#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ia1 s VAL 19 N 0.00 4.97 0.31 0.00 1.01 -1.26 -5.06 120.40 120.37 3ia1 s VAL 19 Ca 0.00 -0.14 -0.15 0.00 0.00 0.00 0.00 61.98 61.70 3ia1 s VAL 19 Cb 0.00 -4.11 -0.09 0.00 0.00 0.00 0.00 36.38 32.18 3ia1 s VAL 19 CO 0.00 -0.50 0.72 -0.54 0.00 0.00 0.00 175.10 174.79 3ia1 s LYS 20 N 2.44 4.00 0.77 2.72 -0.14 -1.26 -5.04 119.74 123.23 3ia1 s LYS 20 Ca 0.17 0.65 -0.15 0.00 -1.36 0.00 0.00 55.97 55.28 3ia1 s LYS 20 Cb -0.16 -2.46 0.03 0.00 -1.68 0.00 0.00 37.83 33.57 3ia1 s LYS 20 CO 0.16 0.17 0.97 -2.30 -0.76 0.00 0.00 175.35 173.59 3ia1 n PRO 21 N -0.32 0.31 0.00 -1.68 -0.02 -1.26 -4.88 135.00 127.15 3ia1 n PRO 21 Ca 0.03 0.17 0.00 0.00 -2.02 0.00 0.00 63.50 61.68 3ia1 n PRO 21 Cb 0.53 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.77 3ia1 n PRO 21 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ia1 n GLY 22 N 0.98 -2.17 3.14 -1.23 0.00 -1.26 -4.84 105.19 99.81 3ia1 n GLY 22 Ca 0.12 -1.60 -0.20 0.00 0.00 0.00 0.00 46.02 44.35 3ia1 n GLY 22 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ia1 s GLU 23 N -0.21 0.92 0.68 1.61 0.41 -1.02 -4.91 118.70 116.19 3ia1 s GLU 23 Ca 0.00 -0.75 -0.16 0.00 -0.41 0.00 0.00 54.97 53.66 3ia1 s GLU 23 Cb 0.00 -0.92 0.01 0.00 -1.78 0.00 0.00 34.13 31.44 3ia1 s GLU 23 CO 0.00 0.23 1.18 -1.25 -0.49 0.00 0.00 175.26 174.93 3ia1 s PRO 24 N -1.12 2.49 0.48 0.39 0.04 -1.26 0.06 135.00 136.07 3ia1 s PRO 24 Ca 0.01 1.69 -0.24 0.00 0.04 0.00 0.00 61.00 62.50 3ia1 s PRO 24 Cb -0.08 -1.88 -0.08 0.00 0.04 0.00 0.00 34.50 32.50 3ia1 s PRO 24 CO 0.01 -1.55 1.36 1.28 0.04 0.00 0.00 177.00 178.15 3ia1 n LEU 25 N -2.37 4.97 -4.77 -3.56 4.77 -1.13 -4.78 117.00 110.13 3ia1 n LEU 25 Ca 0.13 1.07 -0.32 0.00 -0.03 0.00 0.00 56.01 56.85 3ia1 n LEU 25 Cb 0.50 -1.57 0.06 0.00 -2.33 0.00 0.00 43.42 40.09 3ia1 n LEU 25 CO 0.47 -0.43 0.72 -2.16 -1.33 0.00 0.00 177.39 174.66 3ia1 s PRO 26 N -2.53 2.63 0.33 3.23 0.04 -1.26 -4.98 135.00 132.45 3ia1 s PRO 26 Ca 0.65 1.27 -0.28 0.00 0.04 0.00 0.00 61.00 62.67 3ia1 s PRO 26 Cb -0.45 -1.94 -0.10 0.00 0.04 0.00 0.00 34.50 32.05 3ia1 s PRO 26 CO 0.55 -1.36 1.23 0.34 0.04 0.00 0.00 177.00 177.80 3ia1 s ASP 27 N -2.96 6.88 0.17 6.66 2.15 -1.26 -4.75 116.67 123.56 3ia1 s ASP 27 Ca 0.64 2.53 -0.23 0.00 0.43 0.00 0.00 52.55 55.92 3ia1 s ASP 27 Cb -0.19 -2.64 0.06 0.00 -0.30 0.00 0.00 42.92 39.85 3ia1 s ASP 27 CO 0.47 -0.44 0.71 0.72 -0.17 0.00 0.00 175.17 176.46 3ia1 s PHE 28 N -1.18 -0.37 -0.12 -5.34 -0.12 -1.26 -5.05 117.98 104.54 3ia1 s PHE 28 Ca 0.49 0.09 -0.04 0.00 -0.05 0.00 0.00 56.93 57.41 3ia1 s PHE 28 Cb -0.36 0.61 0.05 0.00 -0.63 0.00 0.00 43.02 42.68 3ia1 s PHE 28 CO 0.48 -0.92 0.08 -1.17 -0.05 0.00 0.00 175.22 173.63 3ia1 s LEU 29 N -2.78 0.29 0.36 -1.99 2.96 -1.26 -4.25 118.68 112.01 3ia1 s LEU 29 Ca 0.06 -0.35 0.07 0.00 -0.22 0.00 0.00 54.13 53.68 3ia1 s LEU 29 Cb -0.03 -0.22 -0.07 0.00 0.50 0.00 0.00 46.19 46.38 3ia1 s LEU 29 CO -0.05 -0.31 -0.01 -0.76 -1.32 0.00 0.00 176.35 173.90 3ia1 s LEU 30 N 2.14 2.65 -0.03 -0.68 1.43 -0.55 -4.16 118.68 119.48 3ia1 s LEU 30 Ca 0.03 -1.31 0.05 0.00 -1.03 0.00 0.00 54.13 51.87 3ia1 s LEU 30 Cb -0.14 -0.78 -0.03 0.00 0.03 0.00 0.00 46.19 45.27 3ia1 s LEU 30 CO -0.07 -0.42 -0.17 -0.76 0.23 0.00 0.00 176.35 175.17 3ia1 s LEU 31 N -3.61 2.60 0.95 1.79 1.43 -0.47 -0.26 118.68 121.11 3ia1 s LEU 31 Ca 0.34 -0.27 -0.13 0.00 -1.03 0.00 0.00 54.13 53.04 3ia1 s LEU 31 Cb 0.07 -1.51 0.16 0.00 0.03 0.00 0.00 46.19 44.94 3ia1 s LEU 31 CO 0.16 0.33 1.13 1.51 0.23 0.00 0.00 176.35 179.71 3ia1 s ASP 32 N -0.80 3.17 0.59 2.29 1.47 0.03 -1.00 116.67 122.42 3ia1 s ASP 32 Ca 0.12 0.97 0.34 0.00 1.18 0.00 0.00 52.55 55.16 3ia1 s ASP 32 Cb -0.10 -1.53 1.87 0.00 -0.34 0.00 0.00 42.92 42.81 3ia1 s ASP 32 CO 0.01 -2.76 2.22 -0.65 0.68 0.00 0.00 175.17 174.66 3ia1 h PRO 33 N -1.64 0.00 -0.00 2.11 0.11 -1.90 0.01 132.00 130.68 3ia1 h PRO 33 Ca -0.51 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3ia1 h PRO 33 Cb 1.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.44 3ia1 h PRO 33 CO 0.59 0.04 -0.07 1.63 -0.21 0.00 0.00 178.00 179.98 3ia1 n LYS 34 N -3.47 0.33 -0.22 1.05 5.02 -1.26 -4.88 118.16 114.73 3ia1 n LYS 34 Ca -0.02 -0.05 0.00 0.00 -2.02 0.00 0.00 58.31 56.21 3ia1 n LYS 34 Cb 0.15 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.66 3ia1 n LYS 34 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3ia1 n GLY 35 N 1.36 0.81 3.73 0.72 0.00 -0.01 -5.06 105.19 106.75 3ia1 n GLY 35 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 3ia1 n GLY 35 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3ia1 s GLN 36 N -0.78 4.58 0.23 1.61 -1.52 -1.26 -4.75 119.66 117.77 3ia1 s GLN 36 Ca 0.00 1.69 -0.30 0.00 -1.95 0.00 0.00 55.36 54.80 3ia1 s GLN 36 Cb 0.00 -3.30 -0.09 0.00 -0.22 0.00 0.00 33.01 29.40 3ia1 s GLN 36 CO 0.00 0.05 1.20 -1.25 -0.25 0.00 0.00 175.29 175.04 3ia1 s PRO 37 N -0.13 4.50 -0.17 2.91 0.04 -1.26 -0.79 135.00 140.09 3ia1 s PRO 37 Ca 0.50 1.92 0.01 0.00 0.04 0.00 0.00 61.00 63.47 3ia1 s PRO 37 Cb -0.29 -3.20 0.03 0.00 0.04 0.00 0.00 34.50 31.08 3ia1 s PRO 37 CO 0.34 -0.04 -0.12 0.08 0.04 0.00 0.00 177.00 177.29 3ia1 s VAL 38 N -0.43 1.58 0.24 -0.36 1.01 0.64 -4.88 120.40 118.19 3ia1 s VAL 38 Ca 0.51 -0.79 0.02 0.00 0.00 0.00 0.00 61.98 61.71 3ia1 s VAL 38 Cb -0.34 -1.57 -0.05 0.00 0.00 0.00 0.00 36.38 34.42 3ia1 s VAL 38 CO 0.40 0.32 0.07 0.42 0.00 0.00 0.00 175.10 176.31 3ia1 s THR 39 N 1.46 0.64 0.54 3.92 -4.23 -1.26 -1.48 115.64 115.23 3ia1 s THR 39 Ca 0.02 -2.00 0.29 0.00 -1.18 0.00 0.00 61.69 58.82 3ia1 s THR 39 Cb -0.14 -2.50 0.44 0.00 1.34 0.00 0.00 72.50 71.64 3ia1 s THR 39 CO -0.10 -0.13 1.93 -0.65 -0.54 0.00 0.00 174.62 175.13 3ia1 h PRO 40 N 2.45 0.00 -0.12 3.99 0.11 -1.86 -0.66 132.00 135.92 3ia1 h PRO 40 Ca -0.38 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.62 3ia1 h PRO 40 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3ia1 h PRO 40 CO 0.62 0.00 -0.37 0.00 -0.21 0.00 0.00 178.00 178.04 3ia1 h ALA 41 N 1.60 0.21 0.00 -0.75 0.00 -1.95 -3.35 119.26 115.01 3ia1 h ALA 41 Ca 0.33 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.80 3ia1 h ALA 41 Cb 1.39 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.16 3ia1 h ALA 41 CO -0.00 0.29 -0.54 1.79 0.00 0.00 0.00 179.25 180.79 3ia1 h THR 42 N 0.05 0.00 -2.16 0.00 1.35 -1.68 -3.46 112.91 107.01 3ia1 h THR 42 Ca -0.01 -0.98 -0.63 0.00 -0.55 0.00 0.00 66.41 64.24 3ia1 h THR 42 Cb 0.99 1.71 0.10 0.00 -1.73 0.00 0.00 68.15 69.22 3ia1 h THR 42 CO 0.08 0.00 0.13 0.52 -0.25 0.00 0.00 175.52 176.00 3ia1 n VAL 43 N -2.85 1.59 -3.02 6.82 0.31 -0.34 -4.86 118.33 115.98 3ia1 n VAL 43 Ca 0.02 -0.40 -0.42 0.00 -0.01 0.00 0.00 64.34 63.53 3ia1 n VAL 43 Cb 0.54 -0.86 -0.06 0.00 -0.91 0.00 0.00 33.84 32.55 3ia1 n VAL 43 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 3ia1 s SER 44 N -0.39 6.53 0.08 4.52 0.01 -1.26 -5.03 113.70 118.16 3ia1 s SER 44 Ca 0.64 0.37 0.04 0.00 1.31 0.00 0.00 55.95 58.31 3ia1 s SER 44 Cb -0.77 -2.37 -0.04 0.00 0.21 0.00 0.00 66.02 63.05 3ia1 s SER 44 CO 0.57 -0.63 0.03 -0.54 0.41 0.00 0.00 173.24 173.08 3ia1 s LYS 45 N 2.89 2.71 1.22 12.44 1.02 -1.26 -3.80 119.74 134.96 3ia1 s LYS 45 Ca 0.29 -0.76 -0.13 0.00 0.02 0.00 0.00 55.97 55.38 3ia1 s LYS 45 Cb -0.14 -2.63 0.31 0.00 -0.52 0.00 0.00 37.83 34.85 3ia1 s LYS 45 CO 0.15 0.56 1.01 -1.25 -0.92 0.00 0.00 175.35 174.89 3ia1 s PRO 46 N -2.30 -1.36 0.12 -1.68 0.04 -1.26 -4.83 135.00 123.72 3ia1 s PRO 46 Ca 0.27 0.79 -0.12 0.00 0.04 0.00 0.00 61.00 61.98 3ia1 s PRO 46 Cb -0.12 -1.50 0.02 0.00 0.04 0.00 0.00 34.50 32.93 3ia1 s PRO 46 CO 0.20 -4.01 0.31 0.00 0.04 0.00 0.00 177.00 173.54 3ia1 s ALA 47 N -2.38 -0.55 -0.04 8.56 0.00 -0.58 -4.40 121.76 122.37 3ia1 s ALA 47 Ca 0.69 -0.37 0.05 0.00 0.00 0.00 0.00 51.96 52.33 3ia1 s ALA 47 Cb -0.25 0.64 -0.02 0.00 0.00 0.00 0.00 23.12 23.48 3ia1 s ALA 47 CO 0.66 -0.60 -0.19 0.08 0.00 0.00 0.00 175.76 175.71 3ia1 s VAL 48 N -3.85 2.69 -0.08 0.00 1.01 -0.70 -0.86 120.40 118.61 3ia1 s VAL 48 Ca 0.06 -0.86 0.03 0.00 0.00 0.00 0.00 61.98 61.21 3ia1 s VAL 48 Cb 0.03 -2.02 -0.02 0.00 0.00 0.00 0.00 36.38 34.37 3ia1 s VAL 48 CO -0.10 0.58 -0.17 -0.63 0.00 0.00 0.00 175.10 174.78 3ia1 s ILE 49 N -0.60 2.75 -0.08 2.22 1.01 -0.15 -0.37 121.20 125.98 3ia1 s ILE 49 Ca 0.09 -0.81 0.04 0.00 0.00 0.00 0.00 60.65 59.97 3ia1 s ILE 49 Cb -0.11 -2.09 0.00 0.00 0.01 0.00 0.00 42.46 40.28 3ia1 s ILE 49 CO 0.00 0.56 -0.21 -0.69 0.00 0.00 0.00 174.94 174.61 3ia1 s VAL 50 N -0.19 1.81 -0.15 2.92 1.01 0.19 -0.47 120.40 125.52 3ia1 s VAL 50 Ca -0.01 -0.89 -0.08 0.00 0.00 0.00 0.00 61.98 61.00 3ia1 s VAL 50 Cb -0.13 -1.57 -0.04 0.00 0.00 0.00 0.00 36.38 34.63 3ia1 s VAL 50 CO 0.03 0.51 0.12 -0.36 0.00 0.00 0.00 175.10 175.40 3ia1 s PHE 51 N 0.27 3.49 0.35 5.22 0.08 -0.51 -1.01 117.98 125.86 3ia1 s PHE 51 Ca -0.14 0.41 0.01 0.00 0.12 0.00 0.00 56.93 57.34 3ia1 s PHE 51 Cb -0.16 -2.01 -0.01 0.00 -0.57 0.00 0.00 43.02 40.27 3ia1 s PHE 51 CO 0.06 0.53 0.42 1.67 -0.10 0.00 0.00 175.22 177.80 3ia1 s TRP 52 N -0.46 1.32 -0.07 0.36 1.48 -0.83 -3.20 118.94 117.54 3ia1 s TRP 52 Ca 0.12 -1.44 -0.16 0.00 -1.06 0.00 0.00 56.10 53.56 3ia1 s TRP 52 Cb -0.12 -0.29 0.03 0.00 -1.16 0.00 0.00 33.47 31.93 3ia1 s TRP 52 CO 0.02 -1.07 0.38 0.00 -4.06 0.00 0.00 176.95 172.21 3ia1 s ALA 53 N -3.11 -0.94 0.50 2.67 0.00 -1.26 -0.63 121.76 118.98 3ia1 s ALA 53 Ca 0.34 0.71 0.26 0.00 0.00 0.00 0.00 51.96 53.27 3ia1 s ALA 53 Cb 0.00 -0.21 1.54 0.00 0.00 0.00 0.00 23.12 24.46 3ia1 s ALA 53 CO 0.23 -0.24 2.14 0.66 0.00 0.00 0.00 175.76 178.56 3ia1 h SER 54 N 4.42 0.00 0.08 0.00 4.64 -2.00 -1.24 113.55 119.45 3ia1 h SER 54 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 3ia1 h SER 54 Cb 1.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 3ia1 h SER 54 CO 0.34 0.07 -0.04 -2.67 -0.87 0.00 0.00 176.83 173.67 3ia1 n TRP 55 N -3.87 0.00 -3.34 4.77 4.27 -1.26 -4.73 117.44 113.27 3ia1 n TRP 55 Ca -0.02 0.00 -0.45 0.00 -3.89 0.00 0.00 57.50 53.13 3ia1 n TRP 55 Cb 0.16 -0.04 -0.06 0.00 -1.36 0.00 0.00 31.31 30.01 3ia1 n TRP 55 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 3ia1 h THR 57 N 5.87 1.20 -0.64 0.00 1.35 -1.85 -2.58 112.91 116.25 3ia1 h THR 57 Ca -0.29 -0.59 -0.06 0.00 -0.55 0.00 0.00 66.41 64.91 3ia1 h THR 57 Cb 1.10 0.48 -0.03 0.00 -1.73 0.00 0.00 68.15 67.97 3ia1 h THR 57 CO 0.99 0.24 0.15 0.58 -0.25 0.00 0.00 175.52 177.23 3ia1 h VAL 58 N 0.83 1.25 0.22 6.82 2.07 -1.96 0.46 116.25 125.94 3ia1 h VAL 58 Ca 0.20 -0.94 0.00 0.00 0.82 0.00 0.00 66.70 66.79 3ia1 h VAL 58 Cb 0.12 0.60 -0.01 0.00 -1.52 0.00 0.00 31.29 30.48 3ia1 h VAL 58 CO -0.02 0.35 -0.19 0.00 0.02 0.00 0.00 177.57 177.73 3ia1 h LYS 60 N -0.43 0.76 0.00 0.00 1.57 -1.24 -2.37 116.57 114.86 3ia1 h LYS 60 Ca -0.01 -0.15 -0.02 0.00 -1.87 0.00 0.00 60.65 58.61 3ia1 h LYS 60 Cb 0.39 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.58 3ia1 h LYS 60 CO -0.03 0.69 -0.08 0.00 -0.57 0.00 0.00 179.45 179.46 3ia1 h ALA 61 N 1.39 1.36 0.00 3.86 0.00 -0.70 -2.01 119.26 123.16 3ia1 h ALA 61 Ca 0.16 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3ia1 h ALA 61 Cb 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3ia1 h ALA 61 CO -0.00 0.10 -0.30 0.39 0.00 0.00 0.00 179.25 179.44 3ia1 n GLU 62 N -3.71 0.23 -0.20 0.00 -0.58 -0.90 -4.31 120.64 111.18 3ia1 n GLU 62 Ca -0.02 0.12 -0.05 0.00 -0.42 0.00 0.00 57.16 56.80 3ia1 n GLU 62 Cb 0.19 -1.70 0.06 0.00 -0.57 0.00 0.00 31.44 29.41 3ia1 n GLU 62 CO 0.00 0.00 0.00 0.74 -0.48 0.00 0.00 177.13 177.39 3ia1 h PHE 63 N 0.00 0.66 -0.56 -0.32 0.04 -1.33 -1.96 116.94 113.47 3ia1 h PHE 63 Ca 0.00 0.02 0.07 0.00 2.80 0.00 0.00 57.97 60.86 3ia1 h PHE 63 Cb 0.70 -0.21 -0.06 0.00 2.20 0.00 0.00 35.95 38.58 3ia1 h PHE 63 CO 0.00 0.37 0.24 -1.35 -0.60 0.00 0.00 178.31 176.97 3ia1 h PRO 64 N 0.69 0.43 -0.53 1.51 0.11 -1.77 0.12 132.00 132.55 3ia1 h PRO 64 Ca 0.24 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 66.24 3ia1 h PRO 64 Cb 0.04 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 31.03 3ia1 h PRO 64 CO -0.11 0.28 0.03 0.78 -0.21 0.00 0.00 178.00 178.77 3ia1 h GLY 65 N 0.44 0.99 1.07 -0.55 0.00 -1.79 -0.92 103.07 102.32 3ia1 h GLY 65 Ca 0.27 -0.71 -0.06 0.00 0.00 0.00 0.00 47.33 46.83 3ia1 h GLY 65 CO -0.24 0.66 0.23 1.41 0.00 0.00 0.00 176.54 178.59 3ia1 h LEU 66 N 0.80 1.08 -0.76 3.11 3.38 -1.12 -2.73 115.31 119.07 3ia1 h LEU 66 Ca 0.15 -0.21 -0.13 0.00 0.09 0.00 0.00 57.88 57.79 3ia1 h LEU 66 Cb 0.49 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 3ia1 h LEU 66 CO 0.02 1.01 -0.50 -0.74 0.09 0.00 0.00 178.44 178.31 3ia1 h HIS 67 N 1.11 0.35 -0.27 1.13 2.76 -0.38 -0.85 115.15 119.00 3ia1 h HIS 67 Ca 0.24 -0.12 0.03 0.00 -2.20 0.00 0.00 60.37 58.33 3ia1 h HIS 67 Cb 0.31 -0.07 -0.03 0.00 1.55 0.00 0.00 27.41 29.17 3ia1 h HIS 67 CO 0.03 0.74 0.08 -0.09 -1.30 0.00 0.00 177.93 177.38 3ia1 h ARG 68 N 0.23 0.18 -0.74 5.26 2.43 -1.05 0.11 114.38 120.81 3ia1 h ARG 68 Ca 0.01 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3ia1 h ARG 68 Cb 0.97 -0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 30.44 3ia1 h ARG 68 CO 0.08 0.12 0.47 0.28 -1.51 0.00 0.00 179.97 179.41 3ia1 h VAL 69 N 0.19 1.20 -0.49 0.20 2.07 -1.16 -0.73 116.25 117.53 3ia1 h VAL 69 Ca 0.12 -0.40 0.04 0.00 0.82 0.00 0.00 66.70 67.28 3ia1 h VAL 69 Cb 0.10 0.14 -0.04 0.00 -1.52 0.00 0.00 31.29 29.97 3ia1 h VAL 69 CO -0.14 0.20 0.24 0.00 0.02 0.00 0.00 177.57 177.90 3ia1 h ALA 70 N 1.25 0.62 -0.14 1.67 0.00 -0.70 -1.79 119.26 120.18 3ia1 h ALA 70 Ca 0.27 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 3ia1 h ALA 70 Cb -0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3ia1 h ALA 70 CO -0.05 -0.11 0.06 0.93 0.00 0.00 0.00 179.25 180.08 3ia1 h GLU 71 N 0.48 0.20 0.00 0.00 5.08 -0.37 -0.40 114.58 119.56 3ia1 h GLU 71 Ca 0.22 -0.03 -0.10 0.00 -1.00 0.00 0.00 59.36 58.44 3ia1 h GLU 71 Cb 0.13 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 3ia1 h GLU 71 CO -0.16 0.28 -0.49 1.05 -1.00 0.00 0.00 179.01 178.69 3ia1 h GLU 72 N 0.07 0.00 0.00 2.33 4.11 -1.00 -3.25 114.58 116.84 3ia1 h GLU 72 Ca 0.05 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 59.32 3ia1 h GLU 72 Cb 0.15 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 3ia1 h GLU 72 CO -0.00 0.49 -1.65 0.25 0.07 0.00 0.00 179.01 178.16 3ia1 n THR 73 N -3.48 0.94 -1.00 -1.06 -2.24 -0.68 -4.66 114.28 102.09 3ia1 n THR 73 Ca 0.00 -0.67 0.00 0.00 -2.27 0.00 0.00 64.05 61.11 3ia1 n THR 73 Cb 0.61 -0.51 0.00 0.00 -2.10 0.00 0.00 70.33 68.33 3ia1 n THR 73 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ia1 n GLY 74 N 1.41 0.38 3.72 3.38 0.00 -0.16 -4.68 105.19 109.25 3ia1 n GLY 74 Ca -0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.50 3ia1 n GLY 74 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3ia1 s VAL 75 N -1.78 4.78 0.24 1.61 1.01 -1.22 -5.01 120.40 120.03 3ia1 s VAL 75 Ca 0.00 1.84 -0.30 0.00 0.00 0.00 0.00 61.98 63.52 3ia1 s VAL 75 Cb 0.00 -4.22 -0.10 0.00 0.00 0.00 0.00 36.38 32.06 3ia1 s VAL 75 CO 0.00 0.27 1.41 -2.16 0.00 0.00 0.00 175.10 174.62 3ia1 s PRO 76 N 0.46 4.29 -0.27 2.72 0.04 -1.26 -4.73 135.00 136.26 3ia1 s PRO 76 Ca 0.45 2.25 -0.05 0.00 0.04 0.00 0.00 61.00 63.69 3ia1 s PRO 76 Cb -0.21 -3.13 0.01 0.00 0.04 0.00 0.00 34.50 31.22 3ia1 s PRO 76 CO 0.25 -0.38 0.01 -0.06 0.04 0.00 0.00 177.00 176.87 3ia1 s PHE 77 N 0.00 3.10 -0.17 0.56 0.40 -1.24 -1.71 117.98 118.92 3ia1 s PHE 77 Ca 0.59 -1.17 -0.12 0.00 -0.60 0.00 0.00 56.93 55.63 3ia1 s PHE 77 Cb -0.41 -2.16 -0.05 0.00 0.51 0.00 0.00 43.02 40.91 3ia1 s PHE 77 CO 0.42 -0.62 0.24 0.71 0.70 0.00 0.00 175.22 176.67 3ia1 s TYR 78 N 1.44 3.46 -0.14 0.36 2.02 0.50 0.15 117.35 125.13 3ia1 s TYR 78 Ca 0.02 0.51 0.02 0.00 -0.37 0.00 0.00 57.07 57.26 3ia1 s TYR 78 Cb -0.17 -2.27 0.01 0.00 -0.40 0.00 0.00 41.96 39.14 3ia1 s TYR 78 CO -0.01 0.28 -0.20 0.08 -1.57 0.00 0.00 175.55 174.13 3ia1 s VAL 79 N 0.34 1.95 -0.13 0.71 1.01 0.06 -0.64 120.40 123.70 3ia1 s VAL 79 Ca 0.14 -0.91 0.01 0.00 0.00 0.00 0.00 61.98 61.22 3ia1 s VAL 79 Cb -0.12 -1.74 0.02 0.00 0.00 0.00 0.00 36.38 34.54 3ia1 s VAL 79 CO 0.02 0.53 -0.15 -0.63 0.00 0.00 0.00 175.10 174.87 3ia1 s ILE 80 N 0.92 1.56 0.05 2.22 1.01 -0.18 -1.10 121.20 125.68 3ia1 s ILE 80 Ca -0.05 -0.65 -0.25 0.00 0.00 0.00 0.00 60.65 59.70 3ia1 s ILE 80 Cb -0.15 -1.44 -0.06 0.00 0.01 0.00 0.00 42.46 40.83 3ia1 s ILE 80 CO -0.03 0.45 0.76 -0.55 0.00 0.00 0.00 174.94 175.57 3ia1 s SER 81 N 1.20 7.22 0.00 3.58 0.15 -1.26 -1.97 113.70 122.62 3ia1 s SER 81 Ca -0.01 1.45 0.30 0.00 0.70 0.00 0.00 55.95 58.39 3ia1 s SER 81 Cb -0.14 -2.47 1.47 0.00 -1.71 0.00 0.00 66.02 63.17 3ia1 s SER 81 CO -0.06 0.02 1.99 0.54 1.20 0.00 0.00 173.24 176.93 3ia1 n ARG 82 N 2.76 1.17 -3.44 5.44 1.74 0.20 -3.32 116.66 121.21 3ia1 n ARG 82 Ca -0.03 -0.38 -0.41 0.00 -0.77 0.00 0.00 57.85 56.27 3ia1 n ARG 82 Cb 0.50 -1.49 -0.10 0.00 -1.02 0.00 0.00 32.46 30.35 3ia1 n ARG 82 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3ia1 s GLU 83 N -2.10 3.57 0.45 5.56 2.56 -1.26 -4.79 118.70 122.69 3ia1 s GLU 83 Ca 0.41 -0.46 0.20 0.00 0.00 0.00 0.00 54.97 55.12 3ia1 s GLU 83 Cb 0.21 -3.80 1.16 0.00 2.00 0.00 0.00 34.13 33.71 3ia1 s GLU 83 CO 0.38 -0.49 1.90 -1.35 -0.56 0.00 0.00 175.26 175.14 3ia1 h PRO 84 N 8.46 0.30 -0.00 4.30 0.11 -1.99 -1.59 132.00 141.58 3ia1 h PRO 84 Ca -0.30 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.79 3ia1 h PRO 84 Cb 1.15 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3ia1 h PRO 84 CO 0.68 0.20 0.00 0.54 -0.21 0.00 0.00 178.00 179.20 3ia1 n ARG 85 N -4.45 1.06 -2.65 1.05 1.74 -1.26 -4.52 116.66 107.63 3ia1 n ARG 85 Ca 0.16 -0.08 -0.42 0.00 -0.77 0.00 0.00 57.85 56.74 3ia1 n ARG 85 Cb 0.65 -1.47 -0.02 0.00 -1.02 0.00 0.00 32.46 30.60 3ia1 n ARG 85 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3ia1 s ASP 86 N -1.94 6.62 1.00 0.55 1.01 -0.60 -4.97 116.67 118.33 3ia1 s ASP 86 Ca 0.45 -1.82 -0.12 0.00 0.71 0.00 0.00 52.55 51.76 3ia1 s ASP 86 Cb 0.21 -2.53 0.19 0.00 1.01 0.00 0.00 42.92 41.79 3ia1 s ASP 86 CO 0.35 -1.33 1.09 0.42 0.21 0.00 0.00 175.17 175.91 3ia1 s THR 87 N 4.26 2.11 0.22 -1.27 -4.23 -1.26 -4.68 115.64 110.79 3ia1 s THR 87 Ca 0.45 0.04 -0.12 0.00 -1.18 0.00 0.00 61.69 60.88 3ia1 s THR 87 Cb -0.00 -2.51 0.26 0.00 1.34 0.00 0.00 72.50 71.59 3ia1 s THR 87 CO -0.06 -0.05 1.62 -0.09 -0.54 0.00 0.00 174.62 175.51 3ia1 h ARG 88 N -1.91 0.02 -0.61 3.99 2.43 -1.98 -0.19 114.38 116.13 3ia1 h ARG 88 Ca -0.54 -0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 58.60 3ia1 h ARG 88 Cb 1.33 -0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.84 3ia1 h ARG 88 CO 0.57 0.01 0.28 0.93 -1.51 0.00 0.00 179.97 180.25 3ia1 h GLU 89 N 0.02 0.90 0.19 0.20 3.07 -1.99 -0.24 114.58 116.73 3ia1 h GLU 89 Ca 0.33 -0.14 -0.01 0.00 -0.50 0.00 0.00 59.36 59.04 3ia1 h GLU 89 Cb 0.52 -0.16 0.00 0.00 -0.84 0.00 0.00 28.75 28.28 3ia1 h GLU 89 CO -0.68 0.74 -0.09 0.28 -1.40 0.00 0.00 179.01 177.86 3ia1 h VAL 90 N 0.85 0.87 -0.11 3.13 2.07 -1.74 -2.51 116.25 118.81 3ia1 h VAL 90 Ca 0.21 -0.33 0.03 0.00 0.82 0.00 0.00 66.70 67.43 3ia1 h VAL 90 Cb 0.15 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 3ia1 h VAL 90 CO -0.02 0.08 -0.07 0.58 0.02 0.00 0.00 177.57 178.16 3ia1 h VAL 91 N -0.42 0.80 0.00 2.57 2.07 -0.84 -2.54 116.25 117.89 3ia1 h VAL 91 Ca -0.03 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.45 3ia1 h VAL 91 Cb 0.32 0.80 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 3ia1 h VAL 91 CO 0.04 0.00 -0.21 -0.07 0.02 0.00 0.00 177.57 177.35 3ia1 h LEU 92 N -0.07 0.00 0.23 2.57 3.38 -1.06 -1.06 115.31 119.30 3ia1 h LEU 92 Ca 0.06 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 3ia1 h LEU 92 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 3ia1 h LEU 92 CO -0.15 0.21 -0.11 -0.08 0.09 0.00 0.00 178.44 178.40 3ia1 h GLU 93 N 0.00 -0.29 -0.49 1.13 4.57 -1.13 -2.12 114.58 116.25 3ia1 h GLU 93 Ca -0.00 0.02 0.03 0.00 -1.18 0.00 0.00 59.36 58.22 3ia1 h GLU 93 Cb 0.39 0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 29.02 3ia1 h GLU 93 CO 0.03 -0.00 0.33 1.88 -1.18 0.00 0.00 179.01 180.06 3ia1 h TYR 94 N -0.58 0.55 -0.00 0.92 0.05 -1.16 -2.82 116.97 113.92 3ia1 h TYR 94 Ca -0.03 0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.76 3ia1 h TYR 94 Cb 0.43 -0.18 0.00 0.00 1.01 0.00 0.00 36.73 37.98 3ia1 h TYR 94 CO 0.01 0.33 -0.25 -1.33 -1.05 0.00 0.00 178.16 175.87 3ia1 n MET 95 N -4.47 0.22 0.13 4.88 2.81 -0.43 -4.35 117.12 115.91 3ia1 n MET 95 Ca 0.05 -0.09 0.04 0.00 -1.81 0.00 0.00 57.70 55.89 3ia1 n MET 95 Cb 0.13 -1.50 0.45 0.00 -0.71 0.00 0.00 33.22 31.58 3ia1 n MET 95 CO 0.00 0.00 0.00 1.57 1.51 0.00 0.00 175.97 179.05 3ia1 h LYS 96 N 0.22 0.23 -0.60 0.03 2.10 -1.11 -0.77 116.57 116.66 3ia1 h LYS 96 Ca 0.00 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 58.61 3ia1 h LYS 96 Cb 0.47 -0.04 0.00 0.00 -0.90 0.00 0.00 32.23 31.76 3ia1 h LYS 96 CO 0.00 0.30 0.00 0.25 -2.00 0.00 0.00 179.45 178.00 3ia1 n THR 97 N -4.35 1.18 -3.40 0.07 -2.24 -1.26 -4.42 114.28 99.86 3ia1 n THR 97 Ca -0.01 -0.75 -0.26 0.00 -2.27 0.00 0.00 64.05 60.76 3ia1 n THR 97 Cb 0.20 -0.03 -0.08 0.00 -2.10 0.00 0.00 70.33 68.32 3ia1 n THR 97 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3ia1 n TYR 98 N 0.63 2.34 0.30 4.78 4.01 -0.30 -4.96 117.16 123.96 3ia1 n TYR 98 Ca 0.17 -3.98 0.17 0.00 -0.16 0.00 0.00 57.90 54.10 3ia1 n TYR 98 Cb 0.62 -0.47 0.91 0.00 -0.31 0.00 0.00 39.34 40.09 3ia1 n TYR 98 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3ia1 h PRO 99 N 4.31 0.00 -0.02 -0.72 0.13 -1.77 -0.66 132.00 133.27 3ia1 h PRO 99 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3ia1 h PRO 99 Cb 0.74 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.87 3ia1 h PRO 99 CO 0.71 0.04 0.00 0.54 -0.23 0.00 0.00 178.00 179.06 3ia1 n ARG 100 N -3.36 1.60 -3.40 0.86 5.12 -1.26 -4.80 116.66 111.42 3ia1 n ARG 100 Ca -0.02 -0.87 -0.38 0.00 -1.93 0.00 0.00 57.85 54.65 3ia1 n ARG 100 Cb 0.18 -1.48 -0.06 0.00 -1.16 0.00 0.00 32.46 29.94 3ia1 n ARG 100 CO 0.00 0.00 0.00 -0.06 -1.93 0.00 0.00 177.63 175.64 3ia1 s PHE 101 N -1.99 3.71 -0.44 -1.55 0.08 -0.26 -3.62 117.98 113.91 3ia1 s PHE 101 Ca 0.39 1.05 -0.08 0.00 0.12 0.00 0.00 56.93 58.41 3ia1 s PHE 101 Cb 0.21 -2.40 0.10 0.00 -0.57 0.00 0.00 43.02 40.36 3ia1 s PHE 101 CO 0.34 0.53 0.28 0.42 -0.10 0.00 0.00 175.22 176.69 3ia1 s ILE 102 N -0.74 4.03 0.31 0.64 1.01 0.12 -4.99 121.20 121.58 3ia1 s ILE 102 Ca 0.26 -1.67 -0.29 0.00 0.00 0.00 0.00 60.65 58.94 3ia1 s ILE 102 Cb -0.17 -3.59 -0.10 0.00 0.01 0.00 0.00 42.46 38.61 3ia1 s ILE 102 CO 0.14 -0.64 1.28 -2.84 0.00 0.00 0.00 174.94 172.88 3ia1 s PRO 103 N 1.35 4.40 -0.19 2.79 0.02 -1.26 -0.76 135.00 141.34 3ia1 s PRO 103 Ca 0.05 2.14 -0.05 0.00 0.02 0.00 0.00 61.00 63.16 3ia1 s PRO 103 Cb -0.24 -3.10 -0.03 0.00 0.02 0.00 0.00 34.50 31.15 3ia1 s PRO 103 CO -0.00 -0.15 -0.01 -0.51 -0.33 0.00 0.00 177.00 176.00 3ia1 s LEU 104 N -1.49 3.28 0.43 -5.54 1.43 -0.25 -3.99 118.68 112.55 3ia1 s LEU 104 Ca 0.50 -0.17 0.06 0.00 -1.03 0.00 0.00 54.13 53.49 3ia1 s LEU 104 Cb -0.38 -1.82 -0.06 0.00 0.03 0.00 0.00 46.19 43.96 3ia1 s LEU 104 CO 0.49 0.10 0.03 -0.76 0.23 0.00 0.00 176.35 176.45 3ia1 s LEU 105 N 0.79 2.79 0.37 1.79 1.43 -0.17 -4.66 118.68 121.01 3ia1 s LEU 105 Ca 0.00 -1.39 -0.28 0.00 -1.03 0.00 0.00 54.13 51.43 3ia1 s LEU 105 Cb -0.14 -0.93 -0.11 0.00 0.03 0.00 0.00 46.19 45.04 3ia1 s LEU 105 CO 0.02 -0.55 1.44 0.00 0.23 0.00 0.00 176.35 177.49 3ia1 s ALA 106 N -2.73 3.53 0.19 4.21 0.00 -1.26 -1.36 121.76 124.33 3ia1 s ALA 106 Ca 0.30 1.49 0.03 0.00 0.00 0.00 0.00 51.96 53.78 3ia1 s ALA 106 Cb 0.07 -3.58 0.03 0.00 0.00 0.00 0.00 23.12 19.65 3ia1 s ALA 106 CO 0.16 -0.97 0.24 -1.13 0.00 0.00 0.00 175.76 174.05 3ia1 n SER 107 N 0.48 0.89 0.29 0.00 3.41 -0.55 -4.40 113.62 113.73 3ia1 n SER 107 Ca 0.01 -1.54 0.18 0.00 -0.26 0.00 0.00 58.87 57.26 3ia1 n SER 107 Cb 0.40 -0.11 0.87 0.00 -0.26 0.00 0.00 64.21 65.10 3ia1 n SER 107 CO 0.00 0.00 0.00 -2.24 -0.16 0.00 0.00 175.04 172.64 3ia1 h ASP 108 N 0.07 0.00 0.00 4.04 2.03 -1.96 -3.30 116.42 117.30 3ia1 h ASP 108 Ca -0.10 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.20 3ia1 h ASP 108 Cb 0.42 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.92 3ia1 h ASP 108 CO 0.14 0.04 -1.36 -2.11 -1.03 0.00 0.00 179.24 174.92 3ia1 n ARG 109 N -3.25 0.32 -3.87 4.15 1.85 -1.26 -5.04 116.66 109.56 3ia1 n ARG 109 Ca -0.01 -0.07 -0.12 0.00 -1.00 0.00 0.00 57.85 56.65 3ia1 n ARG 109 Cb 0.21 -1.19 -0.13 0.00 -1.05 0.00 0.00 32.46 30.30 3ia1 n ARG 109 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 3ia1 s ASP 110 N -2.93 -0.01 0.04 2.89 1.01 -1.24 -5.04 116.67 111.39 3ia1 s ASP 110 Ca -0.03 0.00 -0.09 0.00 0.71 0.00 0.00 52.55 53.14 3ia1 s ASP 110 Cb 0.05 0.09 -0.05 0.00 1.01 0.00 0.00 42.92 44.02 3ia1 s ASP 110 CO 0.34 -0.06 0.35 -0.13 0.21 0.00 0.00 175.17 175.88 3ia1 s ARG 111 N -0.21 3.71 0.22 8.23 0.52 -1.26 -1.48 118.95 128.69 3ia1 s ARG 111 Ca -0.02 0.11 -0.08 0.00 -0.52 0.00 0.00 55.73 55.22 3ia1 s ARG 111 Cb -0.02 -3.05 0.37 0.00 0.52 0.00 0.00 34.95 32.77 3ia1 s ARG 111 CO -0.00 0.61 1.70 -1.35 0.02 0.00 0.00 175.30 176.28 3ia1 h PRO 112 N 3.93 0.28 -0.20 3.54 0.11 -1.86 -2.27 132.00 135.53 3ia1 h PRO 112 Ca -0.50 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 65.55 3ia1 h PRO 112 Cb 1.20 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 3ia1 h PRO 112 CO 0.66 0.18 -0.09 1.12 -0.21 0.00 0.00 178.00 179.66 3ia1 h HIS 113 N 0.29 0.32 -0.46 0.65 2.07 -1.86 -0.80 115.15 115.35 3ia1 h HIS 113 Ca 0.36 -0.03 -0.06 0.00 -2.85 0.00 0.00 60.37 57.79 3ia1 h HIS 113 Cb 0.56 -0.09 -0.02 0.00 2.57 0.00 0.00 27.41 30.43 3ia1 h HIS 113 CO -0.24 0.40 0.06 0.93 -3.07 0.00 0.00 177.93 176.00 3ia1 h GLU 114 N 0.29 0.77 -0.45 5.12 5.08 -1.78 -2.39 114.58 121.23 3ia1 h GLU 114 Ca 0.06 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 3ia1 h GLU 114 Cb 0.34 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.48 3ia1 h GLU 114 CO 0.02 0.79 0.19 0.28 -1.00 0.00 0.00 179.01 179.28 3ia1 h VAL 115 N 0.63 1.20 -0.79 3.13 2.07 -0.89 -2.84 116.25 118.76 3ia1 h VAL 115 Ca 0.14 -0.61 0.04 0.00 0.82 0.00 0.00 66.70 67.09 3ia1 h VAL 115 Cb 0.40 0.77 -0.05 0.00 -1.52 0.00 0.00 31.29 30.90 3ia1 h VAL 115 CO 0.01 0.23 0.52 0.00 0.02 0.00 0.00 177.57 178.35 3ia1 h ALA 116 N 1.03 1.54 0.00 1.67 0.00 -1.01 -0.87 119.26 121.62 3ia1 h ALA 116 Ca 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3ia1 h ALA 116 Cb 0.18 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.70 3ia1 h ALA 116 CO -0.01 0.37 0.00 0.00 0.00 0.00 0.00 179.25 179.61 3ia1 n ALA 117 N -2.42 1.66 1.49 0.00 0.00 -0.91 -2.23 120.51 118.09 3ia1 n ALA 117 Ca 0.10 -0.05 0.14 0.00 0.00 0.00 0.00 53.44 53.63 3ia1 n ALA 117 Cb 0.13 -1.21 0.54 0.00 0.00 0.00 0.00 19.45 18.91 3ia1 n ALA 117 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3ia1 n ARG 118 N -1.43 1.39 -0.02 0.00 1.74 -0.33 -4.29 116.66 113.73 3ia1 n ARG 118 Ca 0.04 -0.75 0.13 0.00 -0.77 0.00 0.00 57.85 56.51 3ia1 n ARG 118 Cb 0.14 -1.48 0.50 0.00 -1.02 0.00 0.00 32.46 30.59 3ia1 n ARG 118 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 3ia1 n PHE 119 N -0.15 0.04 -1.97 -1.55 3.01 -0.94 -4.76 117.46 111.14 3ia1 n PHE 119 Ca 0.18 -0.02 -0.15 0.00 1.01 0.00 0.00 57.45 58.47 3ia1 n PHE 119 Cb 0.33 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.77 3ia1 n PHE 119 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3ia1 n LYS 120 N 0.19 -1.12 -4.22 -1.08 5.02 -1.26 -5.00 118.16 110.69 3ia1 n LYS 120 Ca 0.18 0.83 -0.17 0.00 -2.02 0.00 0.00 58.31 57.13 3ia1 n LYS 120 Cb 0.35 -5.07 -0.11 0.00 -0.02 0.00 0.00 35.03 30.17 3ia1 n LYS 120 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3ia1 s VAL 121 N -2.67 1.21 -0.02 -0.18 -7.23 -1.26 -5.15 120.40 105.10 3ia1 s VAL 121 Ca 0.00 -1.71 0.04 0.00 -1.81 0.00 0.00 61.98 58.50 3ia1 s VAL 121 Cb 0.00 -1.49 -0.03 0.00 0.56 0.00 0.00 36.38 35.42 3ia1 s VAL 121 CO 0.00 -0.47 -0.12 -0.76 -0.31 0.00 0.00 175.10 173.44 3ia1 s LEU 122 N -2.48 2.88 0.00 1.32 1.43 -1.26 -4.90 118.68 115.67 3ia1 s LEU 122 Ca 0.08 -0.21 0.00 0.00 -1.03 0.00 0.00 54.13 52.97 3ia1 s LEU 122 Cb -0.04 -1.64 0.00 0.00 0.03 0.00 0.00 46.19 44.54 3ia1 s LEU 122 CO 0.02 0.31 0.00 0.61 0.23 0.00 0.00 176.35 177.52 3ia1 n GLY 123 N 1.94 -1.12 3.37 -3.19 0.00 -1.26 -5.00 105.19 99.93 3ia1 n GLY 123 Ca -0.17 -1.22 -0.11 0.00 0.00 0.00 0.00 46.02 44.52 3ia1 n GLY 123 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3ia1 s GLN 124 N 0.00 1.17 0.44 1.61 0.00 -1.26 -4.69 119.66 116.94 3ia1 s GLN 124 Ca 0.00 -0.56 -0.11 0.00 -0.00 0.00 0.00 55.36 54.69 3ia1 s GLN 124 Cb 0.00 0.53 -0.06 0.00 0.00 0.00 0.00 33.01 33.48 3ia1 s GLN 124 CO 0.00 -0.49 0.83 -1.25 0.00 0.00 0.00 175.29 174.38 3ia1 s PRO 125 N -3.70 3.78 0.06 9.60 0.04 -1.26 -4.87 135.00 138.65 3ia1 s PRO 125 Ca 0.01 0.55 0.06 0.00 0.04 0.00 0.00 61.00 61.67 3ia1 s PRO 125 Cb 0.00 -2.33 -0.03 0.00 0.04 0.00 0.00 34.50 32.19 3ia1 s PRO 125 CO -0.12 -0.12 -0.16 -1.58 0.04 0.00 0.00 177.00 175.06 3ia1 s TRP 126 N -2.49 1.38 -0.08 0.56 0.52 -1.19 -1.32 118.94 116.30 3ia1 s TRP 126 Ca 0.53 -0.40 0.02 0.00 0.02 0.00 0.00 56.10 56.26 3ia1 s TRP 126 Cb -0.10 -0.79 0.01 0.00 -1.15 0.00 0.00 33.47 31.44 3ia1 s TRP 126 CO 0.34 0.08 -0.13 0.99 0.02 0.00 0.00 176.95 178.24 3ia1 s THR 127 N -1.05 1.26 -0.08 2.01 2.01 -0.63 -1.43 115.64 117.74 3ia1 s THR 127 Ca 0.02 -0.53 0.05 0.00 0.31 0.00 0.00 61.69 61.54 3ia1 s THR 127 Cb -0.09 -1.16 -0.01 0.00 0.01 0.00 0.00 72.50 71.25 3ia1 s THR 127 CO 0.02 0.39 -0.24 -0.36 -0.69 0.00 0.00 174.62 173.74 3ia1 s PHE 128 N 0.84 2.46 -0.22 4.92 0.08 0.38 -0.98 117.98 125.47 3ia1 s PHE 128 Ca -0.11 -0.86 -0.09 0.00 0.12 0.00 0.00 56.93 56.00 3ia1 s PHE 128 Cb -0.15 -1.63 -0.04 0.00 -0.57 0.00 0.00 43.02 40.62 3ia1 s PHE 128 CO 0.01 -0.31 0.10 0.08 -0.10 0.00 0.00 175.22 175.01 3ia1 s VAL 129 N 0.07 4.89 -0.19 -0.44 1.01 -0.17 -0.98 120.40 124.60 3ia1 s VAL 129 Ca -0.10 0.01 -0.04 0.00 0.00 0.00 0.00 61.98 61.85 3ia1 s VAL 129 Cb -0.16 -3.26 -0.02 0.00 0.00 0.00 0.00 36.38 32.95 3ia1 s VAL 129 CO 0.06 0.39 -0.03 -0.69 0.00 0.00 0.00 175.10 174.82 3ia1 s VAL 130 N 0.93 3.69 0.27 2.92 1.01 -0.04 -0.97 120.40 128.22 3ia1 s VAL 130 Ca 0.05 -0.41 -0.02 0.00 0.00 0.00 0.00 61.98 61.61 3ia1 s VAL 130 Cb -0.14 -2.65 0.06 0.00 0.00 0.00 0.00 36.38 33.65 3ia1 s VAL 130 CO 0.03 0.45 0.37 -0.90 0.00 0.00 0.00 175.10 175.05 3ia1 n ASP 131 N 4.18 0.30 0.28 3.32 5.75 0.13 -1.52 116.55 128.98 3ia1 n ASP 131 Ca -0.18 -1.30 0.17 0.00 -0.01 0.00 0.00 54.79 53.47 3ia1 n ASP 131 Cb 0.52 -0.26 0.79 0.00 -1.03 0.00 0.00 41.12 41.14 3ia1 n ASP 131 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 3ia1 h ARG 132 N 0.00 0.00 -0.36 0.11 3.08 -1.88 -0.94 114.38 114.38 3ia1 h ARG 132 Ca -0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.93 3ia1 h ARG 132 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.45 3ia1 h ARG 132 CO 0.11 0.05 0.00 0.39 -1.07 0.00 0.00 179.97 179.45 3ia1 n GLU 133 N -3.23 2.03 -1.13 0.04 1.02 -1.26 -4.92 120.64 113.19 3ia1 n GLU 133 Ca -0.01 -1.58 -0.00 0.00 -0.02 0.00 0.00 57.16 55.55 3ia1 n GLU 133 Cb 0.25 -1.39 -0.00 0.00 -0.02 0.00 0.00 31.44 30.28 3ia1 n GLU 133 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ia1 n GLY 134 N 1.24 0.39 3.81 0.62 0.00 -0.36 -5.01 105.19 105.89 3ia1 n GLY 134 Ca 0.16 -1.06 -0.36 0.00 0.00 0.00 0.00 46.02 44.76 3ia1 n GLY 134 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ia1 s LYS 135 N -2.26 3.26 -0.50 1.61 1.02 -1.26 -2.82 119.74 118.79 3ia1 s LYS 135 Ca 0.00 -0.27 -0.29 0.00 0.02 0.00 0.00 55.97 55.43 3ia1 s LYS 135 Cb 0.00 -3.02 0.02 0.00 -0.52 0.00 0.00 37.83 34.31 3ia1 s LYS 135 CO 0.00 0.73 1.27 0.08 -0.92 0.00 0.00 175.35 176.51 3ia1 s VAL 136 N -1.03 4.02 -1.25 3.17 1.01 0.11 -0.69 120.40 125.73 3ia1 s VAL 136 Ca 0.16 0.99 0.14 0.00 0.00 0.00 0.00 61.98 63.27 3ia1 s VAL 136 Cb -0.12 -4.50 -0.01 0.00 0.00 0.00 0.00 36.38 31.75 3ia1 s VAL 136 CO 0.06 -1.04 0.77 1.33 0.00 0.00 0.00 175.10 176.21 3ia1 n VAL 137 N 6.88 0.00 -3.66 2.92 0.24 -0.14 -2.42 118.33 122.15 3ia1 n VAL 137 Ca 0.13 -0.35 -0.15 0.00 -2.04 0.00 0.00 64.34 61.93 3ia1 n VAL 137 Cb 0.49 1.16 -0.08 0.00 -1.47 0.00 0.00 33.84 33.93 3ia1 n VAL 137 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3ia1 s ALA 138 N -1.74 -1.36 0.06 2.33 0.00 -1.23 -4.88 121.76 114.94 3ia1 s ALA 138 Ca 0.11 1.29 0.03 0.00 0.00 0.00 0.00 51.96 53.39 3ia1 s ALA 138 Cb 0.11 -0.52 -0.03 0.00 0.00 0.00 0.00 23.12 22.68 3ia1 s ALA 138 CO 0.36 -0.29 -0.10 -0.51 0.00 0.00 0.00 175.76 175.22 3ia1 s LEU 139 N -0.34 2.27 -0.02 0.00 1.02 -1.26 -1.00 118.68 119.35 3ia1 s LEU 139 Ca -0.05 -0.59 0.01 0.00 0.02 0.00 0.00 54.13 53.52 3ia1 s LEU 139 Cb -0.03 -0.30 0.02 0.00 0.02 0.00 0.00 46.19 45.90 3ia1 s LEU 139 CO 0.04 -0.16 -0.02 -0.36 0.02 0.00 0.00 176.35 175.86 3ia1 s PHE 140 N -1.41 0.42 -0.13 0.29 0.08 -0.16 -5.00 117.98 112.07 3ia1 s PHE 140 Ca -0.06 -0.06 -0.07 0.00 0.12 0.00 0.00 56.93 56.86 3ia1 s PHE 140 Cb -0.10 -0.41 -0.04 0.00 -0.57 0.00 0.00 43.02 41.90 3ia1 s PHE 140 CO 0.01 -0.11 0.11 0.00 -0.10 0.00 0.00 175.22 175.14 3ia1 s ALA 141 N 0.68 3.72 0.00 5.36 0.00 -1.26 -1.60 121.76 128.66 3ia1 s ALA 141 Ca -0.07 -0.68 0.00 0.00 0.00 0.00 0.00 51.96 51.21 3ia1 s ALA 141 Cb -0.11 -1.93 0.00 0.00 0.00 0.00 0.00 23.12 21.08 3ia1 s ALA 141 CO -0.01 0.50 0.00 0.41 0.00 0.00 0.00 175.76 176.66 3ia1 n GLY 142 N 2.40 1.10 3.67 0.00 0.00 -0.44 -4.65 105.19 107.27 3ia1 n GLY 142 Ca -0.19 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 44.63 3ia1 n GLY 142 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3ia1 s ARG 143 N 0.00 4.27 0.24 1.61 6.06 -1.26 -4.73 118.95 125.14 3ia1 s ARG 143 Ca 0.00 1.79 -0.21 0.00 -2.50 0.00 0.00 55.73 54.81 3ia1 s ARG 143 Cb 0.00 -3.68 -0.09 0.00 0.06 0.00 0.00 34.95 31.24 3ia1 s ARG 143 CO 0.00 -0.61 0.78 0.00 -2.50 0.00 0.00 175.30 172.96 3ia1 s ALA 144 N 2.91 3.37 0.33 6.12 0.00 -1.26 -5.03 121.76 128.20 3ia1 s ALA 144 Ca 0.59 0.25 -0.28 0.00 0.00 0.00 0.00 51.96 52.53 3ia1 s ALA 144 Cb -0.26 -2.91 -0.10 0.00 0.00 0.00 0.00 23.12 19.86 3ia1 s ALA 144 CO 0.21 0.29 1.19 0.20 0.00 0.00 0.00 175.76 177.65 3ia1 s GLY 145 N -1.63 2.99 0.09 0.00 0.00 -1.26 -4.92 107.32 102.58 3ia1 s GLY 145 Ca 0.44 1.05 -0.26 0.00 0.00 0.00 0.00 44.72 45.95 3ia1 s GLY 145 CO 0.22 1.64 1.69 -0.09 0.00 0.00 0.00 173.10 176.56 3ia1 h ARG 146 N 3.32 -0.31 -0.57 2.90 2.43 -1.97 0.27 114.38 120.46 3ia1 h ARG 146 Ca -0.48 0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 58.65 3ia1 h ARG 146 Cb 1.22 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.82 3ia1 h ARG 146 CO 0.65 -0.20 0.10 1.49 -1.51 0.00 0.00 179.97 180.50 3ia1 h GLU 147 N -0.32 0.93 -0.22 0.20 4.81 -1.99 -1.44 114.58 116.55 3ia1 h GLU 147 Ca -0.02 -0.24 0.04 0.00 -0.13 0.00 0.00 59.36 59.01 3ia1 h GLU 147 Cb 0.27 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 29.49 3ia1 h GLU 147 CO 0.02 0.88 -0.03 0.00 -0.73 0.00 0.00 179.01 179.15 3ia1 h ALA 148 N 1.01 0.16 -0.34 2.92 0.00 -1.92 0.58 119.26 121.67 3ia1 h ALA 148 Ca 0.17 0.08 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 3ia1 h ALA 148 Cb 0.39 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 3ia1 h ALA 148 CO 0.01 -0.46 0.05 1.25 0.00 0.00 0.00 179.25 180.10 3ia1 h LEU 149 N 0.03 0.55 -0.54 0.00 5.85 -0.83 -0.26 115.31 120.10 3ia1 h LEU 149 Ca 0.11 -0.26 -0.01 0.00 0.84 0.00 0.00 57.88 58.56 3ia1 h LEU 149 Cb 0.15 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.01 3ia1 h LEU 149 CO -0.21 0.67 0.31 -0.07 -0.34 0.00 0.00 178.44 178.81 3ia1 h LEU 150 N 0.40 0.67 -0.60 2.25 3.38 -1.07 -0.88 115.31 119.46 3ia1 h LEU 150 Ca 0.10 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 3ia1 h LEU 150 Cb 0.36 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 3ia1 h LEU 150 CO 0.01 0.55 0.29 0.44 0.09 0.00 0.00 178.44 179.81 3ia1 h ASP 151 N 0.73 0.79 -0.84 -0.43 5.19 -0.74 -1.11 116.42 120.00 3ia1 h ASP 151 Ca 0.19 -0.13 -0.02 0.00 -0.62 0.00 0.00 57.03 56.45 3ia1 h ASP 151 Cb 0.01 -0.20 -0.04 0.00 0.18 0.00 0.00 39.33 39.28 3ia1 h ASP 151 CO -0.03 0.69 0.45 0.00 -3.12 0.00 0.00 179.24 177.23 3ia1 h ALA 152 N 1.12 1.20 -0.45 3.45 0.00 -0.64 -0.62 119.26 123.33 3ia1 h ALA 152 Ca 0.21 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 3ia1 h ALA 152 Cb 0.11 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3ia1 h ALA 152 CO -0.03 0.64 -0.05 -0.07 0.00 0.00 0.00 179.25 179.73 3ia1 h LEU 153 N 1.18 0.82 -0.40 0.00 3.38 -0.72 -0.50 115.31 119.08 3ia1 h LEU 153 Ca 0.30 -0.34 0.01 0.00 0.09 0.00 0.00 57.88 57.94 3ia1 h LEU 153 Cb 0.05 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 3ia1 h LEU 153 CO -0.05 0.96 0.25 -0.07 0.09 0.00 0.00 178.44 179.63 3ia1 h LEU 154 N 0.66 0.42 -2.05 1.67 3.38 -0.89 0.21 115.31 118.71 3ia1 h LEU 154 Ca 0.12 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.07 3ia1 h LEU 154 Cb 0.58 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 3ia1 h LEU 154 CO 0.03 0.30 -0.09 -0.07 0.09 0.00 0.00 178.44 178.71 3ia1 h LEU 155 N 0.51 0.00 -1.03 1.67 3.38 -0.93 -1.49 115.31 117.42 3ia1 h LEU 155 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3ia1 h LEU 155 Cb -0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.72 3ia1 h LEU 155 CO -0.05 0.09 0.00 0.00 0.09 0.00 0.00 178.44 178.57 3ia1 n ALA 156 N -2.32 2.56 -0.07 1.53 0.00 -0.21 -4.94 120.51 117.06 3ia1 n ALA 156 Ca -0.02 -0.47 0.00 0.00 0.00 0.00 0.00 53.44 52.95 3ia1 n ALA 156 Cb 0.19 -1.14 0.00 0.00 0.00 0.00 0.00 19.45 18.50 3ia1 n ALA 156 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3ia1 n GLY 157 N 1.17 1.04 3.93 0.00 0.00 -0.56 -4.00 105.19 106.77 3ia1 n GLY 157 Ca 0.18 -0.07 -0.26 0.00 0.00 0.00 0.00 46.02 45.88 3ia1 n GLY 157 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ia1 s ALA 158 N -2.00 3.28 -0.02 4.61 0.00 -0.02 -4.83 121.76 122.78 3ia1 s ALA 158 Ca 0.00 -0.86 -0.11 0.00 0.00 0.00 0.00 51.96 50.98 3ia1 s ALA 158 Cb 0.00 -2.55 0.02 0.00 0.00 0.00 0.00 23.12 20.58 3ia1 s ALA 158 CO 0.00 -1.04 0.24 0.16 0.00 0.00 0.00 175.76 175.12 3ia1 s ASP 159 N -4.42 -0.12 0.00 0.00 3.84 -1.26 -4.44 116.67 110.27 3ia1 s ASP 159 Ca 0.57 0.03 0.00 0.00 -0.00 0.00 0.00 52.55 53.15 3ia1 s ASP 159 Cb -0.11 0.30 0.00 0.00 -1.38 0.00 0.00 42.92 41.74 3ia1 s ASP 159 CO 0.44 -0.38 0.11 0.00 -0.00 0.00 0.00 175.17 175.34