#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ie4 n LYS 9 N 0.00 0.57 -2.55 4.33 0.00 -1.26 -4.93 118.16 114.31 1ie4 n LYS 9 Ca 0.00 0.25 -0.42 0.00 -0.00 0.00 0.00 58.31 58.14 1ie4 n LYS 9 Cb 0.00 -1.46 -0.03 0.00 -0.00 0.00 0.00 35.03 33.54 1ie4 n LYS 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1ie4 h PRO 11 N 6.42 0.00 -5.41 0.00 0.13 -1.87 -3.43 132.00 127.83 1ie4 h PRO 11 Ca -0.42 0.00 -0.65 0.00 -0.87 0.00 0.00 66.00 64.06 1ie4 h PRO 11 Cb 1.22 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 32.02 1ie4 h PRO 11 CO 0.77 0.10 -0.87 -1.17 -0.23 0.00 0.00 178.00 176.60 1ie4 s LEU 12 N -7.22 2.01 -0.03 1.56 2.96 -1.26 -0.07 118.68 116.63 1ie4 s LEU 12 Ca -0.03 -0.50 -0.04 0.00 -0.22 0.00 0.00 54.13 53.35 1ie4 s LEU 12 Cb 0.13 -1.29 0.01 0.00 0.50 0.00 0.00 46.19 45.54 1ie4 s LEU 12 CO 0.57 0.17 0.10 -0.32 -1.32 0.00 0.00 176.35 175.55 1ie4 s MET 13 N 0.22 0.15 -0.18 1.98 -2.45 -0.98 -4.42 119.30 113.63 1ie4 s MET 13 Ca -0.13 0.07 0.01 0.00 -1.25 0.00 0.00 55.69 54.39 1ie4 s MET 13 Cb -0.16 0.07 0.02 0.00 1.25 0.00 0.00 34.83 36.01 1ie4 s MET 13 CO 0.06 -0.02 -0.18 0.08 1.05 0.00 0.00 175.02 176.01 1ie4 s VAL 14 N -0.11 2.22 -0.23 10.11 1.01 -1.21 -0.97 120.40 131.22 1ie4 s VAL 14 Ca -0.02 -0.89 -0.02 0.00 0.00 0.00 0.00 61.98 61.05 1ie4 s VAL 14 Cb -0.02 -1.94 0.01 0.00 0.00 0.00 0.00 36.38 34.44 1ie4 s VAL 14 CO 0.00 0.53 -0.07 -0.75 0.00 0.00 0.00 175.10 174.81 1ie4 s LYS 15 N 1.26 3.09 -0.09 2.72 2.47 -0.72 -1.34 119.74 127.13 1ie4 s LYS 15 Ca 0.04 -0.81 0.03 0.00 -1.56 0.00 0.00 55.97 53.67 1ie4 s LYS 15 Cb -0.13 -2.95 -0.02 0.00 -1.46 0.00 0.00 37.83 33.27 1ie4 s LYS 15 CO -0.11 -0.29 -0.17 0.08 0.16 0.00 0.00 175.35 175.02 1ie4 s VAL 16 N 1.39 2.78 0.10 4.02 1.01 0.41 -0.85 120.40 129.26 1ie4 s VAL 16 Ca 0.03 -0.79 0.09 0.00 0.00 0.00 0.00 61.98 61.32 1ie4 s VAL 16 Cb -0.15 -2.11 -0.03 0.00 0.00 0.00 0.00 36.38 34.08 1ie4 s VAL 16 CO -0.05 0.56 -0.24 -0.76 0.00 0.00 0.00 175.10 174.61 1ie4 s LEU 17 N -0.08 2.28 -0.28 3.92 1.43 -0.15 -1.28 118.68 124.52 1ie4 s LEU 17 Ca -0.03 -0.68 -0.10 0.00 -1.03 0.00 0.00 54.13 52.29 1ie4 s LEU 17 Cb -0.14 -1.06 -0.03 0.00 0.03 0.00 0.00 46.19 44.99 1ie4 s LEU 17 CO 0.04 0.14 0.14 -0.62 0.23 0.00 0.00 176.35 176.28 1ie4 s ASP 18 N -1.80 5.62 0.31 2.29 3.68 0.49 0.27 116.67 127.53 1ie4 s ASP 18 Ca 0.10 -0.21 0.25 0.00 2.13 0.00 0.00 52.55 54.81 1ie4 s ASP 18 Cb -0.10 -2.03 0.58 0.00 -1.45 0.00 0.00 42.92 39.93 1ie4 s ASP 18 CO 0.04 -0.09 1.68 0.00 0.13 0.00 0.00 175.17 176.94 1ie4 h ALA 19 N 8.33 0.98 0.13 3.66 0.00 -0.76 -2.69 119.26 128.91 1ie4 h ALA 19 Ca -0.35 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.26 1ie4 h ALA 19 Cb 1.17 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 1ie4 h ALA 19 CO 0.58 0.00 -1.42 0.28 0.00 0.00 0.00 179.25 178.69 1ie4 h VAL 20 N 0.00 1.29 -0.01 0.00 2.07 -1.94 -3.38 116.25 114.28 1ie4 h VAL 20 Ca 0.00 -2.89 0.00 0.00 0.82 0.00 0.00 66.70 64.63 1ie4 h VAL 20 Cb 0.86 2.84 0.00 0.00 -1.52 0.00 0.00 31.29 33.47 1ie4 h VAL 20 CO 0.00 0.84 -0.43 0.54 0.02 0.00 0.00 177.57 178.55 1ie4 n ARG 21 N -3.49 1.92 -2.81 1.57 1.74 -1.25 -5.02 116.66 109.33 1ie4 n ARG 21 Ca -0.13 -0.53 -0.11 0.00 -0.77 0.00 0.00 57.85 56.31 1ie4 n ARG 21 Cb 1.04 -1.22 0.05 0.00 -1.02 0.00 0.00 32.46 31.31 1ie4 n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1ie4 n GLY 22 N 1.18 -0.66 3.51 -0.13 0.00 -1.02 -5.04 105.19 103.03 1ie4 n GLY 22 Ca 0.05 0.37 -0.09 0.00 0.00 0.00 0.00 46.02 46.36 1ie4 n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ie4 s SER 23 N -3.28 -0.36 0.44 1.61 1.04 -1.19 -5.04 113.70 106.92 1ie4 s SER 23 Ca 0.33 0.03 -0.24 0.00 0.48 0.00 0.00 55.95 56.56 1ie4 s SER 23 Cb -0.04 0.38 -0.08 0.00 0.10 0.00 0.00 66.02 66.38 1ie4 s SER 23 CO 0.56 -0.60 1.17 -2.16 0.98 0.00 0.00 173.24 173.18 1ie4 s PRO 24 N -2.99 3.83 -0.21 4.02 0.04 -1.26 -0.38 135.00 138.05 1ie4 s PRO 24 Ca 0.05 1.80 -0.28 0.00 0.04 0.00 0.00 61.00 62.61 1ie4 s PRO 24 Cb -0.01 -2.48 0.00 0.00 0.04 0.00 0.00 34.50 32.05 1ie4 s PRO 24 CO -0.08 -0.50 0.97 0.00 0.04 0.00 0.00 177.00 177.43 1ie4 s ALA 25 N -1.51 3.62 0.13 8.56 0.00 -0.40 -4.65 121.76 127.51 1ie4 s ALA 25 Ca 0.62 0.13 -0.04 0.00 0.00 0.00 0.00 51.96 52.67 1ie4 s ALA 25 Cb -0.29 -3.45 -0.05 0.00 0.00 0.00 0.00 23.12 19.33 1ie4 s ALA 25 CO 0.36 -0.91 0.36 0.14 0.00 0.00 0.00 175.76 175.71 1ie4 s VAL 26 N 2.83 5.18 -1.50 0.00 -7.23 -1.26 -4.27 120.40 114.16 1ie4 s VAL 26 Ca 0.42 0.01 -0.07 0.00 -1.81 0.00 0.00 61.98 60.53 1ie4 s VAL 26 Cb -0.16 -3.62 0.05 0.00 0.56 0.00 0.00 36.38 33.21 1ie4 s VAL 26 CO 0.09 0.05 0.60 0.47 -0.31 0.00 0.00 175.10 176.00 1ie4 n ASP 27 N 0.12 -1.69 -4.73 4.85 9.92 0.13 -4.91 116.55 120.24 1ie4 n ASP 27 Ca -0.03 -0.97 -0.38 0.00 -0.53 0.00 0.00 54.79 52.88 1ie4 n ASP 27 Cb 0.52 -3.12 -0.06 0.00 -0.64 0.00 0.00 41.12 37.81 1ie4 n ASP 27 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 1ie4 s VAL 28 N -3.69 5.15 0.03 2.53 1.01 -1.26 -4.76 120.40 119.41 1ie4 s VAL 28 Ca 0.28 1.02 -0.30 0.00 0.00 0.00 0.00 61.98 62.98 1ie4 s VAL 28 Cb -0.15 -3.84 -0.07 0.00 0.00 0.00 0.00 36.38 32.32 1ie4 s VAL 28 CO 0.89 0.33 1.53 0.00 0.00 0.00 0.00 175.10 177.85 1ie4 s ALA 29 N 0.54 3.63 -0.20 5.51 0.00 -1.26 -2.35 121.76 127.63 1ie4 s ALA 29 Ca 0.27 1.03 0.01 0.00 0.00 0.00 0.00 51.96 53.28 1ie4 s ALA 29 Cb -0.16 -3.65 0.04 0.00 0.00 0.00 0.00 23.12 19.36 1ie4 s ALA 29 CO 0.12 -1.02 -0.10 0.08 0.00 0.00 0.00 175.76 174.83 1ie4 s VAL 30 N 2.57 1.66 -0.13 0.00 1.01 0.10 -1.10 120.40 124.51 1ie4 s VAL 30 Ca 0.69 -1.04 0.01 0.00 0.00 0.00 0.00 61.98 61.63 1ie4 s VAL 30 Cb -0.35 -1.74 -0.01 0.00 0.00 0.00 0.00 36.38 34.27 1ie4 s VAL 30 CO 0.29 0.15 -0.15 -0.54 0.00 0.00 0.00 175.10 174.85 1ie4 s LYS 31 N 1.38 3.30 -0.17 2.72 1.02 0.27 -1.81 119.74 126.46 1ie4 s LYS 31 Ca -0.02 -0.73 -0.06 0.00 0.02 0.00 0.00 55.97 55.18 1ie4 s LYS 31 Cb -0.16 -2.57 -0.04 0.00 -0.52 0.00 0.00 37.83 34.53 1ie4 s LYS 31 CO -0.08 0.18 0.04 0.08 -0.92 0.00 0.00 175.35 174.65 1ie4 s VAL 32 N 0.42 4.59 0.00 3.17 1.01 0.24 -0.30 120.40 129.53 1ie4 s VAL 32 Ca -0.11 -0.11 0.08 0.00 0.00 0.00 0.00 61.98 61.84 1ie4 s VAL 32 Cb -0.16 -3.05 -0.02 0.00 0.00 0.00 0.00 36.38 33.14 1ie4 s VAL 32 CO 0.05 0.48 -0.26 -0.36 0.00 0.00 0.00 175.10 175.01 1ie4 s PHE 33 N 0.29 2.33 -0.03 5.22 0.08 0.76 0.26 117.98 126.89 1ie4 s PHE 33 Ca 0.02 -0.43 0.07 0.00 0.12 0.00 0.00 56.93 56.71 1ie4 s PHE 33 Cb -0.13 -1.46 -0.02 0.00 -0.57 0.00 0.00 43.02 40.84 1ie4 s PHE 33 CO 0.01 0.02 -0.25 0.21 -0.10 0.00 0.00 175.22 175.11 1ie4 s LYS 34 N -0.82 2.08 0.14 0.44 2.20 -0.45 -0.01 119.74 123.32 1ie4 s LYS 34 Ca 0.11 -0.88 -0.30 0.00 -0.36 0.00 0.00 55.97 54.54 1ie4 s LYS 34 Cb -0.10 -1.96 -0.07 0.00 -1.51 0.00 0.00 37.83 34.19 1ie4 s LYS 34 CO 0.00 0.50 1.03 0.21 -0.36 0.00 0.00 175.35 176.73 1ie4 s LYS 35 N -0.49 4.65 0.67 4.03 2.20 -1.01 -1.42 119.74 128.37 1ie4 s LYS 35 Ca 0.07 1.57 -0.04 0.00 -0.36 0.00 0.00 55.97 57.22 1ie4 s LYS 35 Cb -0.10 -3.33 0.14 0.00 -1.51 0.00 0.00 37.83 33.02 1ie4 s LYS 35 CO -0.00 0.14 0.92 0.25 -0.36 0.00 0.00 175.35 176.30 1ie4 n THR 36 N 2.65 0.00 0.07 3.43 -2.24 -0.43 -4.74 114.28 113.01 1ie4 n THR 36 Ca 0.03 -1.20 -0.10 0.00 -2.27 0.00 0.00 64.05 60.51 1ie4 n THR 36 Cb 0.48 -1.13 -0.13 0.00 -2.10 0.00 0.00 70.33 67.45 1ie4 n THR 36 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ie4 h ALA 37 N -0.91 0.29 0.00 6.98 0.00 -1.97 -3.23 119.26 120.41 1ie4 h ALA 37 Ca -0.30 -0.93 0.00 0.00 0.00 0.00 0.00 54.91 53.68 1ie4 h ALA 37 Cb 1.02 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1ie4 h ALA 37 CO 0.29 1.18 0.00 -0.40 0.00 0.00 0.00 179.25 180.32 1ie4 n ASP 38 N -3.40 0.43 0.00 0.00 5.68 -1.26 -4.93 116.55 113.07 1ie4 n ASP 38 Ca -0.04 0.59 0.00 0.00 -0.50 0.00 0.00 54.79 54.84 1ie4 n ASP 38 Cb 0.97 -0.69 0.00 0.00 -1.14 0.00 0.00 41.12 40.27 1ie4 n ASP 38 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ie4 n GLY 39 N 0.32 1.76 0.00 6.12 0.00 -1.22 -5.12 105.19 107.04 1ie4 n GLY 39 Ca 0.03 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.49 1ie4 n GLY 39 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ie4 n SER 40 N 0.00 -0.01 -4.66 1.61 3.41 -1.26 -4.69 113.62 108.02 1ie4 n SER 40 Ca 0.00 -0.95 -0.24 0.00 -0.26 0.00 0.00 58.87 57.41 1ie4 n SER 40 Cb 0.00 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 63.88 1ie4 n SER 40 CO 0.00 0.00 0.00 0.26 -0.16 0.00 0.00 175.04 175.14 1ie4 s TRP 41 N -0.96 2.78 -0.12 7.33 0.52 -1.26 -1.32 118.94 125.91 1ie4 s TRP 41 Ca 0.00 -0.18 -0.11 0.00 0.02 0.00 0.00 56.10 55.82 1ie4 s TRP 41 Cb 0.00 -1.28 0.03 0.00 -1.15 0.00 0.00 33.47 31.07 1ie4 s TRP 41 CO 0.00 0.57 0.32 -1.83 0.02 0.00 0.00 176.95 176.03 1ie4 s GLU 42 N -3.38 0.39 0.09 4.98 -1.05 -0.50 -4.92 118.70 114.32 1ie4 s GLU 42 Ca 0.30 0.41 -0.36 0.00 -0.15 0.00 0.00 54.97 55.17 1ie4 s GLU 42 Cb -0.08 0.19 -0.16 0.00 -0.44 0.00 0.00 34.13 33.65 1ie4 s GLU 42 CO 0.19 -0.05 1.44 -2.30 0.95 0.00 0.00 175.26 175.50 1ie4 n PRO 43 N 2.81 1.49 -0.05 -4.83 -0.02 -1.26 -1.34 135.00 131.80 1ie4 n PRO 43 Ca -0.13 0.54 -0.06 0.00 -2.02 0.00 0.00 63.50 61.82 1ie4 n PRO 43 Cb 0.58 -2.23 -0.05 0.00 -0.02 0.00 0.00 33.50 31.78 1ie4 n PRO 43 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1ie4 n PHE 44 N 3.00 0.00 -3.73 6.00 7.35 0.14 -4.80 117.46 125.42 1ie4 n PHE 44 Ca 0.18 0.00 -0.01 0.00 -0.76 0.00 0.00 57.45 56.86 1ie4 n PHE 44 Cb 0.22 -0.41 -0.00 0.00 0.35 0.00 0.00 39.48 39.64 1ie4 n PHE 44 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1ie4 s ALA 45 N -2.21 -1.91 0.23 3.13 0.00 -1.10 -4.99 121.76 114.92 1ie4 s ALA 45 Ca -0.11 0.28 -0.20 0.00 0.00 0.00 0.00 51.96 51.92 1ie4 s ALA 45 Cb 0.03 0.56 0.03 0.00 0.00 0.00 0.00 23.12 23.75 1ie4 s ALA 45 CO 0.27 -1.06 0.64 -1.12 0.00 0.00 0.00 175.76 174.50 1ie4 s SER 46 N -3.06 -0.33 0.00 0.00 0.01 -1.26 -0.60 113.70 108.46 1ie4 s SER 46 Ca 0.15 -0.45 0.00 0.00 1.31 0.00 0.00 55.95 56.96 1ie4 s SER 46 Cb 0.01 0.66 0.00 0.00 0.21 0.00 0.00 66.02 66.90 1ie4 s SER 46 CO 0.00 -1.19 0.00 0.61 0.41 0.00 0.00 173.24 173.07 1ie4 n GLY 47 N -0.41 -0.97 2.95 3.44 0.00 -0.75 -4.99 105.19 104.46 1ie4 n GLY 47 Ca -0.08 -1.26 -0.15 0.00 0.00 0.00 0.00 46.02 44.53 1ie4 n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ie4 s LYS 48 N -2.00 0.37 0.37 1.61 -2.85 -1.26 -0.72 119.74 115.26 1ie4 s LYS 48 Ca 0.00 -0.16 -0.28 0.00 -1.00 0.00 0.00 55.97 54.53 1ie4 s LYS 48 Cb 0.00 -0.36 -0.11 0.00 -2.06 0.00 0.00 37.83 35.29 1ie4 s LYS 48 CO 0.00 0.09 1.38 0.25 0.10 0.00 0.00 175.35 177.17 1ie4 n THR 49 N 2.99 2.09 -0.39 3.79 -2.24 -0.99 -4.79 114.28 114.74 1ie4 n THR 49 Ca -0.13 -0.50 0.00 0.00 -2.27 0.00 0.00 64.05 61.15 1ie4 n THR 49 Cb 0.58 -1.76 0.00 0.00 -2.10 0.00 0.00 70.33 67.06 1ie4 n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ie4 n ALA 50 N 0.30 0.00 -0.06 6.98 0.00 -0.01 0.20 120.51 127.91 1ie4 n ALA 50 Ca 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.45 1ie4 n ALA 50 Cb 0.38 0.00 0.23 0.00 0.00 0.00 0.00 19.45 20.05 1ie4 n ALA 50 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1ie4 h GLU 51 N 0.00 0.66 0.00 0.00 4.39 -1.93 -2.07 114.58 115.64 1ie4 h GLU 51 Ca 0.00 -0.16 0.00 0.00 0.34 0.00 0.00 59.36 59.54 1ie4 h GLU 51 Cb 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.56 1ie4 h GLU 51 CO 0.00 0.68 0.00 -1.13 -1.16 0.00 0.00 179.01 177.40 1ie4 n SER 52 N -4.25 0.00 0.00 1.42 3.41 -1.26 -4.77 113.62 108.17 1ie4 n SER 52 Ca 0.02 0.47 0.00 0.00 -0.26 0.00 0.00 58.87 59.10 1ie4 n SER 52 Cb 0.27 -0.49 0.00 0.00 -0.26 0.00 0.00 64.21 63.73 1ie4 n SER 52 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ie4 n GLY 53 N 0.86 0.63 3.88 5.00 0.00 -0.78 -4.69 105.19 110.09 1ie4 n GLY 53 Ca 0.06 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 1ie4 n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1ie4 s GLU 54 N -0.21 2.76 -0.45 1.61 2.02 -1.26 -0.45 118.70 122.72 1ie4 s GLU 54 Ca 0.00 -1.28 0.06 0.00 0.02 0.00 0.00 54.97 53.77 1ie4 s GLU 54 Cb 0.00 -2.52 0.19 0.00 0.10 0.00 0.00 34.13 31.90 1ie4 s GLU 54 CO 0.00 0.06 0.54 -0.11 0.02 0.00 0.00 175.26 175.77 1ie4 n LEU 55 N -1.43 -1.66 -4.96 1.80 7.94 -0.45 -0.83 117.00 117.42 1ie4 n LEU 55 Ca -0.01 -3.81 -0.24 0.00 -1.11 0.00 0.00 56.01 50.84 1ie4 n LEU 55 Cb 0.60 0.66 -0.03 0.00 0.53 0.00 0.00 43.42 45.18 1ie4 n LEU 55 CO 0.42 1.92 -0.07 -1.38 -1.11 0.00 0.00 177.39 177.18 1ie4 s HIS 56 N 0.26 3.47 0.00 1.96 -3.43 -1.26 -3.36 115.29 112.92 1ie4 s HIS 56 Ca 0.32 0.07 0.00 0.00 -0.80 0.00 0.00 55.06 54.65 1ie4 s HIS 56 Cb 0.06 -1.63 0.00 0.00 -1.43 0.00 0.00 32.58 29.57 1ie4 s HIS 56 CO -0.14 0.48 0.00 0.41 -2.00 0.00 0.00 174.74 173.48 1ie4 n GLY 57 N -0.94 1.24 0.13 -1.38 0.00 -1.26 -5.03 105.19 97.95 1ie4 n GLY 57 Ca -0.08 -0.30 -0.05 0.00 0.00 0.00 0.00 46.02 45.59 1ie4 n GLY 57 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1ie4 h LEU 58 N 0.00 -0.17 -8.84 0.99 3.38 -1.81 -3.49 115.31 105.37 1ie4 h LEU 58 Ca 0.00 -0.13 -0.35 0.00 0.09 0.00 0.00 57.88 57.49 1ie4 h LEU 58 Cb 0.37 0.04 -0.14 0.00 0.09 0.00 0.00 40.66 41.02 1ie4 h LEU 58 CO 0.00 0.36 -0.58 0.42 0.09 0.00 0.00 178.44 178.72 1ie4 s THR 59 N -2.44 0.26 0.14 0.22 -4.23 -1.26 -4.90 115.64 103.42 1ie4 s THR 59 Ca -0.06 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 58.48 1ie4 s THR 59 Cb 0.00 -2.54 -0.04 0.00 1.34 0.00 0.00 72.50 71.27 1ie4 s THR 59 CO 0.20 0.00 0.24 -0.89 -0.54 0.00 0.00 174.62 173.64 1ie4 s THR 60 N -3.79 5.18 0.28 3.99 2.01 -1.26 -4.47 115.64 117.58 1ie4 s THR 60 Ca 0.38 -0.70 0.23 0.00 0.31 0.00 0.00 61.69 61.90 1ie4 s THR 60 Cb 0.06 -3.64 0.23 0.00 0.01 0.00 0.00 72.50 69.16 1ie4 s THR 60 CO 0.16 -0.05 1.67 -0.78 -0.69 0.00 0.00 174.62 174.92 1ie4 h ASP 61 N 2.36 0.00 0.15 3.53 1.82 -1.93 -1.58 116.42 120.78 1ie4 h ASP 61 Ca -0.48 0.00 -0.32 0.00 -0.39 0.00 0.00 57.03 55.84 1ie4 h ASP 61 Cb 1.19 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.20 1ie4 h ASP 61 CO 0.69 0.00 -1.61 -0.08 -1.61 0.00 0.00 179.24 176.62 1ie4 h GLU 62 N 0.00 0.32 0.00 0.28 4.57 -1.99 -3.36 114.58 114.40 1ie4 h GLU 62 Ca 0.00 -0.55 0.00 0.00 -1.18 0.00 0.00 59.36 57.63 1ie4 h GLU 62 Cb 0.50 0.20 0.00 0.00 -0.16 0.00 0.00 28.75 29.29 1ie4 h GLU 62 CO 0.00 1.26 0.00 0.87 -1.18 0.00 0.00 179.01 179.96 1ie4 h LYS 63 N -0.08 0.00 -4.70 1.92 1.57 -1.70 -3.40 116.57 110.18 1ie4 h LYS 63 Ca -0.33 0.00 -0.74 0.00 -1.87 0.00 0.00 60.65 57.71 1ie4 h LYS 63 Cb 1.94 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 34.08 1ie4 h LYS 63 CO 0.12 0.00 1.40 0.34 -0.57 0.00 0.00 179.45 180.73 1ie4 n PHE 64 N -2.73 4.89 -2.74 -1.35 -0.00 -0.91 -4.96 117.46 109.66 1ie4 n PHE 64 Ca 0.04 -3.34 -0.25 0.00 -0.00 0.00 0.00 57.45 53.91 1ie4 n PHE 64 Cb 0.45 -2.18 0.02 0.00 -0.00 0.00 0.00 39.48 37.77 1ie4 n PHE 64 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.76 177.71 1ie4 s THR 65 N 1.52 3.89 0.40 -2.13 -4.23 -1.26 -4.96 115.64 108.87 1ie4 s THR 65 Ca 0.43 -0.27 -0.27 0.00 -1.18 0.00 0.00 61.69 60.40 1ie4 s THR 65 Cb -0.02 -3.48 -0.10 0.00 1.34 0.00 0.00 72.50 70.23 1ie4 s THR 65 CO 0.00 -0.41 1.40 -1.84 -0.54 0.00 0.00 174.62 173.24 1ie4 n GLU 66 N -2.28 2.36 0.00 3.99 -0.00 -1.26 -4.90 120.64 118.54 1ie4 n GLU 66 Ca 0.03 0.83 0.00 0.00 -0.00 0.00 0.00 57.16 58.02 1ie4 n GLU 66 Cb 0.58 -2.55 0.00 0.00 -0.00 0.00 0.00 31.44 29.46 1ie4 n GLU 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1ie4 n GLY 67 N 0.60 -0.31 3.76 -1.84 0.00 -0.62 -4.99 105.19 101.79 1ie4 n GLY 67 Ca 0.04 -1.42 -0.39 0.00 0.00 0.00 0.00 46.02 44.24 1ie4 n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1ie4 s VAL 68 N -1.84 4.20 0.27 1.61 1.01 -1.26 -0.24 120.40 124.15 1ie4 s VAL 68 Ca 0.00 1.91 0.06 0.00 0.00 0.00 0.00 61.98 63.94 1ie4 s VAL 68 Cb 0.00 -4.21 -0.06 0.00 0.00 0.00 0.00 36.38 32.11 1ie4 s VAL 68 CO 0.00 0.45 -0.04 -0.31 0.00 0.00 0.00 175.10 175.20 1ie4 s TYR 69 N -1.24 1.84 -0.20 5.22 2.02 0.12 -2.40 117.35 122.71 1ie4 s TYR 69 Ca 0.41 -0.76 -0.04 0.00 -0.37 0.00 0.00 57.07 56.31 1ie4 s TYR 69 Cb -0.24 -1.06 0.10 0.00 -0.40 0.00 0.00 41.96 40.36 1ie4 s TYR 69 CO 0.29 0.19 0.26 0.50 -1.57 0.00 0.00 175.55 175.22 1ie4 s ARG 70 N -3.76 0.22 -0.42 -0.62 3.52 0.98 -2.08 118.95 116.79 1ie4 s ARG 70 Ca 0.29 0.36 -0.14 0.00 -0.13 0.00 0.00 55.73 56.11 1ie4 s ARG 70 Cb 0.04 -0.87 0.03 0.00 -1.56 0.00 0.00 34.95 32.60 1ie4 s ARG 70 CO 0.11 -0.60 0.31 0.08 -0.81 0.00 0.00 175.30 174.39 1ie4 s VAL 71 N 2.39 5.13 -0.20 7.11 1.01 0.03 -0.17 120.40 135.70 1ie4 s VAL 71 Ca 0.07 -0.79 -0.09 0.00 0.00 0.00 0.00 61.98 61.17 1ie4 s VAL 71 Cb -0.15 -3.91 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 1ie4 s VAL 71 CO -0.12 -0.36 0.11 -0.70 0.00 0.00 0.00 175.10 174.02 1ie4 s GLU 72 N 1.65 4.08 -0.20 2.72 2.12 0.58 -1.57 118.70 128.08 1ie4 s GLU 72 Ca 0.04 -0.28 -0.01 0.00 0.36 0.00 0.00 54.97 55.08 1ie4 s GLU 72 Cb -0.20 -3.36 0.01 0.00 0.26 0.00 0.00 34.13 30.84 1ie4 s GLU 72 CO 0.09 0.24 -0.12 -0.51 -0.54 0.00 0.00 175.26 174.42 1ie4 s LEU 73 N 0.49 2.53 -0.99 2.70 1.02 -0.28 -0.56 118.68 123.59 1ie4 s LEU 73 Ca 0.06 -0.53 -0.23 0.00 0.02 0.00 0.00 54.13 53.45 1ie4 s LEU 73 Cb -0.12 -1.61 0.03 0.00 0.02 0.00 0.00 46.19 44.51 1ie4 s LEU 73 CO -0.00 -0.01 1.56 -0.62 0.02 0.00 0.00 176.35 177.29 1ie4 s ASP 74 N 1.39 6.20 0.18 2.29 2.15 -0.26 -2.09 116.67 126.53 1ie4 s ASP 74 Ca 0.05 -1.28 0.12 0.00 0.43 0.00 0.00 52.55 51.87 1ie4 s ASP 74 Cb -0.14 -2.57 -0.07 0.00 -0.30 0.00 0.00 42.92 39.84 1ie4 s ASP 74 CO -0.08 -1.78 1.28 0.71 -0.17 0.00 0.00 175.17 175.13 1ie4 h THR 75 N 6.90 1.13 0.20 1.71 1.35 -1.89 -3.36 112.91 118.95 1ie4 h THR 75 Ca 0.18 -2.65 -0.00 0.00 -0.55 0.00 0.00 66.41 63.39 1ie4 h THR 75 Cb 1.01 2.53 -0.01 0.00 -1.73 0.00 0.00 68.15 69.95 1ie4 h THR 75 CO 1.38 0.64 -0.14 0.50 -0.25 0.00 0.00 175.52 177.65 1ie4 h LYS 76 N 0.00 -0.34 -0.07 4.72 3.64 -1.78 -2.80 116.57 119.94 1ie4 h LYS 76 Ca -0.04 0.02 0.04 0.00 -1.27 0.00 0.00 60.65 59.40 1ie4 h LYS 76 Cb 1.58 0.08 -0.05 0.00 -0.41 0.00 0.00 32.23 33.43 1ie4 h LYS 76 CO 0.09 -0.22 -0.22 0.77 -2.27 0.00 0.00 179.45 177.59 1ie4 h SER 77 N -0.35 -0.67 -0.85 4.20 0.02 -1.89 -1.02 113.55 112.99 1ie4 h SER 77 Ca -0.01 0.10 0.16 0.00 -0.84 0.00 0.00 61.79 61.20 1ie4 h SER 77 Cb 0.31 0.29 -0.16 0.00 0.14 0.00 0.00 62.40 62.98 1ie4 h SER 77 CO 0.00 -0.28 -0.26 0.22 -1.14 0.00 0.00 176.83 175.37 1ie4 h TYR 78 N -0.31 -0.63 0.01 3.45 3.20 -1.67 -0.71 116.97 120.31 1ie4 h TYR 78 Ca 0.08 0.08 -0.23 0.00 3.14 0.00 0.00 58.73 61.80 1ie4 h TYR 78 Cb 0.43 0.41 0.00 0.00 1.54 0.00 0.00 36.73 39.11 1ie4 h TYR 78 CO -0.30 -0.38 -0.97 -1.49 -1.64 0.00 0.00 178.16 173.39 1ie4 h TRP 79 N -0.02 0.62 -0.11 -3.82 4.06 -1.23 -3.20 115.95 112.24 1ie4 h TRP 79 Ca 0.38 -0.34 0.03 0.00 2.06 0.00 0.00 58.89 61.02 1ie4 h TRP 79 Cb 0.62 -0.07 -0.00 0.00 -1.00 0.00 0.00 29.16 28.70 1ie4 h TRP 79 CO -0.70 1.17 0.10 0.87 -3.56 0.00 0.00 178.44 176.31 1ie4 h LYS 80 N 0.22 0.00 0.00 0.49 1.79 0.18 0.11 116.57 119.36 1ie4 h LYS 80 Ca -0.08 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1ie4 h LYS 80 Cb 1.61 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.26 1ie4 h LYS 80 CO 0.17 0.00 0.00 0.00 -1.08 0.00 0.00 179.45 178.54 1ie4 h ALA 81 N 1.92 1.00 -0.20 3.86 0.00 -1.19 -3.08 119.26 121.57 1ie4 h ALA 81 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1ie4 h ALA 81 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1ie4 h ALA 81 CO -0.00 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.53 1ie4 n LEU 82 N -2.64 2.74 0.00 0.00 4.77 0.25 -4.94 117.00 117.19 1ie4 n LEU 82 Ca 0.03 -1.36 0.00 0.00 -0.03 0.00 0.00 56.01 54.65 1ie4 n LEU 82 Cb 0.37 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.33 1ie4 n LEU 82 CO 0.27 0.57 0.00 0.61 -1.33 0.00 0.00 177.39 177.52 1ie4 n GLY 83 N 0.97 0.76 3.74 -0.72 0.00 -1.05 -5.06 105.19 103.82 1ie4 n GLY 83 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 1ie4 n GLY 83 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ie4 s ILE 84 N -2.18 5.10 -0.63 -0.61 1.01 -0.52 -4.99 121.20 118.39 1ie4 s ILE 84 Ca 0.00 0.07 -0.16 0.00 0.00 0.00 0.00 60.65 60.56 1ie4 s ILE 84 Cb 0.00 -3.26 0.15 0.00 0.01 0.00 0.00 42.46 39.36 1ie4 s ILE 84 CO 0.00 0.52 0.59 -0.55 0.00 0.00 0.00 174.94 175.51 1ie4 s SER 85 N -0.23 6.35 1.28 3.58 0.15 -1.26 -2.74 113.70 120.83 1ie4 s SER 85 Ca 0.09 -2.02 -0.20 0.00 0.70 0.00 0.00 55.95 54.52 1ie4 s SER 85 Cb -0.12 -2.22 0.31 0.00 -1.71 0.00 0.00 66.02 62.29 1ie4 s SER 85 CO 0.01 -0.80 1.04 -2.16 1.20 0.00 0.00 173.24 172.53 1ie4 s PRO 86 N 1.28 -1.82 -0.24 5.44 0.04 -1.26 -5.01 135.00 133.42 1ie4 s PRO 86 Ca 0.08 0.06 -0.16 0.00 0.04 0.00 0.00 61.00 61.02 1ie4 s PRO 86 Cb -0.24 -1.51 -0.13 0.00 0.04 0.00 0.00 34.50 32.66 1ie4 s PRO 86 CO -0.00 -4.13 -0.18 0.34 0.04 0.00 0.00 177.00 173.06 1ie4 n PHE 87 N -5.09 0.34 -2.52 0.56 7.35 -0.82 -4.98 117.46 112.30 1ie4 n PHE 87 Ca 0.12 0.15 -0.33 0.00 -0.76 0.00 0.00 57.45 56.63 1ie4 n PHE 87 Cb 0.59 -0.98 -0.04 0.00 0.35 0.00 0.00 39.48 39.41 1ie4 n PHE 87 CO 0.00 0.00 0.00 -1.01 -0.76 0.00 0.00 176.76 174.99 1ie4 s HIS 88 N -2.49 3.11 0.11 -5.13 0.09 -1.26 -4.95 115.29 104.77 1ie4 s HIS 88 Ca -0.34 1.56 -0.04 0.00 -0.00 0.00 0.00 55.06 56.24 1ie4 s HIS 88 Cb 0.11 -2.98 -0.16 0.00 -0.00 0.00 0.00 32.58 29.54 1ie4 s HIS 88 CO 0.50 -0.66 1.24 0.93 -0.00 0.00 0.00 174.74 176.76 1ie4 h GLU 89 N 1.42 0.34 -1.78 1.40 4.39 -1.98 -3.40 114.58 114.97 1ie4 h GLU 89 Ca -0.49 -0.44 0.22 0.00 0.34 0.00 0.00 59.36 58.99 1ie4 h GLU 89 Cb 1.21 0.14 -0.16 0.00 -0.10 0.00 0.00 28.75 29.84 1ie4 h GLU 89 CO 0.59 1.14 0.69 1.52 -1.16 0.00 0.00 179.01 181.80 1ie4 s TYR 90 N -3.02 -0.18 -0.14 4.33 -0.85 -1.26 -3.66 117.35 112.57 1ie4 s TYR 90 Ca -0.05 0.07 -0.09 0.00 -0.52 0.00 0.00 57.07 56.48 1ie4 s TYR 90 Cb 0.08 0.54 -0.04 0.00 0.38 0.00 0.00 41.96 42.92 1ie4 s TYR 90 CO 0.87 -0.37 0.17 0.00 -1.52 0.00 0.00 175.55 174.70 1ie4 s ALA 91 N -2.70 3.78 -0.03 9.51 0.00 -0.89 -4.94 121.76 126.49 1ie4 s ALA 91 Ca 0.09 -0.61 0.02 0.00 0.00 0.00 0.00 51.96 51.46 1ie4 s ALA 91 Cb -0.00 -2.10 0.01 0.00 0.00 0.00 0.00 23.12 21.03 1ie4 s ALA 91 CO -0.05 0.42 -0.07 -2.00 0.00 0.00 0.00 175.76 174.06 1ie4 s GLU 92 N -0.46 0.88 -0.21 0.00 2.12 -1.26 -1.12 118.70 118.65 1ie4 s GLU 92 Ca 0.13 -0.20 0.01 0.00 0.36 0.00 0.00 54.97 55.28 1ie4 s GLU 92 Cb -0.12 -0.84 0.04 0.00 0.26 0.00 0.00 34.13 33.47 1ie4 s GLU 92 CO 0.03 0.01 -0.12 0.08 -0.54 0.00 0.00 175.26 174.72 1ie4 s VAL 93 N 0.55 1.86 -0.11 3.70 1.01 -0.61 -4.98 120.40 121.82 1ie4 s VAL 93 Ca -0.08 -1.17 -0.00 0.00 0.00 0.00 0.00 61.98 60.72 1ie4 s VAL 93 Cb -0.11 -1.90 -0.02 0.00 0.00 0.00 0.00 36.38 34.34 1ie4 s VAL 93 CO 0.01 0.18 -0.10 -0.69 0.00 0.00 0.00 175.10 174.50 1ie4 s VAL 94 N 1.30 3.38 0.09 2.92 1.01 -1.26 -0.79 120.40 127.05 1ie4 s VAL 94 Ca -0.02 -0.56 -0.25 0.00 0.00 0.00 0.00 61.98 61.14 1ie4 s VAL 94 Cb -0.17 -2.42 0.08 0.00 0.00 0.00 0.00 36.38 33.87 1ie4 s VAL 94 CO -0.08 0.54 0.67 0.72 0.00 0.00 0.00 175.10 176.95 1ie4 s PHE 95 N 0.01 -0.52 -0.27 5.22 -0.71 -0.89 -4.99 117.98 115.83 1ie4 s PHE 95 Ca -0.02 0.45 -0.15 0.00 -1.04 0.00 0.00 56.93 56.17 1ie4 s PHE 95 Cb -0.14 0.53 -0.04 0.00 -1.21 0.00 0.00 43.02 42.16 1ie4 s PHE 95 CO 0.04 -0.75 0.36 0.99 -1.34 0.00 0.00 175.22 174.52 1ie4 s THR 96 N -3.17 5.18 -0.01 -4.49 2.01 -1.26 0.12 115.64 114.02 1ie4 s THR 96 Ca -0.00 0.55 -0.00 0.00 0.31 0.00 0.00 61.69 62.55 1ie4 s THR 96 Cb -0.01 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.77 1ie4 s THR 96 CO -0.08 0.16 0.06 0.00 -0.69 0.00 0.00 174.62 174.07 1ie4 s ALA 97 N 2.03 3.50 -1.49 7.40 0.00 0.67 -4.65 121.76 129.23 1ie4 s ALA 97 Ca 0.15 -0.87 -0.13 0.00 0.00 0.00 0.00 51.96 51.10 1ie4 s ALA 97 Cb -0.16 -1.53 0.09 0.00 0.00 0.00 0.00 23.12 21.52 1ie4 s ALA 97 CO 0.10 0.67 0.77 0.09 0.00 0.00 0.00 175.76 177.39 1ie4 n ASN 98 N 1.34 -4.33 0.15 0.00 3.02 -1.26 -1.58 115.26 112.60 1ie4 n ASN 98 Ca -0.14 -0.66 0.00 0.00 -0.03 0.00 0.00 54.58 53.75 1ie4 n ASN 98 Cb 0.53 -3.51 0.22 0.00 -0.61 0.00 0.00 39.78 36.41 1ie4 n ASN 98 CO 0.00 0.00 0.00 -2.24 -2.62 0.00 0.00 177.26 172.40 1ie4 h ASP 99 N -1.59 0.00 -2.30 6.41 2.03 -1.93 -3.27 116.42 115.78 1ie4 h ASP 99 Ca -0.53 0.00 -0.69 0.00 -0.73 0.00 0.00 57.03 55.08 1ie4 h ASP 99 Cb 1.35 0.00 -0.35 0.00 -0.83 0.00 0.00 39.33 39.49 1ie4 h ASP 99 CO 0.64 0.55 0.09 -1.20 -1.03 0.00 0.00 179.24 178.29 1ie4 n SER 100 N -3.78 5.67 -0.43 4.15 7.64 -1.26 -5.05 113.62 120.56 1ie4 n SER 100 Ca -0.01 -3.66 0.06 0.00 1.01 0.00 0.00 58.87 56.27 1ie4 n SER 100 Cb 0.57 -0.84 -0.02 0.00 -1.01 0.00 0.00 64.21 62.91 1ie4 n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ie4 n GLY 101 N -0.02 -2.05 3.75 0.23 0.00 -1.23 -4.90 105.19 100.96 1ie4 n GLY 101 Ca 0.37 -1.39 -0.40 0.00 0.00 0.00 0.00 46.02 44.60 1ie4 n GLY 101 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1ie4 n HIS 102 N -2.88 2.45 -3.73 1.61 -0.00 -1.26 -4.47 115.22 106.95 1ie4 n HIS 102 Ca -0.01 0.44 -0.03 0.00 -0.00 0.00 0.00 57.72 58.12 1ie4 n HIS 102 Cb 0.20 -2.41 -0.01 0.00 -0.00 0.00 0.00 29.99 27.77 1ie4 n HIS 102 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 1ie4 n ARG 103 N -0.48 0.14 -3.72 -0.41 5.12 -1.26 -4.82 116.66 111.22 1ie4 n ARG 103 Ca 0.07 -0.59 -0.23 0.00 -1.93 0.00 0.00 57.85 55.17 1ie4 n ARG 103 Cb 0.42 0.56 -0.17 0.00 -1.16 0.00 0.00 32.46 32.11 1ie4 n ARG 103 CO 0.00 0.00 0.00 -1.01 -1.93 0.00 0.00 177.63 174.69 1ie4 s HIS 104 N -4.25 0.54 -0.12 -1.55 3.76 -0.89 -4.80 115.29 107.98 1ie4 s HIS 104 Ca 0.06 -0.21 0.02 0.00 -0.15 0.00 0.00 55.06 54.79 1ie4 s HIS 104 Cb -0.00 -0.76 -0.00 0.00 1.11 0.00 0.00 32.58 32.93 1ie4 s HIS 104 CO 0.04 -0.37 -0.20 0.71 -0.85 0.00 0.00 174.74 174.08 1ie4 s TYR 105 N 2.02 2.66 -0.27 1.40 1.51 0.90 0.37 117.35 125.94 1ie4 s TYR 105 Ca 0.04 -0.92 0.03 0.00 -1.01 0.00 0.00 57.07 55.20 1ie4 s TYR 105 Cb -0.13 -1.77 0.07 0.00 -0.11 0.00 0.00 41.96 40.01 1ie4 s TYR 105 CO -0.06 -0.36 -0.08 0.95 -1.11 0.00 0.00 175.55 174.89 1ie4 s THR 106 N 0.39 2.08 -0.04 -0.71 -4.23 -0.06 -2.32 115.64 110.75 1ie4 s THR 106 Ca -0.15 -1.66 -0.25 0.00 -1.18 0.00 0.00 61.69 58.45 1ie4 s THR 106 Cb -0.17 -2.25 -0.04 0.00 1.34 0.00 0.00 72.50 71.38 1ie4 s THR 106 CO 0.07 -0.12 0.75 -0.63 -0.54 0.00 0.00 174.62 174.16 1ie4 s ILE 107 N 1.12 4.96 -0.07 2.99 1.09 -0.14 -1.69 121.20 129.46 1ie4 s ILE 107 Ca -0.06 1.57 0.04 0.00 -1.10 0.00 0.00 60.65 61.10 1ie4 s ILE 107 Cb -0.20 -4.10 0.00 0.00 -1.06 0.00 0.00 42.46 37.11 1ie4 s ILE 107 CO -0.06 0.26 -0.20 0.00 -0.10 0.00 0.00 174.94 174.84 1ie4 s ALA 108 N 0.67 1.84 0.01 9.38 0.00 0.12 -1.75 121.76 132.04 1ie4 s ALA 108 Ca 0.40 -0.81 0.07 0.00 0.00 0.00 0.00 51.96 51.62 1ie4 s ALA 108 Cb -0.19 -0.67 -0.03 0.00 0.00 0.00 0.00 23.12 22.24 1ie4 s ALA 108 CO 0.20 0.28 -0.19 0.00 0.00 0.00 0.00 175.76 176.05 1ie4 s ALA 109 N 0.25 2.53 -0.24 0.00 0.00 -0.03 0.39 121.76 124.66 1ie4 s ALA 109 Ca -0.12 -1.14 0.02 0.00 0.00 0.00 0.00 51.96 50.72 1ie4 s ALA 109 Cb -0.15 -0.75 0.06 0.00 0.00 0.00 0.00 23.12 22.28 1ie4 s ALA 109 CO 0.05 0.56 -0.09 -1.17 0.00 0.00 0.00 175.76 175.11 1ie4 s LEU 110 N -1.17 2.91 -0.07 0.00 1.98 -0.37 -0.98 118.68 120.98 1ie4 s LEU 110 Ca 0.13 -1.21 -0.10 0.00 -2.89 0.00 0.00 54.13 50.06 1ie4 s LEU 110 Cb -0.10 -1.37 -0.05 0.00 0.66 0.00 0.00 46.19 45.33 1ie4 s LEU 110 CO 0.03 -0.19 0.25 -0.76 -1.89 0.00 0.00 176.35 173.79 1ie4 s LEU 111 N 1.26 4.42 -0.06 -0.68 1.43 0.14 -2.29 118.68 122.91 1ie4 s LEU 111 Ca -0.06 0.66 -0.12 0.00 -1.03 0.00 0.00 54.13 53.58 1ie4 s LEU 111 Cb -0.19 -2.28 0.02 0.00 0.03 0.00 0.00 46.19 43.78 1ie4 s LEU 111 CO -0.06 0.37 0.28 -0.44 0.23 0.00 0.00 176.35 176.73 1ie4 s SER 112 N -1.01 -0.22 0.22 2.29 0.01 -0.81 -0.06 113.70 114.12 1ie4 s SER 112 Ca 0.18 0.28 -0.14 0.00 1.31 0.00 0.00 55.95 57.58 1ie4 s SER 112 Cb -0.14 0.43 0.25 0.00 0.21 0.00 0.00 66.02 66.77 1ie4 s SER 112 CO 0.08 -0.29 1.61 -0.65 0.41 0.00 0.00 173.24 174.40 1ie4 h PRO 113 N 4.71 -0.02 -0.74 12.44 0.11 -1.98 -2.87 132.00 143.65 1ie4 h PRO 113 Ca -0.28 0.00 -0.51 0.00 0.11 0.00 0.00 66.00 65.32 1ie4 h PRO 113 Cb 1.18 0.00 -0.32 0.00 0.11 0.00 0.00 31.00 31.98 1ie4 h PRO 113 CO 0.36 -0.01 -0.12 0.66 -0.21 0.00 0.00 178.00 178.68 1ie4 n TYR 114 N -5.46 2.55 0.00 0.65 4.02 -1.26 -1.94 117.16 115.71 1ie4 n TYR 114 Ca 0.08 -2.34 0.00 0.00 -0.01 0.00 0.00 57.90 55.64 1ie4 n TYR 114 Cb 0.35 -0.72 0.00 0.00 -0.02 0.00 0.00 39.34 38.95 1ie4 n TYR 114 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 1ie4 n SER 115 N -0.87 0.00 -3.58 7.72 2.88 -1.08 -5.01 113.62 113.67 1ie4 n SER 115 Ca 0.48 0.00 -0.16 0.00 -1.33 0.00 0.00 58.87 57.85 1ie4 n SER 115 Cb 0.90 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 64.29 1ie4 n SER 115 CO 0.00 0.00 0.00 -0.72 -1.23 0.00 0.00 175.04 173.09 1ie4 s TYR 116 N -2.00 -0.61 -0.11 0.66 -0.85 -1.26 -1.92 117.35 111.27 1ie4 s TYR 116 Ca 0.00 1.16 0.04 0.00 -0.52 0.00 0.00 57.07 57.74 1ie4 s TYR 116 Cb 0.00 0.33 0.00 0.00 0.38 0.00 0.00 41.96 42.67 1ie4 s TYR 116 CO 0.00 -0.52 -0.23 -1.12 -1.52 0.00 0.00 175.55 172.16 1ie4 s SER 117 N -0.86 3.03 0.00 -0.18 0.01 -0.97 -4.97 113.70 109.76 1ie4 s SER 117 Ca -0.09 -0.55 0.04 0.00 1.31 0.00 0.00 55.95 56.66 1ie4 s SER 117 Cb -0.02 -1.39 -0.03 0.00 0.21 0.00 0.00 66.02 64.80 1ie4 s SER 117 CO 0.07 0.14 -0.10 0.28 0.41 0.00 0.00 173.24 174.04 1ie4 s THR 118 N 0.44 3.36 -0.01 1.44 -1.32 -1.26 -1.23 115.64 117.06 1ie4 s THR 118 Ca -0.17 -0.86 0.00 0.00 -1.21 0.00 0.00 61.69 59.46 1ie4 s THR 118 Cb -0.17 -2.43 0.01 0.00 -1.51 0.00 0.00 72.50 68.40 1ie4 s THR 118 CO 0.07 0.41 0.00 -0.89 -2.21 0.00 0.00 174.62 172.00 1ie4 s THR 119 N -0.94 0.06 -0.17 5.08 2.01 0.16 -4.96 115.64 116.88 1ie4 s THR 119 Ca 0.16 0.04 -0.08 0.00 0.31 0.00 0.00 61.69 62.12 1ie4 s THR 119 Cb -0.11 -0.11 -0.05 0.00 0.01 0.00 0.00 72.50 72.25 1ie4 s THR 119 CO 0.06 0.06 0.12 0.00 -0.69 0.00 0.00 174.62 174.17 1ie4 s ALA 120 N 0.42 3.71 -0.24 7.40 0.00 -1.26 0.11 121.76 131.90 1ie4 s ALA 120 Ca -0.04 -0.68 -0.01 0.00 0.00 0.00 0.00 51.96 51.23 1ie4 s ALA 120 Cb -0.06 -2.05 0.07 0.00 0.00 0.00 0.00 23.12 21.08 1ie4 s ALA 120 CO -0.01 0.34 0.02 0.08 0.00 0.00 0.00 175.76 176.19 1ie4 s VAL 121 N -0.17 0.97 -0.26 0.00 1.01 -0.68 -4.98 120.40 116.30 1ie4 s VAL 121 Ca 0.10 -1.02 -0.11 0.00 0.00 0.00 0.00 61.98 60.95 1ie4 s VAL 121 Cb -0.11 -1.47 -0.05 0.00 0.00 0.00 0.00 36.38 34.75 1ie4 s VAL 121 CO 0.00 -0.30 0.20 0.68 0.00 0.00 0.00 175.10 175.68 1ie4 s VAL 122 N 1.63 5.32 0.05 2.92 -7.23 -1.26 -0.88 120.40 120.95 1ie4 s VAL 122 Ca 0.00 0.23 0.01 0.00 -1.81 0.00 0.00 61.98 60.41 1ie4 s VAL 122 Cb -0.18 -3.54 -0.04 0.00 0.56 0.00 0.00 36.38 33.19 1ie4 s VAL 122 CO -0.12 0.29 0.14 -0.55 -0.31 0.00 0.00 175.10 174.55 1ie4 s SER 123 N 1.37 5.96 -0.33 4.85 0.15 0.16 -4.96 113.70 120.90 1ie4 s SER 123 Ca 0.08 0.16 0.03 0.00 0.70 0.00 0.00 55.95 56.92 1ie4 s SER 123 Cb -0.15 -1.74 0.09 0.00 -1.71 0.00 0.00 66.02 62.51 1ie4 s SER 123 CO 0.08 0.20 0.03 0.21 1.20 0.00 0.00 173.24 174.95 1ie4 s ASN 124 N -2.28 4.76 0.11 5.45 3.84 -1.26 -2.09 114.94 123.47 1ie4 s ASN 124 Ca 0.30 -1.95 -0.31 0.00 0.21 0.00 0.00 52.86 51.11 1ie4 s ASN 124 Cb -0.13 -1.64 -0.08 0.00 -0.55 0.00 0.00 41.25 38.86 1ie4 s ASN 124 CO 0.23 -0.35 1.44 -2.84 -2.79 0.00 0.00 177.10 172.79 1ie4 s PRO 125 N 0.98 4.29 -0.44 0.43 0.02 -1.26 -4.89 135.00 134.12 1ie4 s PRO 125 Ca 0.06 2.13 -0.27 0.00 0.02 0.00 0.00 61.00 62.95 1ie4 s PRO 125 Cb -0.20 -3.30 -0.06 0.00 0.02 0.00 0.00 34.50 30.96 1ie4 s PRO 125 CO -0.07 -0.51 2.31 -0.65 -0.33 0.00 0.00 177.00 177.75 1ie4 s GLN 126 N 1.40 2.38 0.00 5.54 -1.52 -1.26 -5.08 119.66 121.12 1ie4 s GLN 126 Ca 0.66 1.46 0.22 0.00 -1.95 0.00 0.00 55.36 55.76 1ie4 s GLN 126 Cb -0.38 -4.52 1.32 0.00 -0.22 0.00 0.00 33.01 29.22 1ie4 s GLN 126 CO 0.30 -2.96 1.70 0.27 -0.25 0.00 0.00 175.29 174.35