#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ie4 s LYS 9 N 0.00 4.32 0.42 -1.46 1.02 -1.26 -5.02 119.74 117.77 1ie4 s LYS 9 Ca 0.00 2.07 -0.23 0.00 0.02 0.00 0.00 55.97 57.83 1ie4 s LYS 9 Cb 0.00 -3.00 -0.09 0.00 -0.52 0.00 0.00 37.83 34.22 1ie4 s LYS 9 CO 0.00 -0.16 1.01 0.00 -0.92 0.00 0.00 175.35 175.28 1ie4 h PRO 11 N 2.18 0.31 -5.27 0.00 0.13 -1.89 -3.43 132.00 124.03 1ie4 h PRO 11 Ca -0.49 -0.02 -0.66 0.00 -0.87 0.00 0.00 66.00 63.97 1ie4 h PRO 11 Cb 1.21 -0.07 -0.27 0.00 0.13 0.00 0.00 31.00 31.99 1ie4 h PRO 11 CO 0.61 0.21 -0.76 -1.17 -0.23 0.00 0.00 178.00 176.66 1ie4 s LEU 12 N -10.39 2.72 0.04 1.56 2.96 -1.26 0.86 118.68 115.18 1ie4 s LEU 12 Ca -0.13 -0.34 0.05 0.00 -0.22 0.00 0.00 54.13 53.48 1ie4 s LEU 12 Cb 0.15 -1.62 -0.02 0.00 0.50 0.00 0.00 46.19 45.19 1ie4 s LEU 12 CO 0.73 0.14 -0.14 -0.32 -1.32 0.00 0.00 176.35 175.44 1ie4 s MET 13 N 0.52 0.89 -0.09 1.98 -2.45 -0.77 -4.56 119.30 114.82 1ie4 s MET 13 Ca -0.08 -0.78 0.02 0.00 -1.25 0.00 0.00 55.69 53.60 1ie4 s MET 13 Cb -0.16 -0.89 0.01 0.00 1.25 0.00 0.00 34.83 35.05 1ie4 s MET 13 CO 0.04 0.22 -0.13 0.08 1.05 0.00 0.00 175.02 176.27 1ie4 s VAL 14 N -0.92 1.28 -0.10 10.11 1.01 -1.23 -0.89 120.40 129.66 1ie4 s VAL 14 Ca 0.01 -0.53 0.02 0.00 0.00 0.00 0.00 61.98 61.48 1ie4 s VAL 14 Cb -0.08 -1.18 0.01 0.00 0.00 0.00 0.00 36.38 35.13 1ie4 s VAL 14 CO 0.01 0.39 -0.15 -0.75 0.00 0.00 0.00 175.10 174.60 1ie4 s LYS 15 N 0.92 2.21 -0.11 2.72 2.47 -0.39 -1.14 119.74 126.41 1ie4 s LYS 15 Ca -0.09 -0.56 0.01 0.00 -1.56 0.00 0.00 55.97 53.76 1ie4 s LYS 15 Cb -0.15 -1.86 0.02 0.00 -1.46 0.00 0.00 37.83 34.38 1ie4 s LYS 15 CO 0.00 -0.04 -0.11 0.08 0.16 0.00 0.00 175.35 175.44 1ie4 s VAL 16 N 0.92 1.21 0.26 4.02 1.01 0.18 -1.46 120.40 126.55 1ie4 s VAL 16 Ca -0.08 -0.44 0.09 0.00 0.00 0.00 0.00 61.98 61.54 1ie4 s VAL 16 Cb -0.15 -1.16 -0.04 0.00 0.00 0.00 0.00 36.38 35.03 1ie4 s VAL 16 CO -0.01 0.39 0.08 -0.76 0.00 0.00 0.00 175.10 174.80 1ie4 s LEU 17 N 1.31 3.45 -0.22 3.92 1.43 -0.73 -0.97 118.68 126.87 1ie4 s LEU 17 Ca -0.01 -0.48 -0.04 0.00 -1.03 0.00 0.00 54.13 52.57 1ie4 s LEU 17 Cb -0.14 -1.97 -0.00 0.00 0.03 0.00 0.00 46.19 44.11 1ie4 s LEU 17 CO -0.05 -0.01 -0.05 -0.62 0.23 0.00 0.00 176.35 175.85 1ie4 s ASP 18 N -3.73 4.28 0.19 2.29 -1.08 0.30 -1.35 116.67 117.56 1ie4 s ASP 18 Ca 0.32 -0.44 0.12 0.00 -0.52 0.00 0.00 52.55 52.02 1ie4 s ASP 18 Cb -0.07 -1.73 -0.07 0.00 -1.46 0.00 0.00 42.92 39.59 1ie4 s ASP 18 CO 0.22 -0.03 1.32 0.00 0.52 0.00 0.00 175.17 177.19 1ie4 h ALA 19 N 8.10 0.54 -0.14 3.66 0.00 -1.32 -0.34 119.26 129.76 1ie4 h ALA 19 Ca -0.41 -0.70 -0.11 0.00 0.00 0.00 0.00 54.91 53.70 1ie4 h ALA 19 Cb 1.16 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.87 1ie4 h ALA 19 CO 0.60 0.93 -0.34 0.28 0.00 0.00 0.00 179.25 180.72 1ie4 h VAL 20 N 0.00 1.36 0.00 0.00 2.07 -1.96 -3.34 116.25 114.39 1ie4 h VAL 20 Ca -0.02 -1.62 0.00 0.00 0.82 0.00 0.00 66.70 65.88 1ie4 h VAL 20 Cb 1.57 2.03 0.00 0.00 -1.52 0.00 0.00 31.29 33.37 1ie4 h VAL 20 CO 0.09 0.49 -1.15 0.54 0.02 0.00 0.00 177.57 177.55 1ie4 n ARG 21 N -4.35 0.34 -2.97 1.57 1.74 -1.25 -5.01 116.66 106.73 1ie4 n ARG 21 Ca -0.07 -0.02 -0.13 0.00 -0.77 0.00 0.00 57.85 56.87 1ie4 n ARG 21 Cb 0.50 -1.60 0.06 0.00 -1.02 0.00 0.00 32.46 30.40 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 1.35 -0.76 3.75 -0.13 0.00 -0.15 -5.03 105.19 104.22 1ie4 n GLY 22 Ca 0.01 0.40 -0.04 0.00 0.00 0.00 0.00 46.02 46.39 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 -3.40 -0.18 0.61 1.61 1.04 -1.12 -5.01 113.70 107.25 1ie4 s SER 23 Ca 0.35 -0.40 -0.18 0.00 0.48 0.00 0.00 55.95 56.20 1ie4 s SER 23 Cb -0.05 0.49 -0.03 0.00 0.10 0.00 0.00 66.02 66.54 1ie4 s SER 23 CO 0.61 -0.90 1.15 -2.16 0.98 0.00 0.00 173.24 172.92 1ie4 s PRO 24 N -3.29 2.97 -0.51 4.02 0.04 -1.26 -0.54 135.00 136.42 1ie4 s PRO 24 Ca 0.12 1.62 -0.21 0.00 0.04 0.00 0.00 61.00 62.57 1ie4 s PRO 24 Cb -0.01 -1.95 0.05 0.00 0.04 0.00 0.00 34.50 32.62 1ie4 s PRO 24 CO 0.02 -1.16 0.74 0.00 0.04 0.00 0.00 177.00 176.64 1ie4 s ALA 25 N -1.91 3.30 -0.00 8.56 0.00 -0.15 -4.63 121.76 126.92 1ie4 s ALA 25 Ca 0.72 -1.49 -0.19 0.00 0.00 0.00 0.00 51.96 51.01 1ie4 s ALA 25 Cb -0.25 -3.48 -0.06 0.00 0.00 0.00 0.00 23.12 19.33 1ie4 s ALA 25 CO 0.35 -2.12 0.53 0.14 0.00 0.00 0.00 175.76 174.66 1ie4 s VAL 26 N 3.13 4.94 -0.69 0.00 -7.23 -1.26 -4.36 120.40 114.94 1ie4 s VAL 26 Ca 0.22 1.10 -0.01 0.00 -1.81 0.00 0.00 61.98 61.48 1ie4 s VAL 26 Cb -0.16 -3.86 0.00 0.00 0.56 0.00 0.00 36.38 32.92 1ie4 s VAL 26 CO 0.15 0.47 0.14 0.47 -0.31 0.00 0.00 175.10 176.02 1ie4 n ASP 27 N 2.45 -3.25 -4.68 4.85 10.43 -0.41 -4.97 116.55 120.97 1ie4 n ASP 27 Ca -0.09 -0.07 -0.42 0.00 2.57 0.00 0.00 54.79 56.78 1ie4 n ASP 27 Cb 0.51 -2.34 -0.04 0.00 1.84 0.00 0.00 41.12 41.10 1ie4 n ASP 27 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 1ie4 s VAL 28 N -2.63 4.86 -0.02 2.53 1.01 -1.26 -4.79 120.40 120.10 1ie4 s VAL 28 Ca 0.07 1.78 -0.30 0.00 0.00 0.00 0.00 61.98 63.52 1ie4 s VAL 28 Cb -0.03 -4.20 -0.05 0.00 0.00 0.00 0.00 36.38 32.10 1ie4 s VAL 28 CO 0.08 0.05 1.43 0.00 0.00 0.00 0.00 175.10 176.66 1ie4 s ALA 29 N 1.92 3.60 -0.12 5.51 0.00 -1.26 -2.35 121.76 129.05 1ie4 s ALA 29 Ca 0.42 0.86 0.03 0.00 0.00 0.00 0.00 51.96 53.27 1ie4 s ALA 29 Cb -0.17 -3.62 0.00 0.00 0.00 0.00 0.00 23.12 19.33 1ie4 s ALA 29 CO 0.15 -1.01 -0.22 0.08 0.00 0.00 0.00 175.76 174.77 1ie4 s VAL 30 N 2.73 2.21 -0.08 0.00 1.01 0.31 -1.04 120.40 125.55 1ie4 s VAL 30 Ca 0.64 -0.95 0.03 0.00 0.00 0.00 0.00 61.98 61.71 1ie4 s VAL 30 Cb -0.31 -1.87 0.00 0.00 0.00 0.00 0.00 36.38 34.20 1ie4 s VAL 30 CO 0.26 0.55 -0.18 -0.54 0.00 0.00 0.00 175.10 175.19 1ie4 s LYS 31 N 0.52 2.30 0.02 2.72 1.02 0.04 -0.61 119.74 125.75 1ie4 s LYS 31 Ca -0.14 -0.65 0.06 0.00 0.02 0.00 0.00 55.97 55.26 1ie4 s LYS 31 Cb -0.17 -1.82 -0.03 0.00 -0.52 0.00 0.00 37.83 35.28 1ie4 s LYS 31 CO 0.05 0.13 -0.14 0.08 -0.92 0.00 0.00 175.35 174.56 1ie4 s VAL 32 N 0.41 3.12 0.10 3.17 1.01 -0.05 0.13 120.40 128.31 1ie4 s VAL 32 Ca -0.15 -1.02 0.03 0.00 0.00 0.00 0.00 61.98 60.85 1ie4 s VAL 32 Cb -0.16 -2.33 -0.04 0.00 0.00 0.00 0.00 36.38 33.85 1ie4 s VAL 32 CO 0.06 0.36 -0.09 -0.36 0.00 0.00 0.00 175.10 175.07 1ie4 s PHE 33 N -0.95 1.01 -0.06 5.22 0.40 0.17 -1.88 117.98 121.88 1ie4 s PHE 33 Ca 0.16 -0.76 0.02 0.00 -0.60 0.00 0.00 56.93 55.75 1ie4 s PHE 33 Cb -0.11 -0.55 0.01 0.00 0.51 0.00 0.00 43.02 42.88 1ie4 s PHE 33 CO 0.06 -0.05 -0.12 0.21 0.70 0.00 0.00 175.22 176.02 1ie4 s LYS 34 N -3.29 1.68 0.13 0.44 2.20 0.17 -1.56 119.74 119.51 1ie4 s LYS 34 Ca 0.09 -0.42 -0.30 0.00 -0.36 0.00 0.00 55.97 54.98 1ie4 s LYS 34 Cb 0.01 -1.39 -0.07 0.00 -1.51 0.00 0.00 37.83 34.87 1ie4 s LYS 34 CO -0.02 0.04 1.08 0.21 -0.36 0.00 0.00 175.35 176.31 1ie4 s LYS 35 N 0.61 4.58 0.39 4.03 2.20 -0.34 -0.02 119.74 131.19 1ie4 s LYS 35 Ca -0.14 1.66 0.08 0.00 -0.36 0.00 0.00 55.97 57.21 1ie4 s LYS 35 Cb -0.15 -3.32 -0.02 0.00 -1.51 0.00 0.00 37.83 32.82 1ie4 s LYS 35 CO 0.04 0.03 0.36 0.95 -0.36 0.00 0.00 175.35 176.36 1ie4 s THR 36 N 0.15 2.92 0.38 3.43 -4.23 0.14 -4.64 115.64 113.78 1ie4 s THR 36 Ca 0.51 -1.34 0.22 0.00 -1.18 0.00 0.00 61.69 59.90 1ie4 s THR 36 Cb -0.28 -3.05 0.37 0.00 1.34 0.00 0.00 72.50 70.88 1ie4 s THR 36 CO 0.32 -0.05 1.59 0.00 -0.54 0.00 0.00 174.62 175.95 1ie4 h ALA 37 N 1.08 2.24 0.00 3.99 0.00 -1.97 0.86 119.26 125.45 1ie4 h ALA 37 Ca -0.42 0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1ie4 h ALA 37 Cb 1.26 0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.35 1ie4 h ALA 37 CO 0.57 -0.99 0.00 -0.44 0.00 0.00 0.00 179.25 178.39 1ie4 h ASP 38 N 0.05 0.00 0.00 0.00 5.19 -2.03 -3.45 116.42 116.18 1ie4 h ASP 38 Ca 0.84 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 57.25 1ie4 h ASP 38 Cb 2.25 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.76 1ie4 h ASP 38 CO -0.70 0.00 0.00 0.61 -3.12 0.00 0.00 179.24 176.03 1ie4 n GLY 39 N -0.12 0.73 3.84 2.75 0.00 0.30 -5.07 105.19 107.61 1ie4 n GLY 39 Ca 0.01 -0.53 -0.22 0.00 0.00 0.00 0.00 46.02 45.29 1ie4 n GLY 39 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ie4 s SER 40 N -2.48 5.00 -0.16 1.61 0.15 -1.23 -4.87 113.70 111.71 1ie4 s SER 40 Ca 0.00 -0.72 -0.08 0.00 0.70 0.00 0.00 55.95 55.85 1ie4 s SER 40 Cb 0.00 -0.69 -0.04 0.00 -1.71 0.00 0.00 66.02 63.57 1ie4 s SER 40 CO 0.00 -0.51 0.12 0.26 1.20 0.00 0.00 173.24 174.31 1ie4 s TRP 41 N -2.43 3.44 -0.06 3.44 0.52 -1.26 0.29 118.94 122.86 1ie4 s TRP 41 Ca 0.44 0.35 0.05 0.00 0.02 0.00 0.00 56.10 56.96 1ie4 s TRP 41 Cb -0.03 -2.05 -0.02 0.00 -1.15 0.00 0.00 33.47 30.22 1ie4 s TRP 41 CO 0.26 0.43 -0.20 -2.00 0.02 0.00 0.00 176.95 175.46 1ie4 s GLU 42 N -0.18 2.62 -0.15 4.98 2.12 0.97 -4.94 118.70 124.13 1ie4 s GLU 42 Ca 0.10 -0.82 -0.29 0.00 0.36 0.00 0.00 54.97 54.33 1ie4 s GLU 42 Cb -0.12 -2.28 -0.06 0.00 0.26 0.00 0.00 34.13 31.93 1ie4 s GLU 42 CO 0.01 0.44 2.16 -2.30 -0.54 0.00 0.00 175.26 175.03 1ie4 n PRO 43 N 2.81 2.21 -0.09 4.30 -0.02 -1.26 -0.65 135.00 142.30 1ie4 n PRO 43 Ca -0.17 0.67 -0.09 0.00 -2.02 0.00 0.00 63.50 61.89 1ie4 n PRO 43 Cb 0.52 -3.19 -0.03 0.00 -0.02 0.00 0.00 33.50 30.78 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 10.62 0.54 -3.88 6.00 7.35 -0.79 -4.89 117.46 132.42 1ie4 n PHE 44 Ca 0.27 0.23 -0.11 0.00 -0.76 0.00 0.00 57.45 57.09 1ie4 n PHE 44 Cb 0.44 -0.72 0.01 0.00 0.35 0.00 0.00 39.48 39.56 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 -2.75 -0.31 -0.09 3.13 0.00 -1.12 -5.01 121.76 115.61 1ie4 s ALA 45 Ca -0.23 -0.97 -0.30 0.00 0.00 0.00 0.00 51.96 50.45 1ie4 s ALA 45 Cb 0.04 0.80 0.12 0.00 0.00 0.00 0.00 23.12 24.08 1ie4 s ALA 45 CO 0.35 -0.93 0.99 -1.54 0.00 0.00 0.00 175.76 174.62 1ie4 s SER 46 N -3.12 -0.32 0.00 0.00 1.04 -1.26 -0.87 113.70 109.17 1ie4 s SER 46 Ca 0.20 0.12 0.00 0.00 0.48 0.00 0.00 55.95 56.75 1ie4 s SER 46 Cb -0.04 0.31 0.00 0.00 0.10 0.00 0.00 66.02 66.39 1ie4 s SER 46 CO 0.14 -0.45 0.00 0.61 0.98 0.00 0.00 173.24 174.52 1ie4 n GLY 47 N 0.10 0.90 2.94 7.32 0.00 0.22 -4.98 105.19 111.69 1ie4 n GLY 47 Ca -0.07 -0.74 -0.12 0.00 0.00 0.00 0.00 46.02 45.09 1ie4 n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ie4 s LYS 48 N -0.60 0.12 0.24 1.61 1.02 -1.26 -0.53 119.74 120.34 1ie4 s LYS 48 Ca 0.00 -0.06 -0.30 0.00 0.02 0.00 0.00 55.97 55.63 1ie4 s LYS 48 Cb 0.00 0.05 -0.10 0.00 -0.52 0.00 0.00 37.83 37.26 1ie4 s LYS 48 CO 0.00 -0.02 1.42 0.95 -0.92 0.00 0.00 175.35 176.78 1ie4 s THR 49 N -0.27 2.74 0.00 2.17 -4.23 -0.99 -4.76 115.64 110.30 1ie4 s THR 49 Ca -0.03 0.62 0.00 0.00 -1.18 0.00 0.00 61.69 61.09 1ie4 s THR 49 Cb -0.02 -3.39 0.00 0.00 1.34 0.00 0.00 72.50 70.43 1ie4 s THR 49 CO -0.00 0.10 0.00 0.00 -0.54 0.00 0.00 174.62 174.18 1ie4 n ALA 50 N 2.41 0.00 0.16 3.99 0.00 0.85 -1.29 120.51 126.63 1ie4 n ALA 50 Ca 0.07 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.53 1ie4 n ALA 50 Cb 0.41 0.00 0.25 0.00 0.00 0.00 0.00 19.45 20.10 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 0.00 0.00 0.00 5.08 -1.93 -2.35 114.58 115.38 1ie4 h GLU 51 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1ie4 h GLU 51 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1ie4 h GLU 51 CO 0.00 0.51 0.00 -1.13 -1.00 0.00 0.00 179.01 177.39 1ie4 n SER 52 N -3.71 0.00 -0.05 1.42 3.41 -1.26 -4.74 113.62 108.70 1ie4 n SER 52 Ca -0.01 0.05 -0.01 0.00 -0.26 0.00 0.00 58.87 58.65 1ie4 n SER 52 Cb 0.56 -0.32 -0.00 0.00 -0.26 0.00 0.00 64.21 64.19 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 0.60 0.47 3.87 5.00 0.00 -0.89 -4.79 105.19 109.45 1ie4 n GLY 53 Ca 0.10 -0.19 -0.21 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.70 2.63 -0.05 1.61 2.02 -1.26 -0.65 118.70 122.30 1ie4 s GLU 54 Ca 0.00 -1.42 -0.02 0.00 0.02 0.00 0.00 54.97 53.56 1ie4 s GLU 54 Cb 0.00 -2.43 0.03 0.00 0.10 0.00 0.00 34.13 31.82 1ie4 s GLU 54 CO 0.00 -0.06 0.03 -1.17 0.02 0.00 0.00 175.26 174.08 1ie4 s LEU 55 N -4.07 0.41 0.33 1.80 2.96 -0.29 -0.11 118.68 119.69 1ie4 s LEU 55 Ca 0.45 0.02 0.08 0.00 -0.22 0.00 0.00 54.13 54.46 1ie4 s LEU 55 Cb -0.05 -0.24 -0.06 0.00 0.50 0.00 0.00 46.19 46.34 1ie4 s LEU 55 CO 0.27 -0.21 -0.08 -1.00 -1.32 0.00 0.00 176.35 174.01 1ie4 s HIS 56 N 1.97 2.25 -1.29 5.38 3.76 -1.26 -3.51 115.29 122.59 1ie4 s HIS 56 Ca 0.03 -0.58 0.00 0.00 -0.15 0.00 0.00 55.06 54.36 1ie4 s HIS 56 Cb -0.12 -1.31 0.00 0.00 1.11 0.00 0.00 32.58 32.26 1ie4 s HIS 56 CO -0.04 0.47 0.00 0.41 -0.85 0.00 0.00 174.74 174.73 1ie4 n GLY 57 N -0.73 0.95 0.36 -2.22 0.00 -1.26 -4.88 105.19 97.41 1ie4 n GLY 57 Ca -0.05 -0.41 0.03 0.00 0.00 0.00 0.00 46.02 45.60 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 0.90 0.00 0.99 3.38 -1.85 -3.46 115.31 115.26 1ie4 h LEU 58 Ca -0.27 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.72 1ie4 h LEU 58 Cb 0.94 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.50 1ie4 h LEU 58 CO 0.38 0.59 0.17 1.07 0.09 0.00 0.00 178.44 180.74 1ie4 n THR 59 N -4.47 0.00 -4.46 0.22 5.66 -1.26 -4.77 114.28 105.20 1ie4 n THR 59 Ca 0.13 -0.34 -0.22 0.00 -3.05 0.00 0.00 64.05 60.56 1ie4 n THR 59 Cb 0.17 0.38 -0.10 0.00 -1.55 0.00 0.00 70.33 69.22 1ie4 n THR 59 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1ie4 s THR 60 N -2.52 1.79 0.34 1.09 -4.23 -1.26 -4.60 115.64 106.25 1ie4 s THR 60 Ca 0.08 -2.15 0.06 0.00 -1.18 0.00 0.00 61.69 58.50 1ie4 s THR 60 Cb -0.02 -2.49 0.31 0.00 1.34 0.00 0.00 72.50 71.64 1ie4 s THR 60 CO 0.04 -0.28 1.88 0.44 -0.54 0.00 0.00 174.62 176.16 1ie4 h ASP 61 N 2.22 0.73 0.51 3.99 3.45 -1.93 -1.41 116.42 123.98 1ie4 h ASP 61 Ca -0.40 0.03 -0.15 0.00 0.43 0.00 0.00 57.03 56.94 1ie4 h ASP 61 Cb 1.24 -0.12 -0.01 0.00 -0.56 0.00 0.00 39.33 39.88 1ie4 h ASP 61 CO 0.68 0.40 -0.67 -0.08 -1.57 0.00 0.00 179.24 178.00 1ie4 h GLU 62 N 0.79 0.14 0.00 3.56 4.81 -2.04 -3.28 114.58 118.57 1ie4 h GLU 62 Ca 0.43 -0.11 -0.21 0.00 -0.13 0.00 0.00 59.36 59.34 1ie4 h GLU 62 Cb 0.56 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.93 1ie4 h GLU 62 CO -0.20 0.76 -1.23 0.87 -0.73 0.00 0.00 179.01 178.49 1ie4 h LYS 63 N 0.10 0.00 -5.17 1.92 1.57 -1.83 -3.42 116.57 109.74 1ie4 h LYS 63 Ca -0.01 0.00 -0.70 0.00 -1.87 0.00 0.00 60.65 58.07 1ie4 h LYS 63 Cb 1.19 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 33.35 1ie4 h LYS 63 CO 0.10 0.63 1.36 0.12 -0.57 0.00 0.00 179.45 181.09 1ie4 s PHE 64 N -2.75 3.16 0.11 -1.35 5.36 -0.58 -4.98 117.98 116.95 1ie4 s PHE 64 Ca -0.01 -1.68 0.00 0.00 -0.96 0.00 0.00 56.93 54.28 1ie4 s PHE 64 Cb 0.09 -4.42 0.02 0.00 -0.34 0.00 0.00 43.02 38.37 1ie4 s PHE 64 CO 0.81 -1.55 0.15 0.25 -1.46 0.00 0.00 175.22 173.42 1ie4 n THR 65 N 5.43 0.00 -2.22 0.12 -2.24 -1.26 -4.92 114.28 109.19 1ie4 n THR 65 Ca 0.35 -0.25 -0.37 0.00 -2.27 0.00 0.00 64.05 61.51 1ie4 n THR 65 Cb 0.46 -1.28 -0.00 0.00 -2.10 0.00 0.00 70.33 67.41 1ie4 n THR 65 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1ie4 s GLU 66 N -2.78 3.62 0.00 -0.78 2.02 -1.26 -4.53 118.70 114.99 1ie4 s GLU 66 Ca 0.10 1.78 0.00 0.00 0.02 0.00 0.00 54.97 56.87 1ie4 s GLU 66 Cb -0.01 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 31.91 1ie4 s GLU 66 CO 0.07 -0.67 0.00 0.41 0.02 0.00 0.00 175.26 175.09 1ie4 n GLY 67 N 0.41 0.63 3.70 -1.39 0.00 -1.11 -4.97 105.19 102.46 1ie4 n GLY 67 Ca 0.08 -1.40 -0.37 0.00 0.00 0.00 0.00 46.02 44.33 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 -1.85 5.26 0.29 1.61 1.01 -1.26 -0.20 120.40 125.26 1ie4 s VAL 68 Ca 0.00 0.63 0.11 0.00 0.00 0.00 0.00 61.98 62.72 1ie4 s VAL 68 Cb 0.00 -3.68 -0.05 0.00 0.00 0.00 0.00 36.38 32.65 1ie4 s VAL 68 CO 0.00 0.33 -0.17 -0.31 0.00 0.00 0.00 175.10 174.95 1ie4 s TYR 69 N 0.82 2.34 -0.25 5.22 1.51 0.76 -1.20 117.35 126.55 1ie4 s TYR 69 Ca 0.18 -0.35 -0.03 0.00 -1.01 0.00 0.00 57.07 55.85 1ie4 s TYR 69 Cb -0.14 -1.08 0.10 0.00 -0.11 0.00 0.00 41.96 40.74 1ie4 s TYR 69 CO 0.06 0.69 0.20 0.50 -1.11 0.00 0.00 175.55 175.89 1ie4 s ARG 70 N -3.54 0.21 -0.32 -0.62 3.52 -0.60 -1.40 118.95 116.20 1ie4 s ARG 70 Ca 0.31 -0.12 -0.18 0.00 -0.13 0.00 0.00 55.73 55.61 1ie4 s ARG 70 Cb -0.04 -1.12 -0.01 0.00 -1.56 0.00 0.00 34.95 32.22 1ie4 s ARG 70 CO 0.16 -0.86 0.51 0.08 -0.81 0.00 0.00 175.30 174.37 1ie4 s VAL 71 N 2.25 5.04 -0.17 7.11 1.01 -0.10 -0.66 120.40 134.89 1ie4 s VAL 71 Ca 0.08 0.50 -0.07 0.00 0.00 0.00 0.00 61.98 62.49 1ie4 s VAL 71 Cb -0.15 -3.91 -0.04 0.00 0.00 0.00 0.00 36.38 32.28 1ie4 s VAL 71 CO -0.24 -0.12 0.05 -0.70 0.00 0.00 0.00 175.10 174.09 1ie4 s GLU 72 N 2.36 3.84 -0.22 2.72 2.12 0.35 -0.36 118.70 129.51 1ie4 s GLU 72 Ca 0.19 -0.36 -0.01 0.00 0.36 0.00 0.00 54.97 55.15 1ie4 s GLU 72 Cb -0.15 -3.14 0.02 0.00 0.26 0.00 0.00 34.13 31.11 1ie4 s GLU 72 CO 0.12 0.33 -0.10 -0.51 -0.54 0.00 0.00 175.26 174.56 1ie4 s LEU 73 N 0.19 2.77 -1.19 2.70 1.43 0.29 -0.78 118.68 124.09 1ie4 s LEU 73 Ca 0.04 -0.70 -0.21 0.00 -1.03 0.00 0.00 54.13 52.23 1ie4 s LEU 73 Cb -0.12 -1.62 0.01 0.00 0.03 0.00 0.00 46.19 44.49 1ie4 s LEU 73 CO 0.01 -0.06 1.77 -0.62 0.23 0.00 0.00 176.35 177.68 1ie4 s ASP 74 N 1.34 6.12 0.11 2.29 2.15 -0.21 -1.11 116.67 127.36 1ie4 s ASP 74 Ca 0.03 -1.92 0.25 0.00 0.43 0.00 0.00 52.55 51.34 1ie4 s ASP 74 Cb -0.15 -2.58 0.51 0.00 -0.30 0.00 0.00 42.92 40.41 1ie4 s ASP 74 CO -0.07 -1.91 1.46 0.35 -0.17 0.00 0.00 175.17 174.83 1ie4 n THR 75 N 7.01 0.33 0.00 1.71 -2.24 -1.26 -3.85 114.28 115.98 1ie4 n THR 75 Ca 0.45 -0.22 -0.12 0.00 -2.27 0.00 0.00 64.05 61.89 1ie4 n THR 75 Cb 0.47 -0.18 -0.09 0.00 -2.10 0.00 0.00 70.33 68.42 1ie4 n THR 75 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1ie4 h LYS 76 N 0.00 -0.10 -0.97 -0.78 3.64 -1.74 -3.11 116.57 113.51 1ie4 h LYS 76 Ca 0.00 0.01 0.13 0.00 -1.27 0.00 0.00 60.65 59.52 1ie4 h LYS 76 Cb 0.69 0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 32.45 1ie4 h LYS 76 CO 0.00 0.46 0.59 0.77 -2.27 0.00 0.00 179.45 179.00 1ie4 h SER 77 N -0.79 0.84 0.04 4.20 0.02 -1.85 -0.26 113.55 115.74 1ie4 h SER 77 Ca -0.01 0.06 0.03 0.00 -0.84 0.00 0.00 61.79 61.03 1ie4 h SER 77 Cb 0.60 -0.10 -0.04 0.00 0.14 0.00 0.00 62.40 63.00 1ie4 h SER 77 CO 0.02 0.42 -0.24 0.22 -1.14 0.00 0.00 176.83 176.11 1ie4 h TYR 78 N 0.90 -0.64 -0.18 3.45 3.20 -1.66 -1.45 116.97 120.58 1ie4 h TYR 78 Ca 0.50 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 62.32 1ie4 h TYR 78 Cb 0.56 0.28 -0.00 0.00 1.54 0.00 0.00 36.73 39.11 1ie4 h TYR 78 CO -0.02 -0.33 -0.14 -1.49 -1.64 0.00 0.00 178.16 174.54 1ie4 h TRP 79 N -0.40 0.49 -0.08 -3.82 -0.00 -1.35 -3.12 115.95 107.68 1ie4 h TRP 79 Ca 0.05 -0.14 0.02 0.00 -0.00 0.00 0.00 58.89 58.83 1ie4 h TRP 79 Cb 0.46 -0.11 -0.00 0.00 -0.00 0.00 0.00 29.16 29.51 1ie4 h TRP 79 CO -0.26 0.76 0.12 0.87 -0.00 0.00 0.00 178.44 179.93 1ie4 h LYS 80 N 0.08 0.00 -0.09 0.49 1.57 -0.77 0.41 116.57 118.27 1ie4 h LYS 80 Ca 0.03 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.64 1ie4 h LYS 80 Cb 0.66 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.97 1ie4 h LYS 80 CO 0.04 0.00 -0.68 0.00 -0.57 0.00 0.00 179.45 178.24 1ie4 h ALA 81 N 1.84 0.67 -0.00 3.86 0.00 -1.20 -3.14 119.26 121.30 1ie4 h ALA 81 Ca 0.04 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.37 1ie4 h ALA 81 Cb 0.27 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1ie4 h ALA 81 CO -0.00 0.75 -0.18 1.28 0.00 0.00 0.00 179.25 181.10 1ie4 n LEU 82 N -3.85 0.31 0.00 0.00 4.77 0.06 -4.91 117.00 113.38 1ie4 n LEU 82 Ca -0.04 0.18 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 1ie4 n LEU 82 Cb 0.67 -0.31 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 1ie4 n LEU 82 CO 0.47 0.07 0.00 0.61 -1.33 0.00 0.00 177.39 177.21 1ie4 n GLY 83 N 1.42 0.83 3.83 -0.72 0.00 -1.00 -5.07 105.19 104.48 1ie4 n GLY 83 Ca 0.09 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.05 5.37 -0.47 -0.61 1.01 -0.74 -4.99 121.20 118.72 1ie4 s ILE 84 Ca 0.00 0.38 -0.14 0.00 0.00 0.00 0.00 60.65 60.89 1ie4 s ILE 84 Cb 0.00 -3.50 0.08 0.00 0.01 0.00 0.00 42.46 39.05 1ie4 s ILE 84 CO 0.00 0.56 0.37 -0.44 0.00 0.00 0.00 174.94 175.43 1ie4 s SER 85 N -0.68 6.00 1.01 3.58 0.01 -1.26 -2.54 113.70 119.82 1ie4 s SER 85 Ca 0.16 -1.47 -0.10 0.00 1.31 0.00 0.00 55.95 55.86 1ie4 s SER 85 Cb -0.13 -2.13 0.13 0.00 0.21 0.00 0.00 66.02 64.11 1ie4 s SER 85 CO 0.05 -0.65 0.75 -0.81 0.41 0.00 0.00 173.24 172.99 1ie4 n PRO 86 N 5.12 -0.87 -0.07 12.44 -0.04 -1.26 -4.94 135.00 145.38 1ie4 n PRO 86 Ca -0.12 -1.16 -0.07 0.00 -0.04 0.00 0.00 63.50 62.12 1ie4 n PRO 86 Cb 0.43 -0.80 -0.02 0.00 -0.04 0.00 0.00 33.50 33.07 1ie4 n PRO 86 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1ie4 n PHE 87 N -3.12 0.00 -2.09 0.54 7.35 -0.87 -4.99 117.46 114.28 1ie4 n PHE 87 Ca 0.09 0.00 -0.34 0.00 -0.76 0.00 0.00 57.45 56.44 1ie4 n PHE 87 Cb 0.33 -0.38 0.02 0.00 0.35 0.00 0.00 39.48 39.80 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 -2.48 2.64 0.09 -5.13 0.09 -1.26 -4.96 115.29 104.28 1ie4 s HIS 88 Ca -0.22 1.55 -0.02 0.00 -0.00 0.00 0.00 55.06 56.37 1ie4 s HIS 88 Cb 0.03 -3.26 -0.24 0.00 -0.00 0.00 0.00 32.58 29.11 1ie4 s HIS 88 CO 0.33 -1.64 1.20 0.93 -0.00 0.00 0.00 174.74 175.55 1ie4 h GLU 89 N 0.81 0.22 -1.81 1.40 4.39 -1.96 -3.38 114.58 114.24 1ie4 h GLU 89 Ca -0.49 -0.36 0.21 0.00 0.34 0.00 0.00 59.36 59.06 1ie4 h GLU 89 Cb 1.26 0.13 -0.16 0.00 -0.10 0.00 0.00 28.75 29.88 1ie4 h GLU 89 CO 0.56 1.15 0.68 1.52 -1.16 0.00 0.00 179.01 181.76 1ie4 s TYR 90 N -2.75 -0.19 -0.23 4.33 1.13 -1.26 -3.28 117.35 115.10 1ie4 s TYR 90 Ca -0.03 0.08 -0.05 0.00 -1.41 0.00 0.00 57.07 55.66 1ie4 s TYR 90 Cb 0.08 0.54 -0.01 0.00 -1.10 0.00 0.00 41.96 41.46 1ie4 s TYR 90 CO 0.87 -0.38 -0.01 0.00 -2.51 0.00 0.00 175.55 173.52 1ie4 s ALA 91 N -2.72 2.91 -0.08 9.51 0.00 -0.27 -4.91 121.76 126.20 1ie4 s ALA 91 Ca 0.09 -1.17 -0.01 0.00 0.00 0.00 0.00 51.96 50.87 1ie4 s ALA 91 Cb -0.00 -1.81 -0.03 0.00 0.00 0.00 0.00 23.12 21.27 1ie4 s ALA 91 CO -0.05 -0.47 -0.03 -2.00 0.00 0.00 0.00 175.76 173.21 1ie4 s GLU 92 N 1.51 2.91 -0.27 0.00 2.12 -1.26 -0.55 118.70 123.15 1ie4 s GLU 92 Ca 0.06 -0.48 0.01 0.00 0.36 0.00 0.00 54.97 54.92 1ie4 s GLU 92 Cb -0.15 -2.70 0.08 0.00 0.26 0.00 0.00 34.13 31.62 1ie4 s GLU 92 CO -0.01 0.66 0.01 0.08 -0.54 0.00 0.00 175.26 175.46 1ie4 s VAL 93 N -0.78 1.48 -0.23 3.70 1.01 0.52 -4.98 120.40 121.11 1ie4 s VAL 93 Ca 0.12 -1.47 -0.09 0.00 0.00 0.00 0.00 61.98 60.55 1ie4 s VAL 93 Cb -0.11 -1.91 -0.04 0.00 0.00 0.00 0.00 36.38 34.31 1ie4 s VAL 93 CO 0.02 -0.35 0.10 -0.69 0.00 0.00 0.00 175.10 174.19 1ie4 s VAL 94 N 1.37 4.84 0.23 2.92 1.01 -1.26 -0.92 120.40 128.58 1ie4 s VAL 94 Ca 0.02 -0.00 -0.11 0.00 0.00 0.00 0.00 61.98 61.88 1ie4 s VAL 94 Cb -0.18 -3.24 -0.01 0.00 0.00 0.00 0.00 36.38 32.95 1ie4 s VAL 94 CO -0.11 0.37 0.41 0.72 0.00 0.00 0.00 175.10 176.48 1ie4 s PHE 95 N 1.08 0.46 -0.18 5.22 -0.12 -0.49 -4.99 117.98 118.95 1ie4 s PHE 95 Ca 0.05 -0.80 -0.07 0.00 -0.05 0.00 0.00 56.93 56.06 1ie4 s PHE 95 Cb -0.14 0.06 -0.04 0.00 -0.63 0.00 0.00 43.02 42.27 1ie4 s PHE 95 CO 0.04 -0.91 0.05 0.99 -0.05 0.00 0.00 175.22 175.34 1ie4 s THR 96 N -4.03 4.64 0.27 -4.49 2.01 -1.26 -0.17 115.64 112.61 1ie4 s THR 96 Ca 0.24 -0.09 0.07 0.00 0.31 0.00 0.00 61.69 62.22 1ie4 s THR 96 Cb 0.01 -3.09 -0.03 0.00 0.01 0.00 0.00 72.50 69.40 1ie4 s THR 96 CO 0.08 0.46 0.23 0.00 -0.69 0.00 0.00 174.62 174.70 1ie4 s ALA 97 N 0.44 3.67 -1.84 7.40 0.00 0.72 -4.62 121.76 127.52 1ie4 s ALA 97 Ca 0.02 -1.45 -0.23 0.00 0.00 0.00 0.00 51.96 50.30 1ie4 s ALA 97 Cb -0.13 -1.32 0.23 0.00 0.00 0.00 0.00 23.12 21.90 1ie4 s ALA 97 CO 0.01 0.20 0.58 0.09 0.00 0.00 0.00 175.76 176.64 1ie4 n ASN 98 N -1.24 -1.76 0.31 0.00 4.13 -1.26 -2.77 115.26 112.68 1ie4 n ASN 98 Ca -0.07 -1.22 -0.12 0.00 1.68 0.00 0.00 54.58 54.85 1ie4 n ASN 98 Cb 0.58 -1.56 -0.06 0.00 -1.54 0.00 0.00 39.78 37.20 1ie4 n ASN 98 CO 0.00 0.00 0.00 -0.78 0.28 0.00 0.00 177.26 176.76 1ie4 h ASP 99 N -0.86 -0.67 -0.77 6.41 3.58 -1.93 -3.18 116.42 119.00 1ie4 h ASP 99 Ca -0.59 0.02 -0.73 0.00 0.42 0.00 0.00 57.03 56.16 1ie4 h ASP 99 Cb 1.36 0.17 -0.08 0.00 1.72 0.00 0.00 39.33 42.49 1ie4 h ASP 99 CO 0.88 -0.44 2.74 -1.20 -2.88 0.00 0.00 179.24 178.33 1ie4 n SER 100 N -4.30 6.64 0.00 2.28 7.64 -1.26 -4.94 113.62 119.68 1ie4 n SER 100 Ca -0.10 -2.96 0.00 0.00 1.01 0.00 0.00 58.87 56.82 1ie4 n SER 100 Cb 0.31 -1.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.02 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 2.84 0.44 3.77 0.23 0.00 -1.20 -4.77 105.19 106.49 1ie4 n GLY 101 Ca 0.58 -0.86 -0.40 0.00 0.00 0.00 0.00 46.02 45.34 1ie4 n GLY 101 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1ie4 s HIS 102 N 0.00 3.26 0.20 1.61 3.76 -1.26 -4.23 115.29 118.62 1ie4 s HIS 102 Ca 0.00 1.56 -0.15 0.00 -0.15 0.00 0.00 55.06 56.31 1ie4 s HIS 102 Cb 0.00 -3.46 0.02 0.00 1.11 0.00 0.00 32.58 30.24 1ie4 s HIS 102 CO 0.00 -1.23 0.48 1.03 -0.85 0.00 0.00 174.74 174.17 1ie4 s ARG 103 N -1.77 1.37 -0.04 1.40 1.81 -1.26 -4.88 118.95 115.58 1ie4 s ARG 103 Ca 0.49 -0.97 0.05 0.00 -1.72 0.00 0.00 55.73 53.58 1ie4 s ARG 103 Cb -0.35 0.49 -0.02 0.00 -0.45 0.00 0.00 34.95 34.62 1ie4 s ARG 103 CO 0.45 -0.57 -0.19 -1.01 -0.68 0.00 0.00 175.30 173.30 1ie4 s HIS 104 N -3.91 2.54 0.21 -0.53 3.76 -0.70 -4.85 115.29 111.81 1ie4 s HIS 104 Ca 0.12 -0.31 0.11 0.00 -0.15 0.00 0.00 55.06 54.83 1ie4 s HIS 104 Cb -0.00 -1.58 -0.04 0.00 1.11 0.00 0.00 32.58 32.06 1ie4 s HIS 104 CO -0.01 0.07 -0.22 0.71 -0.85 0.00 0.00 174.74 174.45 1ie4 s TYR 105 N -0.63 2.17 -0.11 1.40 1.51 0.25 -2.17 117.35 119.78 1ie4 s TYR 105 Ca 0.10 -0.38 -0.04 0.00 -1.01 0.00 0.00 57.07 55.73 1ie4 s TYR 105 Cb -0.11 -1.05 0.05 0.00 -0.11 0.00 0.00 41.96 40.75 1ie4 s TYR 105 CO 0.00 0.50 0.21 0.99 -1.11 0.00 0.00 175.55 176.14 1ie4 s THR 106 N -1.97 -0.32 -0.29 -0.71 2.01 -1.06 -1.84 115.64 111.45 1ie4 s THR 106 Ca 0.22 0.31 -0.07 0.00 0.31 0.00 0.00 61.69 62.46 1ie4 s THR 106 Cb -0.07 -0.36 0.01 0.00 0.01 0.00 0.00 72.50 72.09 1ie4 s THR 106 CO 0.10 0.13 0.07 -0.63 -0.69 0.00 0.00 174.62 173.61 1ie4 s ILE 107 N 2.31 3.93 -0.11 1.82 1.09 -0.07 -1.61 121.20 128.56 1ie4 s ILE 107 Ca 0.02 -0.68 -0.02 0.00 -1.10 0.00 0.00 60.65 58.86 1ie4 s ILE 107 Cb -0.12 -3.02 -0.03 0.00 -1.06 0.00 0.00 42.46 38.23 1ie4 s ILE 107 CO -0.07 0.10 -0.02 0.00 -0.10 0.00 0.00 174.94 174.85 1ie4 s ALA 108 N 1.50 3.16 -0.05 9.38 0.00 0.17 -1.26 121.76 134.66 1ie4 s ALA 108 Ca 0.03 -0.82 0.02 0.00 0.00 0.00 0.00 51.96 51.19 1ie4 s ALA 108 Cb -0.17 -1.50 0.01 0.00 0.00 0.00 0.00 23.12 21.47 1ie4 s ALA 108 CO 0.02 0.44 -0.08 0.00 0.00 0.00 0.00 175.76 176.14 1ie4 s ALA 109 N -0.40 0.93 -0.21 0.00 0.00 -0.53 -0.76 121.76 120.78 1ie4 s ALA 109 Ca 0.07 -0.25 -0.06 0.00 0.00 0.00 0.00 51.96 51.72 1ie4 s ALA 109 Cb -0.12 -0.44 -0.03 0.00 0.00 0.00 0.00 23.12 22.53 1ie4 s ALA 109 CO 0.02 0.08 0.03 -1.17 0.00 0.00 0.00 175.76 174.72 1ie4 s LEU 110 N 0.64 3.38 -0.02 0.00 2.96 0.10 -1.77 118.68 123.97 1ie4 s LEU 110 Ca -0.11 -0.17 -0.02 0.00 -0.22 0.00 0.00 54.13 53.61 1ie4 s LEU 110 Cb -0.14 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.64 1ie4 s LEU 110 CO 0.02 0.05 0.13 -0.76 -1.32 0.00 0.00 176.35 174.46 1ie4 s LEU 111 N 1.11 4.14 0.01 -0.68 1.43 -0.46 -1.97 118.68 122.27 1ie4 s LEU 111 Ca 0.03 0.27 -0.22 0.00 -1.03 0.00 0.00 54.13 53.18 1ie4 s LEU 111 Cb -0.14 -2.38 0.05 0.00 0.03 0.00 0.00 46.19 43.74 1ie4 s LEU 111 CO 0.02 0.29 0.50 -0.44 0.23 0.00 0.00 176.35 176.95 1ie4 s SER 112 N -1.72 -0.42 0.15 2.29 0.01 -0.79 -0.91 113.70 112.31 1ie4 s SER 112 Ca 0.24 0.25 -0.26 0.00 1.31 0.00 0.00 55.95 57.48 1ie4 s SER 112 Cb -0.12 0.46 -0.01 0.00 0.21 0.00 0.00 66.02 66.56 1ie4 s SER 112 CO 0.15 -0.63 1.59 -0.65 0.41 0.00 0.00 173.24 174.10 1ie4 h PRO 113 N 3.07 -0.36 -0.48 12.44 0.11 -1.99 -3.09 132.00 141.70 1ie4 h PRO 113 Ca -0.30 0.02 -0.20 0.00 0.11 0.00 0.00 66.00 65.64 1ie4 h PRO 113 Cb 1.19 0.08 -0.12 0.00 0.11 0.00 0.00 31.00 32.26 1ie4 h PRO 113 CO 0.41 -0.24 0.10 0.66 -0.21 0.00 0.00 178.00 178.71 1ie4 n TYR 114 N -5.42 1.53 -3.52 0.65 4.01 -1.26 -2.05 117.16 111.10 1ie4 n TYR 114 Ca -0.02 -1.42 -0.17 0.00 -0.16 0.00 0.00 57.90 56.13 1ie4 n TYR 114 Cb 0.35 -0.55 -0.06 0.00 -0.31 0.00 0.00 39.34 38.77 1ie4 n TYR 114 CO 0.00 0.00 0.00 0.45 -0.46 0.00 0.00 176.86 176.85 1ie4 s SER 115 N -2.03 -0.61 -0.24 7.72 0.15 -1.17 -4.99 113.70 112.53 1ie4 s SER 115 Ca 0.47 0.62 -0.12 0.00 0.70 0.00 0.00 55.95 57.63 1ie4 s SER 115 Cb 0.41 0.51 0.08 0.00 -1.71 0.00 0.00 66.02 65.31 1ie4 s SER 115 CO 0.05 -0.60 0.56 -0.72 1.20 0.00 0.00 173.24 173.73 1ie4 s TYR 116 N -1.38 -0.93 -0.21 3.44 -0.85 -1.26 -1.89 117.35 114.27 1ie4 s TYR 116 Ca -0.09 1.82 -0.04 0.00 -0.52 0.00 0.00 57.07 58.24 1ie4 s TYR 116 Cb -0.00 0.50 -0.02 0.00 0.38 0.00 0.00 41.96 42.83 1ie4 s TYR 116 CO 0.07 -0.49 -0.02 0.45 -1.52 0.00 0.00 175.55 174.04 1ie4 s SER 117 N 1.87 4.51 -0.06 -0.18 0.15 -0.83 -4.95 113.70 114.21 1ie4 s SER 117 Ca -0.08 -0.32 0.05 0.00 0.70 0.00 0.00 55.95 56.31 1ie4 s SER 117 Cb -0.08 -1.77 -0.01 0.00 -1.71 0.00 0.00 66.02 62.45 1ie4 s SER 117 CO -0.17 0.01 -0.23 0.28 1.20 0.00 0.00 173.24 174.34 1ie4 s THR 118 N 1.30 1.89 0.11 6.45 -1.32 -1.26 0.02 115.64 122.82 1ie4 s THR 118 Ca 0.04 -0.97 0.04 0.00 -1.21 0.00 0.00 61.69 59.58 1ie4 s THR 118 Cb -0.14 -1.60 -0.04 0.00 -1.51 0.00 0.00 72.50 69.20 1ie4 s THR 118 CO -0.01 0.53 -0.10 0.28 -2.21 0.00 0.00 174.62 173.12 1ie4 s THR 119 N -0.08 0.95 0.14 5.08 -1.32 0.06 -4.99 115.64 115.48 1ie4 s THR 119 Ca -0.05 -1.76 0.10 0.00 -1.21 0.00 0.00 61.69 58.77 1ie4 s THR 119 Cb -0.13 -1.50 -0.04 0.00 -1.51 0.00 0.00 72.50 69.32 1ie4 s THR 119 CO 0.04 -0.64 -0.23 0.00 -2.21 0.00 0.00 174.62 171.57 1ie4 s ALA 120 N -2.78 2.18 -0.25 11.08 0.00 -1.26 -0.65 121.76 130.07 1ie4 s ALA 120 Ca 0.08 -1.45 -0.02 0.00 0.00 0.00 0.00 51.96 50.58 1ie4 s ALA 120 Cb -0.01 -0.29 0.08 0.00 0.00 0.00 0.00 23.12 22.90 1ie4 s ALA 120 CO -0.01 0.41 0.06 0.08 0.00 0.00 0.00 175.76 176.30 1ie4 s VAL 121 N -1.40 0.74 -0.21 0.00 1.01 -0.64 -5.01 120.40 114.90 1ie4 s VAL 121 Ca 0.14 -0.99 -0.12 0.00 0.00 0.00 0.00 61.98 61.01 1ie4 s VAL 121 Cb -0.09 -1.37 -0.05 0.00 0.00 0.00 0.00 36.38 34.87 1ie4 s VAL 121 CO 0.06 -0.42 0.21 -0.69 0.00 0.00 0.00 175.10 174.27 1ie4 s VAL 122 N 1.72 5.34 0.07 2.92 1.01 -1.26 -2.57 120.40 127.62 1ie4 s VAL 122 Ca 0.03 0.33 0.02 0.00 0.00 0.00 0.00 61.98 62.37 1ie4 s VAL 122 Cb -0.17 -3.55 -0.03 0.00 0.00 0.00 0.00 36.38 32.62 1ie4 s VAL 122 CO -0.16 0.36 -0.07 -0.94 0.00 0.00 0.00 175.10 174.29 1ie4 s SER 123 N 0.76 0.95 0.06 3.32 1.04 -0.92 -5.02 113.70 113.88 1ie4 s SER 123 Ca 0.11 -0.76 -0.13 0.00 0.48 0.00 0.00 55.95 55.64 1ie4 s SER 123 Cb -0.13 0.07 -0.06 0.00 0.10 0.00 0.00 66.02 66.00 1ie4 s SER 123 CO 0.03 -0.33 0.44 0.20 0.98 0.00 0.00 173.24 174.56 1ie4 s ASN 124 N -2.26 6.78 0.32 7.02 -0.87 -1.26 -1.72 114.94 122.94 1ie4 s ASN 124 Ca -0.00 0.95 0.26 0.00 -1.57 0.00 0.00 52.86 52.50 1ie4 s ASN 124 Cb -0.03 -2.24 0.76 0.00 -0.02 0.00 0.00 41.25 39.72 1ie4 s ASN 124 CO -0.02 0.23 1.74 1.55 -2.57 0.00 0.00 177.10 178.03 1ie4 h PRO 125 N 4.17 0.00 -1.72 -0.60 0.13 -1.94 -3.41 132.00 128.63 1ie4 h PRO 125 Ca -0.50 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.40 1ie4 h PRO 125 Cb 1.21 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 32.05 1ie4 h PRO 125 CO 0.64 0.00 -0.57 -1.14 -0.23 0.00 0.00 178.00 176.70 1ie4 s GLN 126 N -3.22 0.49 0.00 0.86 2.00 -1.26 -5.12 119.66 113.41 1ie4 s GLN 126 Ca 0.08 -0.12 0.00 0.00 -2.00 0.00 0.00 55.36 53.32 1ie4 s GLN 126 Cb 0.09 -0.38 0.00 0.00 0.80 0.00 0.00 33.01 33.53 1ie4 s GLN 126 CO 0.58 -1.08 0.00 -1.71 -0.50 0.00 0.00 175.29 172.58