.84 0.00 0.00 57.88 57.93 3i9c h LEU 33 Cb 0.31 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.07 3i9c h LEU 33 CO -0.00 1.76 0.49 -0.07 -0.34 0.00 0.00 178.44 180.27 3i9c h LEU 34 N 0.12 0.58 -9.79 2.25 -0.00 0.11 -3.29 115.31 105.29 3i9c h LEU 34 Ca -0.32 0.01 -0.59 0.00 -0.00 0.00 0.00 57.88 56.99 3i9c h LEU 34 Cb 2.12 -0.11 -0.05 0.00 -0.00 0.00 0.00 40.66 42.62 3i9c h LEU 34 CO 0.20 0.35 -0.21 -0.13 -0.00 0.00 0.00 178.44 178.65 3i9c s ARG 35 N -5.60 3.82 0.00 1.13 0.52 -0.75 -3.07 118.95 115.00 3i9c s ARG 35 Ca -0.09 0.27 0.00 0.00 -0.52 0.00 0.00 55.73 55.38 3i9c s ARG 35 Cb 0.20 -3.03 0.00 0.00 0.52 0.00 0.00 34.95 32.64 3i9c s ARG 35 CO 0.77 0.57 0.18 0.41 0.02 0.00 0.00 175.30 177.25 3i9c n GLY 36 N 1.07 0.50 0.33 -3.53 0.00 -1.26 -4.14 105.19 98.15 3i9c n GLY 36 Ca -0.09 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.15 3i9c n GLY 36 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i9c h LYS 37 N 0.75 0.00 0.00 1.61 1.57 -1.85 -1.06 116.57 117.59 3i9c h LYS 37 Ca 0.00 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.63 3i9c h LYS 37 Cb 0.18 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.47 3i9c h LYS 37 CO 0.00 0.00 -0.70 1.12 -0.57 0.00 0.00 179.45 179.30 3i9c h HIS 38 N 0.00 0.00 -4.18 -1.35 2.07 -1.72 -3.45 115.15 106.53 3i9c h HIS 38 Ca -0.00 0.00 -0.48 0.00 -2.85 0.00 0.00 60.37 57.04 3i9c h HIS 38 Cb 0.02 0.00 0.04 0.00 2.57 0.00 0.00 27.41 30.04 3i9c h HIS 38 CO 0.00 0.70 0.38 1.03 -3.07 0.00 0.00 177.93 176.97 3i9c s ARG 39 N -3.12 3.59 0.00 5.12 0.52 -0.40 -4.95 118.95 119.71 3i9c s ARG 39 Ca 0.01 1.15 0.15 0.00 -0.52 0.00 0.00 55.73 56.52 3i9c s ARG 39 Cb 0.10 -2.07 0.48 0.00 0.52 0.00 0.00 34.95 33.98 3i9c s ARG 39 CO 0.77 -0.59 1.38 -0.35 0.02 0.00 0.00 175.30 176.53 3i9c n PRO 40 N -1.72 1.85 -0.67 3.54 -0.04 -1.26 -3.62 135.00 133.08 3i9c n PRO 40 Ca 0.08 -1.31 0.08 0.00 -0.04 0.00 0.00 63.50 62.31 3i9c n PRO 40 Cb 0.53 -1.34 0.33 0.00 -0.04 0.00 0.00 33.50 32.99 3i9c n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3i9c n ASP 41 N 0.55 4.80 -4.53 3.54 9.92 -1.26 -5.04 116.55 124.53 3i9c n ASP 41 Ca 0.14 -2.95 -0.53 0.00 -0.53 0.00 0.00 54.79 50.93 3i9c n ASP 41 Cb 0.33 -0.61 -0.06 0.00 -0.64 0.00 0.00 41.12 40.15 3i9c n ASP 41 CO 0.00 0.00 0.00 1.87 0.13 0.00 0.00 177.20 179.20 3i9c n TRP 42 N 0.10 0.89 -3.78 1.24 -0.00 -1.24 -4.77 117.44 109.88 3i9c n TRP 42 Ca 0.24 0.83 -0.14 0.00 -0.00 0.00 0.00 57.50 58.44 3i9c n TRP 42 Cb 1.04 -2.19 -0.15 0.00 -0.00 0.00 0.00 31.31 30.01 3i9c n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 3i9c s THR 43 N -0.11 -0.04 -0.52 5.87 2.01 -1.26 -5.02 115.64 116.57 3i9c s THR 43 Ca 0.80 0.16 0.26 0.00 0.31 0.00 0.00 61.69 63.22 3i9c s THR 43 Cb -1.01 -0.11 0.30 0.00 0.01 0.00 0.00 72.50 71.68 3i9c s THR 43 CO 0.53 0.07 1.76 1.55 -0.69 0.00 0.00 174.62 177.83 3i9c h PRO 44 N 7.02 0.00 -2.22 4.92 0.13 -2.02 -3.39 132.00 136.44 3i9c h PRO 44 Ca -0.41 0.00 -0.57 0.00 -0.87 0.00 0.00 66.00 64.15 3i9c h PRO 44 Cb 1.14 0.00 -0.42 0.00 0.13 0.00 0.00 31.00 31.86 3i9c h PRO 44 CO 0.47 0.00 -0.73 0.27 -0.23 0.00 0.00 178.00 177.78 3i9c n ASN 45 N -2.48 3.68 0.00 1.44 2.04 -1.26 -4.80 115.26 113.87 3i9c n ASN 45 Ca 0.04 -3.51 0.00 0.00 -0.44 0.00 0.00 54.58 50.67 3i9c n ASN 45 Cb 0.38 -0.59 0.00 0.00 -2.53 0.00 0.00 39.78 37.04 3i9c n ASN 45 CO 0.00 0.00 0.00 0.55 -0.44 0.00 0.00 177.26 177.37 3i9c n VAL 46 N 0.08 0.00 -1.64 3.53 3.14 -1.26 -5.10 118.33 117.07 3i9c n VAL 46 Ca 0.30 0.00 -0.01 0.00 -2.96 0.00 0.00 64.34 61.67 3i9c n VAL 46 Cb 0.44 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.22 3i9c n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3i9c n ALA 47 N -1.33 -2.80 0.55 1.55 0.00 -1.26 -5.00 120.51 112.22 3i9c n ALA 47 Ca 0.00 0.11 0.06 0.00 0.00 0.00 0.00 53.44 53.60 3i9c n ALA 47 Cb 0.00 -0.36 -0.03 0.00 0.00 0.00 0.00 19.45 19.06 3i9c n ALA 47 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3i9c n MET 48 N -0.57 2.44 -1.54 0.00 0.00 -1.26 -4.94 117.12 111.26 3i9c n MET 48 Ca 0.01 -0.39 -0.42 0.00 0.00 0.00 0.00 57.70 56.89 3i9c n MET 48 Cb 0.11 -1.11 -0.05 0.00 0.00 0.00 0.00 33.22 32.17 3i9c n MET 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 3i9c n GLY 49 N 1.11 0.49 3.07 3.03 0.00 -1.18 -4.61 105.19 107.10 3i9c n GLY 49 Ca 0.04 0.80 -0.37 0.00 0.00 0.00 0.00 46.02 46.49 3i9c n GLY 49 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3i9c n ASP 50 N 12.63 -3.51 -4.80 1.61 5.75 -1.24 -4.64 116.55 122.35 3i9c n ASP 50 Ca 0.38 0.04 -0.34 0.00 -0.01 0.00 0.00 54.79 54.86 3i9c n ASP 50 Cb 0.40 -0.67 -0.03 0.00 -1.03 0.00 0.00 41.12 39.78 3i9c n ASP 50 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 3i9c s PHE 51 N -2.06 3.05 -0.09 2.11 0.40 -1.02 -4.48 117.98 115.89 3i9c s PHE 51 Ca 0.41 1.56 -0.03 0.00 -0.60 0.00 0.00 56.93 58.28 3i9c s PHE 51 Cb -0.01 -3.02 0.04 0.00 0.51 0.00 0.00 43.02 40.54 3i9c s PHE 51 CO 0.70 -0.79 0.06 0.08 0.70 0.00 0.00 175.22 175.97 3i9c s VAL 52 N -2.13 -0.03 -0.17 -0.44 1.01 -1.25 -2.51 120.40 114.88 3i9c s VAL 52 Ca 0.66 0.18 -0.09 0.00 0.00 0.00 0.00 61.98 62.73 3i9c s VAL 52 Cb -0.15 -0.35 -0.05 0.00 0.00 0.00 0.00 36.38 35.83 3i9c s VAL 52 CO 0.23 0.03 0.12 -0.69 0.00 0.00 0.00 175.10 174.79 3i9c s VAL 53 N 2.13 5.32 -0.07 2.92 1.01 -0.95 -1.64 120.40 129.12 3i9c s VAL 53 Ca 0.04 0.15 0.04 0.00 0.00 0.00 0.00 61.98 62.21 3i9c s VAL 53 Cb -0.13 -3.39 -0.00 0.00 0.00 0.00 0.00 36.38 32.85 3i9c s VAL 53 CO -0.05 0.49 -0.20 -0.69 0.00 0.00 0.00 175.10 174.65 3i9c s VAL 54 N -0.03 1.72 0.29 2.92 1.01 -0.47 -0.52 120.40 125.32 3i9c s VAL 54 Ca 0.09 -0.85 0.08 0.00 0.00 0.00 0.00 61.98 61.30 3i9c s VAL 54 Cb -0.11 -1.49 -0.04 0.00 0.00 0.00 0.00 36.38 34.74 3i9c s VAL 54 CO -0.00 0.49 0.15 0.68 0.00 0.00 0.00 175.10 176.41 3i9c s VAL 55 N 0.17 3.74 -0.69 2.92 -7.23 -1.07 -0.08 120.40 118.17 3i9c s VAL 55 Ca -0.10 -1.60 -0.10 0.00 -1.81 0.00 0.00 61.98 58.37 3i9c s VAL 55 Cb -0.15 -3.13 0.01 0.00 0.56 0.00 0.00 36.38 33.68 3i9c s VAL 55 CO 0.05 -0.30 0.20 -0.46 -0.31 0.00 0.00 175.10 174.28 3i9c n ASN 56 N -1.13 -0.97 0.21 4.85 6.94 -0.51 -4.17 115.26 120.48 3i9c n ASN 56 Ca -0.05 -0.66 0.15 0.00 -0.02 0.00 0.00 54.58 53.99 3i9c n ASN 56 Cb 0.59 -0.81 0.62 0.00 -2.36 0.00 0.00 39.78 37.83 3i9c n ASN 56 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3i9c h ALA 57 N 1.97 1.00 0.00 -2.53 0.00 -1.73 -2.89 119.26 115.07 3i9c h ALA 57 Ca -0.35 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.56 3i9c h ALA 57 Cb 0.71 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.50 3i9c h ALA 57 CO 0.31 0.00 0.07 -0.40 0.00 0.00 0.00 179.25 179.22 3i9c n ASP 58 N -2.67 0.00 -1.10 0.00 5.75 -1.26 -1.71 116.55 115.57 3i9c n ASP 58 Ca 0.01 0.28 -0.04 0.00 -0.01 0.00 0.00 54.79 55.03 3i9c n ASP 58 Cb 0.25 -0.28 0.15 0.00 -1.03 0.00 0.00 41.12 40.20 3i9c n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3i9c n LYS 59 N -1.26 2.20 -2.72 0.11 5.02 -1.09 -5.02 118.16 115.40 3i9c n LYS 59 Ca 0.00 -3.53 -0.43 0.00 -2.02 0.00 0.00 58.31 52.33 3i9c n LYS 59 Cb 0.07 -1.84 -0.03 0.00 -0.02 0.00 0.00 35.03 33.21 3i9c n LYS 59 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3i9c s ILE 60 N -3.65 4.73 0.55 -0.18 1.01 -0.69 -0.90 121.20 122.07 3i9c s ILE 60 Ca 0.43 1.92 -0.19 0.00 0.00 0.00 0.00 60.65 62.81 3i9c s ILE 60 Cb 0.39 -4.26 -0.06 0.00 0.01 0.00 0.00 42.46 38.54 3i9c s ILE 60 CO -0.03 -0.13 1.10 -0.13 0.00 0.00 0.00 174.94 175.75 3i9c s ARG 61 N 2.93 3.40 -0.08 2.79 1.81 0.15 -4.73 118.95 125.24 3i9c s ARG 61 Ca 0.42 1.48 -0.03 0.00 -1.72 0.00 0.00 55.73 55.88 3i9c s ARG 61 Cb -0.16 -2.02 0.04 0.00 -0.45 0.00 0.00 34.95 32.36 3i9c s ARG 61 CO 0.08 -0.78 0.16 0.54 -0.68 0.00 0.00 175.30 174.62 3i9c s VAL 62 N -1.96 -0.14 0.00 3.52 0.11 -1.26 -0.96 120.40 119.72 3i9c s VAL 62 Ca 0.70 0.24 0.00 0.00 -2.93 0.00 0.00 61.98 59.99 3i9c s VAL 62 Cb -0.21 -0.27 0.00 0.00 -1.53 0.00 0.00 36.38 34.37 3i9c s VAL 62 CO 0.28 0.10 0.00 0.35 -3.33 0.00 0.00 175.10 172.50 3i9c n THR 63 N 4.64 0.00 0.00 5.04 -2.24 -1.26 -4.78 114.28 115.68 3i9c n THR 63 Ca -0.18 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 3i9c n THR 63 Cb 0.51 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.74 3i9c n THR 63 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i9c n GLY 64 N 0.00 0.00 2.10 3.38 0.00 -1.26 -3.91 105.19 105.50 3i9c n GLY 64 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 3i9c n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i9c n LYS 65 N 0.00 2.27 0.00 1.61 5.02 -1.26 -4.68 118.16 121.11 3i9c n LYS 65 Ca 0.00 -3.08 0.00 0.00 -2.02 0.00 0.00 58.31 53.21 3i9c n LYS 65 Cb 0.00 -2.15 0.00 0.00 -0.02 0.00 0.00 35.03 32.86 3i9c n LYS 65 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3i9c n LYS 66 N -1.11 0.00 0.05 1.97 4.76 -1.25 -1.66 118.16 120.91 3i9c n LYS 66 Ca 0.57 0.35 -0.03 0.00 -2.87 0.00 0.00 58.31 56.33 3i9c n LYS 66 Cb 1.46 -1.55 -0.01 0.00 -1.84 0.00 0.00 35.03 33.09 3i9c n LYS 66 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 3i9c h LEU 67 N 0.00 -0.15 -0.22 -0.35 5.85 -1.86 -3.30 115.31 115.28 3i9c h LEU 67 Ca 0.00 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.73 3i9c h LEU 67 Cb 0.09 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.16 3i9c h LEU 67 CO 0.00 0.07 -0.10 -0.62 -0.34 0.00 0.00 178.44 177.45 3i9c n GLU 68 N -3.47 0.68 0.00 1.25 1.02 -1.18 -2.84 120.64 116.11 3i9c n GLU 68 Ca -0.02 -0.22 0.00 0.00 -0.02 0.00 0.00 57.16 56.90 3i9c n GLU 68 Cb 0.07 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 29.99 3i9c n GLU 68 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 3i9c n GLN 69 N -0.97 0.00 -0.06 3.49 7.27 -0.67 -4.99 117.38 121.45 3i9c n GLN 69 Ca 0.15 0.00 -0.02 0.00 0.07 0.00 0.00 57.00 57.19 3i9c n GLN 69 Cb 0.27 0.00 -0.00 0.00 2.41 0.00 0.00 30.24 32.92 3i9c n GLN 69 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3i9c n LYS 70 N 0.00 0.00 -3.72 3.69 4.81 -1.24 -4.71 118.16 116.99 3i9c n LYS 70 Ca 0.00 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.15 3i9c n LYS 70 Cb 0.00 -0.06 -0.16 0.00 0.02 0.00 0.00 35.03 34.84 3i9c n LYS 70 CO 0.00 0.00 0.00 0.96 1.17 0.00 0.00 177.40 179.53 3i9c s ILE 71 N 0.04 0.66 0.41 3.15 -5.25 -1.26 -1.65 121.20 117.31 3i9c s ILE 71 Ca 0.04 -0.97 -0.26 0.00 -0.99 0.00 0.00 60.65 58.47 3i9c s ILE 71 Cb -0.05 -1.34 -0.09 0.00 2.95 0.00 0.00 42.46 43.94 3i9c s ILE 71 CO 0.03 -0.45 1.30 -0.31 -1.79 0.00 0.00 174.94 173.71 3i9c s TYR 72 N 1.76 2.82 -0.02 1.37 2.02 0.39 -4.55 117.35 121.13 3i9c s TYR 72 Ca 0.04 1.41 0.05 0.00 -0.37 0.00 0.00 57.07 58.21 3i9c s TYR 72 Cb -0.17 -3.66 -0.01 0.00 -0.40 0.00 0.00 41.96 37.71 3i9c s TYR 72 CO -0.18 -2.08 -0.18 0.95 -1.57 0.00 0.00 175.55 172.49 3i9c s THR 73 N -1.27 1.45 -0.09 -0.71 -4.23 -1.26 0.48 115.64 110.00 3i9c s THR 73 Ca 0.57 -0.77 -0.01 0.00 -1.18 0.00 0.00 61.69 60.30 3i9c s THR 73 Cb -0.38 -1.21 0.03 0.00 1.34 0.00 0.00 72.50 72.28 3i9c s THR 73 CO 0.48 0.41 -0.03 -0.13 -0.54 0.00 0.00 174.62 174.82 3i9c s ARG 74 N -0.32 0.96 -0.24 3.99 0.52 -0.29 -4.99 118.95 118.58 3i9c s ARG 74 Ca 0.04 -0.04 -0.16 0.00 -0.52 0.00 0.00 55.73 55.05 3i9c s ARG 74 Cb -0.08 -1.23 -0.03 0.00 0.52 0.00 0.00 34.95 34.13 3i9c s ARG 74 CO -0.00 -0.29 0.43 -0.47 0.02 0.00 0.00 175.30 174.99 3i9c s TYR 75 N 1.87 3.30 -1.68 -0.53 5.04 -1.26 -1.23 117.35 122.86 3i9c s TYR 75 Ca 0.05 0.57 0.10 0.00 -2.44 0.00 0.00 57.07 55.34 3i9c s TYR 75 Cb -0.12 -2.60 0.32 0.00 0.35 0.00 0.00 41.96 39.90 3i9c s TYR 75 CO -0.06 -0.16 1.21 -1.13 -1.34 0.00 0.00 175.55 174.06 3i9c n SER 76 N 5.06 2.15 -0.44 4.32 3.41 -0.23 -4.91 113.62 122.99 3i9c n SER 76 Ca -0.07 -2.10 -0.06 0.00 -0.26 0.00 0.00 58.87 56.38 3i9c n SER 76 Cb 0.51 -0.31 -0.02 0.00 -0.26 0.00 0.00 64.21 64.12 3i9c n SER 76 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i9c n GLY 77 N 0.86 0.76 3.55 5.00 0.00 -1.26 -5.00 105.19 109.10 3i9c n GLY 77 Ca 0.12 -0.31 -0.24 0.00 0.00 0.00 0.00 46.02 45.59 3i9c n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3i9c s TYR 78 N -1.99 2.44 -0.04 1.61 1.51 -1.26 -5.01 117.35 114.60 3i9c s TYR 78 Ca 0.00 -0.37 -0.30 0.00 -1.01 0.00 0.00 57.07 55.39 3i9c s TYR 78 Cb 0.00 -1.21 -0.06 0.00 -0.11 0.00 0.00 41.96 40.58 3i9c s TYR 78 CO 0.00 0.62 1.60 -2.14 -1.11 0.00 0.00 175.55 174.52 3i9c s PRO 79 N -3.60 4.20 0.00 -1.71 0.02 -1.26 -0.51 135.00 132.13 3i9c s PRO 79 Ca 0.32 2.15 0.00 0.00 0.02 0.00 0.00 61.00 63.49 3i9c s PRO 79 Cb -0.03 -3.88 0.00 0.00 0.02 0.00 0.00 34.50 30.61 3i9c s PRO 79 CO 0.17 -0.80 0.00 0.41 -0.33 0.00 0.00 177.00 176.46 3i9c n GLY 80 N 4.03 0.73 0.50 0.52 0.00 -1.26 -4.90 105.19 104.81 3i9c n GLY 80 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 3i9c n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i9c n GLY 81 N -2.49 0.66 3.66 -0.02 0.00 0.33 -4.75 105.19 102.57 3i9c n GLY 81 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 3i9c n GLY 81 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i9c s LEU 82 N 0.00 4.12 -0.22 0.99 2.96 -1.26 -1.06 118.68 124.20 3i9c s LEU 82 Ca 0.00 1.34 -0.01 0.00 -0.22 0.00 0.00 54.13 55.25 3i9c s LEU 82 Cb 0.00 -3.48 0.02 0.00 0.50 0.00 0.00 46.19 43.23 3i9c s LEU 82 CO 0.00 -0.61 -0.11 -0.75 -1.32 0.00 0.00 176.35 173.57 3i9c s LYS 83 N 2.94 2.95 -0.11 1.98 2.20 -0.37 -5.00 119.74 124.33 3i9c s LYS 83 Ca 0.43 -0.89 -0.04 0.00 -0.36 0.00 0.00 55.97 55.11 3i9c s LYS 83 Cb -0.16 -2.84 -0.04 0.00 -1.51 0.00 0.00 37.83 33.29 3i9c s LYS 83 CO 0.08 -0.31 0.06 0.15 -0.36 0.00 0.00 175.35 174.97 3i9c s LYS 84 N 1.33 3.24 -0.06 4.03 1.02 -1.26 -1.14 119.74 126.89 3i9c s LYS 84 Ca 0.02 -0.30 -0.02 0.00 0.02 0.00 0.00 55.97 55.69 3i9c s LYS 84 Cb -0.15 -2.98 0.04 0.00 -0.52 0.00 0.00 37.83 34.22 3i9c s LYS 84 CO -0.07 0.70 0.13 0.42 -0.92 0.00 0.00 175.35 175.60 3i9c s ILE 85 N -0.83 -0.09 0.43 2.17 1.01 0.18 -4.96 121.20 119.11 3i9c s ILE 85 Ca 0.13 0.22 -0.23 0.00 0.00 0.00 0.00 60.65 60.77 3i9c s ILE 85 Cb -0.12 -0.22 -0.09 0.00 0.01 0.00 0.00 42.46 42.05 3i9c s ILE 85 CO 0.03 0.09 1.06 -2.16 0.00 0.00 0.00 174.94 173.95 3i9c s PRO 86 N 1.36 4.04 0.22 2.79 0.04 -1.26 0.15 135.00 142.34 3i9c s PRO 86 Ca -0.07 1.49 -0.07 0.00 0.04 0.00 0.00 61.00 62.39 3i9c s PRO 86 Cb -0.12 -2.41 0.36 0.00 0.04 0.00 0.00 34.50 32.36 3i9c s PRO 86 CO -0.05 -0.25 1.74 1.25 0.04 0.00 0.00 177.00 179.73 3i9c h LEU 87 N 2.22 0.26 -0.99 -3.56 6.46 -1.46 -0.52 115.31 117.71 3i9c h LEU 87 Ca -0.49 0.09 0.30 0.00 -0.12 0.00 0.00 57.88 57.66 3i9c h LEU 87 Cb 1.22 0.07 -0.14 0.00 -0.73 0.00 0.00 40.66 41.07 3i9c h LEU 87 CO 0.61 0.13 0.54 -0.08 -0.62 0.00 0.00 178.44 179.02 3i9c h GLU 88 N 0.44 0.36 -0.00 1.25 4.81 -1.77 -1.52 114.58 118.15 3i9c h GLU 88 Ca 0.36 -0.02 -0.21 0.00 -0.13 0.00 0.00 59.36 59.36 3i9c h GLU 88 Cb 0.48 -0.08 0.02 0.00 0.63 0.00 0.00 28.75 29.80 3i9c h GLU 88 CO -0.35 0.24 -0.81 0.87 -0.73 0.00 0.00 179.01 178.23 3i9c h LYS 89 N 0.37 0.55 0.00 1.92 1.79 -1.41 -3.18 116.57 116.63 3i9c h LYS 89 Ca 0.70 -0.59 0.00 0.00 -2.18 0.00 0.00 60.65 58.57 3i9c h LYS 89 Cb 1.52 0.17 0.00 0.00 -1.58 0.00 0.00 32.23 32.34 3i9c h LYS 89 CO -0.58 1.21 0.00 0.52 -1.08 0.00 0.00 179.45 179.52 3i9c h MET 90 N 0.14 0.00 0.04 3.15 2.86 -1.07 0.84 114.93 120.89 3i9c h MET 90 Ca -0.10 0.00 -0.27 0.00 -2.06 0.00 0.00 59.70 57.27 3i9c h MET 90 Cb 1.50 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 33.13 3i9c h MET 90 CO 0.16 0.00 -1.44 -0.07 1.06 0.00 0.00 176.91 176.62 3i9c h LEU 91 N 0.00 0.14 0.02 1.22 3.38 -1.57 -2.84 115.31 115.66 3i9c h LEU 91 Ca 0.00 -0.21 0.01 0.00 0.09 0.00 0.00 57.88 57.78 3i9c h LEU 91 Cb 0.14 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 40.81 3i9c h LEU 91 CO 0.00 1.17 -0.39 0.00 0.09 0.00 0.00 178.44 179.31 3i9c h ALA 92 N 0.81 -0.84 -3.52 1.53 0.00 -0.81 -3.35 119.26 113.07 3i9c h ALA 92 Ca -0.19 -0.07 -0.66 0.00 0.00 0.00 0.00 54.91 53.99 3i9c h ALA 92 Cb 1.94 0.82 -0.15 0.00 0.00 0.00 0.00 17.79 20.40 3i9c h ALA 92 CO 0.12 -0.96 -0.72 0.95 0.00 0.00 0.00 179.25 178.64 3i9c s THR 93 N -4.99 3.49 -0.09 0.00 -4.23 -1.07 -4.82 115.64 103.93 3i9c s THR 93 Ca -0.12 -1.22 -0.08 0.00 -1.18 0.00 0.00 61.69 59.09 3i9c s THR 93 Cb 0.05 -2.64 0.01 0.00 1.34 0.00 0.00 72.50 71.26 3i9c s THR 93 CO 0.44 0.11 0.13 0.00 -0.54 0.00 0.00 174.62 174.76 3i9c n HIS 94 N 0.67 -0.53 0.15 3.99 -0.00 -1.26 -4.62 115.22 113.62 3i9c n HIS 94 Ca -0.13 0.22 0.06 0.00 -0.00 0.00 0.00 57.72 57.87 3i9c n HIS 94 Cb 0.52 -0.41 0.05 0.00 -0.00 0.00 0.00 29.99 30.15 3i9c n HIS 94 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3i9c h PRO 95 N 0.88 0.00 0.00 -1.40 0.13 -1.64 -3.29 132.00 126.68 3i9c h PRO 95 Ca -0.11 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.02 3i9c h PRO 95 Cb 0.35 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.48 3i9c h PRO 95 CO 0.04 0.25 0.00 -0.85 -0.23 0.00 0.00 178.00 177.22 3i9c n GLU 96 N -3.07 0.24 0.00 0.86 0.00 -1.26 -2.61 120.64 114.80 3i9c n GLU 96 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.17 3i9c n GLU 96 Cb 0.66 -1.24 0.00 0.00 0.00 0.00 0.00 31.44 30.86 3i9c n GLU 96 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.13 175.00 3i9c n ARG 97 N -0.74 0.00 -0.07 3.44 3.00 -1.24 -3.36 116.66 117.68 3i9c n ARG 97 Ca 0.03 0.31 -0.01 0.00 -0.00 0.00 0.00 57.85 58.18 3i9c n ARG 97 Cb 0.01 -1.08 0.00 0.00 0.00 0.00 0.00 32.46 31.39 3i9c n ARG 97 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.63 178.96 3i9c n VAL 98 N -1.43 -0.11 0.21 5.15 0.24 -1.07 0.31 118.33 121.63 3i9c n VAL 98 Ca 0.00 0.44 -0.15 0.00 -2.04 0.00 0.00 64.34 62.59 3i9c n VAL 98 Cb 0.00 -0.57 -0.08 0.00 -1.47 0.00 0.00 33.84 31.72 3i9c n VAL 98 CO 0.00 0.00 0.00 0.25 -2.14 0.00 0.00 176.83 174.94 3i9c h LEU 99 N 0.00 -0.43 -0.08 1.34 7.12 -1.76 -0.86 115.31 120.65 3i9c h LEU 99 Ca 0.05 -0.06 0.02 0.00 0.13 0.00 0.00 57.88 58.02 3i9c h LEU 99 Cb 0.10 0.11 -0.04 0.00 -0.53 0.00 0.00 40.66 40.30 3i9c h LEU 99 CO -0.18 -0.21 -0.31 -0.33 -0.13 0.00 0.00 178.44 177.28 3i9c h GLU 100 N -0.63 -0.32 -0.68 1.25 5.08 -0.15 -0.54 114.58 118.58 3i9c h GLU 100 Ca -0.05 0.02 0.06 0.00 -1.00 0.00 0.00 59.36 58.39 3i9c h GLU 100 Cb 0.46 0.07 -0.08 0.00 0.50 0.00 0.00 28.75 29.70 3i9c h GLU 100 CO 0.08 -0.21 -0.40 1.58 -1.00 0.00 0.00 179.01 179.06 3i9c n HIS 101 N -4.20 -0.30 -0.23 4.33 -0.00 -0.66 0.42 115.22 114.59 3i9c n HIS 101 Ca -0.03 0.85 0.03 0.00 0.46 0.00 0.00 57.72 59.03 3i9c n HIS 101 Cb 0.22 -0.54 0.15 0.00 -0.12 0.00 0.00 29.99 29.70 3i9c n HIS 101 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3i9c h ALA 102 N 0.22 0.90 0.09 1.57 0.00 -0.49 -2.71 119.26 118.85 3i9c h ALA 102 Ca 0.11 0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.14 3i9c h ALA 102 Cb 0.28 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.20 3i9c h ALA 102 CO -0.64 -0.25 -0.04 0.28 0.00 0.00 0.00 179.25 178.60 3i9c h VAL 103 N 0.36 0.98 -0.86 0.00 2.07 0.16 -2.94 116.25 116.02 3i9c h VAL 103 Ca 0.37 -0.21 0.21 0.00 0.82 0.00 0.00 66.70 67.89 3i9c h VAL 103 Cb 0.56 1.11 -0.15 0.00 -1.52 0.00 0.00 31.29 31.29 3i9c h VAL 103 CO -0.41 0.05 -0.01 0.50 0.02 0.00 0.00 177.57 177.72 3i9c h LYS 104 N -0.21 0.06 0.00 1.57 1.63 -0.84 1.12 116.57 119.89 3i9c h LYS 104 Ca -0.01 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 3i9c h LYS 104 Cb 0.18 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.79 3i9c h LYS 104 CO 0.02 0.04 0.00 0.41 -3.45 0.00 0.00 179.45 176.47 3i9c n GLY 105 N -1.47 -0.65 0.01 5.01 0.00 -1.11 -0.90 105.19 106.08 3i9c n GLY 105 Ca 0.17 0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.28 3i9c n GLY 105 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3i9c n MET 106 N -1.63 0.45 -2.88 1.61 2.81 0.37 -4.96 117.12 112.90 3i9c n MET 106 Ca 0.00 -0.12 -0.35 0.00 -1.81 0.00 0.00 57.70 55.42 3i9c n MET 106 Cb 0.04 -1.33 -0.07 0.00 -0.71 0.00 0.00 33.22 31.15 3i9c n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 3i9c s LEU 107 N -3.99 4.19 0.94 4.03 1.43 -0.08 -5.02 118.68 120.18 3i9c s LEU 107 Ca -0.05 1.67 -0.13 0.00 -1.03 0.00 0.00 54.13 54.59 3i9c s LEU 107 Cb 0.09 -4.12 0.11 0.00 0.03 0.00 0.00 46.19 42.29 3i9c s LEU 107 CO 0.58 -0.16 0.08 -2.65 0.23 0.00 0.00 176.35 174.42 3i9c n PRO 108 N 0.11 -1.68 -0.08 1.29 -0.02 -1.26 -4.92 135.00 128.44 3i9c n PRO 108 Ca 0.03 -0.49 -0.10 0.00 -2.02 0.00 0.00 63.50 60.91 3i9c n PRO 108 Cb 0.52 -1.39 -0.09 0.00 -0.02 0.00 0.00 33.50 32.52 3i9c n PRO 108 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3i9c n LYS 109 N -0.88 0.90 -0.45 -0.52 4.76 -1.26 -4.68 118.16 116.03 3i9c n LYS 109 Ca 0.04 0.06 -0.24 0.00 -2.87 0.00 0.00 58.31 55.30 3i9c n LYS 109 Cb 0.36 -1.35 0.20 0.00 -1.84 0.00 0.00 35.03 32.41 3i9c n LYS 109 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3i9c n GLY 110 N 2.50 -2.89 0.00 0.72 0.00 -1.26 -4.74 105.19 99.52 3i9c n GLY 110 Ca -0.28 -1.10 0.00 0.00 0.00 0.00 0.00 46.02 44.64 3i9c n GLY 110 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3i9c n PRO 111 N -3.20 0.00 -0.38 1.61 -0.02 -1.26 -1.84 135.00 129.91 3i9c n PRO 111 Ca 0.07 0.62 0.32 0.00 -2.02 0.00 0.00 63.50 62.49 3i9c n PRO 111 Cb 0.46 -1.11 0.63 0.00 -0.02 0.00 0.00 33.50 33.47 3i9c n PRO 111 CO 0.00 0.00 0.00 1.37 1.98 0.00 0.00 175.50 178.85 3i9c h LEU 112 N 0.00 0.24 -1.74 2.45 -0.00 -1.99 0.40 115.31 114.67 3i9c h LEU 112 Ca 0.00 0.07 0.22 0.00 -0.00 0.00 0.00 57.88 58.16 3i9c h LEU 112 Cb 0.00 0.04 -0.03 0.00 -0.00 0.00 0.00 40.66 40.67 3i9c h LEU 112 CO 0.00 -0.01 0.74 1.23 -0.00 0.00 0.00 178.44 180.40 3i9c h GLY 113 N 0.18 0.00 0.59 0.17 0.00 -1.64 1.29 103.07 103.66 3i9c h GLY 113 Ca 0.66 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.74 3i9c h GLY 113 CO -0.23 0.00 -1.28 3.21 0.00 0.00 0.00 176.54 178.24 3i9c h ARG 114 N 0.00 0.26 -0.94 4.80 3.08 -0.27 -3.18 114.38 118.13 3i9c h ARG 114 Ca 0.35 -0.44 0.26 0.00 0.07 0.00 0.00 59.98 60.23 3i9c h ARG 114 Cb 1.82 0.16 -0.14 0.00 0.08 0.00 0.00 29.97 31.90 3i9c h ARG 114 CO -0.00 1.21 0.41 -0.09 -1.07 0.00 0.00 179.97 180.42 3i9c h ARG 115 N -0.32 0.30 -0.31 0.04 2.43 0.15 0.71 114.38 117.38 3i9c h ARG 115 Ca -0.27 -0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 58.80 3i9c h ARG 115 Cb 1.74 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 31.20 3i9c h ARG 115 CO 0.08 0.20 -0.15 -0.07 -1.51 0.00 0.00 179.97 178.52 3i9c h LEU 116 N 0.31 0.54 -0.40 3.80 3.38 -0.51 -2.52 115.31 119.90 3i9c h LEU 116 Ca 0.62 -0.15 -0.09 0.00 0.09 0.00 0.00 57.88 58.35 3i9c h LEU 116 Cb 1.31 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.90 3i9c h LEU 116 CO -0.60 0.71 -0.09 0.15 0.09 0.00 0.00 178.44 178.70 3i9c h PHE 117 N 0.50 0.87 -0.89 1.13 3.57 0.37 -2.43 116.94 120.06 3i9c h PHE 117 Ca 0.09 -0.18 0.22 0.00 3.53 0.00 0.00 57.97 61.63 3i9c h PHE 117 Cb 0.55 -0.21 -0.13 0.00 2.79 0.00 0.00 35.95 38.95 3i9c h PHE 117 CO 0.02 0.90 0.37 0.87 -2.23 0.00 0.00 178.31 178.24 3i9c h LYS 118 N 0.59 0.36 -0.77 1.11 1.57 -0.65 -0.62 116.57 118.15 3i9c h LYS 118 Ca 0.10 -0.02 0.09 0.00 -1.87 0.00 0.00 60.65 58.95 3i9c h LYS 118 Cb 0.61 -0.08 -0.07 0.00 0.08 0.00 0.00 32.23 32.77 3i9c h LYS 118 CO 0.04 0.24 0.42 0.00 -0.57 0.00 0.00 179.45 179.58 3i9c h ARG 119 N 0.37 0.70 -6.21 3.15 2.47 -1.19 -3.42 114.38 110.25 3i9c h ARG 119 Ca 0.56 -0.04 -0.56 0.00 -1.26 0.00 0.00 59.98 58.68 3i9c h ARG 119 Cb 1.07 -0.16 -0.03 0.00 -1.65 0.00 0.00 29.97 29.20 3i9c h ARG 119 CO -0.54 0.46 0.91 -1.17 0.56 0.00 0.00 179.97 180.19 3i9c s LEU 120 N -10.29 4.23 -0.14 3.04 0.20 -0.24 -3.91 118.68 111.58 3i9c s LEU 120 Ca -0.12 1.86 -0.01 0.00 0.69 0.00 0.00 54.13 56.54 3i9c s LEU 120 Cb 0.18 -3.54 -0.02 0.00 -0.43 0.00 0.00 46.19 42.38 3i9c s LEU 120 CO 0.77 -0.77 -0.10 -0.54 -0.29 0.00 0.00 176.35 175.42 3i9c s LYS 121 N 3.35 3.47 -0.03 1.98 3.01 -0.65 -5.00 119.74 125.87 3i9c s LYS 121 Ca 0.59 -0.63 0.04 0.00 -1.01 0.00 0.00 55.97 54.96 3i9c s LYS 121 Cb -0.25 -2.72 -0.00 0.00 -1.01 0.00 0.00 37.83 33.84 3i9c s LYS 121 CO 0.20 0.23 -0.14 0.08 0.51 0.00 0.00 175.35 176.22 3i9c s VAL 122 N 0.33 1.19 0.09 3.17 1.01 -1.26 -1.37 120.40 123.56 3i9c s VAL 122 Ca -0.08 -0.60 0.01 0.00 0.00 0.00 0.00 61.98 61.30 3i9c s VAL 122 Cb -0.15 -1.02 -0.04 0.00 0.00 0.00 0.00 36.38 35.16 3i9c s VAL 122 CO 0.05 0.35 -0.04 -0.31 0.00 0.00 0.00 175.10 175.14 3i9c s TYR 123 N -0.02 0.76 -0.76 5.22 1.51 0.89 -4.95 117.35 120.00 3i9c s TYR 123 Ca -0.01 -1.00 0.03 0.00 -1.01 0.00 0.00 57.07 55.08 3i9c s TYR 123 Cb -0.09 -0.47 0.24 0.00 -0.11 0.00 0.00 41.96 41.52 3i9c s TYR 123 CO 0.01 -0.26 0.80 0.00 -1.11 0.00 0.00 175.55 174.98 3i9c n ALA 124 N 0.00 4.04 -1.63 3.71 0.00 -1.26 -1.43 120.51 123.94 3i9c n ALA 124 Ca -0.12 -4.70 0.00 0.00 0.00 0.00 0.00 53.44 48.62 3i9c n ALA 124 Cb 0.61 -1.26 0.00 0.00 0.00 0.00 0.00 19.45 18.80 3i9c n ALA 124 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i9c n GLY 125 N 1.39 0.49 0.00 0.00 0.00 -1.26 -4.62 105.19 101.19 3i9c n GLY 125 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.28 3i9c n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3i9c n PRO 126 N -0.38 1.60 0.00 1.61 -0.04 -1.26 -4.49 135.00 132.04 3i9c n PRO 126 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3i9c n PRO 126 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 3i9c n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3i9c n ASP 127 N 0.00 0.00 0.00 3.54 9.92 -1.26 -4.77 116.55 123.98 3i9c n ASP 127 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 3i9c n ASP 127 Cb 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.48 3i9c n ASP 127 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3i9c n HIS 128 N 0.89 0.00 0.71 1.24 1.44 -1.26 -4.89 115.22 113.35 3i9c n HIS 128 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 3i9c n HIS 128 Cb 0.00 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.11 3i9c n HIS 128 CO 0.00 0.00 0.00 -2.30 -2.81 0.00 0.00 176.34 171.23 3i9c n PRO 129 N 0.00 0.71 -0.70 -1.40 -0.02 -1.26 -4.86 135.00 127.47 3i9c n PRO 129 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3i9c n PRO 129 Cb 0.00 -1.30 0.00 0.00 -0.02 0.00 0.00 33.50 32.18 3i9c n PRO 129 CO 0.00 0.00 0.00 -2.39 1.98 0.00 0.00 175.50 175.09 3i9c n HIS 130 N 0.28 0.00 0.00 6.00 1.44 -1.26 -4.75 115.22 116.93 3i9c n HIS 130 Ca 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.71 3i9c n HIS 130 Cb 0.23 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.34 3i9c n HIS 130 CO 0.00 0.00 0.00 0.94 -2.81 0.00 0.00 176.34 174.47 3i9c n GLN 131 N -0.28 0.00 0.00 -1.40 7.27 -1.26 -4.95 117.38 116.76 3i9c n GLN 131 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 57.00 57.08 3i9c n GLN 131 Cb 0.00 -0.51 0.00 0.00 2.41 0.00 0.00 30.24 32.14 3i9c n GLN 131 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3i9c n ALA 132 N -2.95 0.00 -0.17 1.69 0.00 -1.26 -5.06 120.51 112.76 3i9c n ALA 132 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i9c n ALA 132 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i9c n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3i9c n GLN 133 N 0.00 0.00 -2.64 0.00 7.27 -1.26 -4.88 117.38 115.87 3i9c n GLN 133 Ca 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 57.00 57.00 3i9c n GLN 133 Cb 0.00 -0.06 0.02 0.00 2.41 0.00 0.00 30.24 32.61 3i9c n GLN 133 CO 0.00 0.00 0.00 -2.13 0.07 0.00 0.00 177.06 175.00 3i9c n ARG 134 N 0.00 -1.96 -1.95 3.69 0.63 -1.26 -4.94 116.66 110.87 3i9c n ARG 134 Ca 0.00 0.28 -0.43 0.00 -0.92 0.00 0.00 57.85 56.78 3i9c n ARG 134 Cb 0.00 -3.74 -0.03 0.00 0.45 0.00 0.00 32.46 29.14 3i9c n ARG 134 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 3i9c s PRO 135 N -5.11 3.49 0.96 -0.14 0.04 -1.26 -4.31 135.00 128.67 3i9c s PRO 135 Ca 0.13 1.68 -0.13 0.00 0.04 0.00 0.00 61.00 62.72 3i9c s PRO 135 Cb -0.06 -4.17 0.04 0.00 0.04 0.00 0.00 34.50 30.35 3i9c s PRO 135 CO 0.17 -1.67 0.37 -1.91 0.04 0.00 0.00 177.00 174.00 3i9c n GLU 136 N 8.20 -0.39 0.00 4.56 2.13 -1.26 -2.94 120.64 130.94 3i9c n GLU 136 Ca 0.23 -0.07 0.00 0.00 0.66 0.00 0.00 57.16 57.97 3i9c n GLU 136 Cb 0.46 -1.84 0.00 0.00 0.27 0.00 0.00 31.44 30.33 3i9c n GLU 136 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 3i9c n LYS 137 N -1.71 0.00 0.00 5.31 4.76 -0.93 -4.81 118.16 120.78 3i9c n LYS 137 Ca 0.06 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.50 3i9c n LYS 137 Cb 0.54 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.73 3i9c n LYS 137 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50