#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 3.23 -3.59 1.43 4.76 -1.26 -4.90 118.16 117.84 1ie4 n LYS 9 Ca 0.00 -2.88 -0.41 0.00 -2.87 0.00 0.00 58.31 52.15 1ie4 n LYS 9 Cb 0.00 -1.90 -0.10 0.00 -1.84 0.00 0.00 35.03 31.19 1ie4 n LYS 9 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1ie4 h PRO 11 N 8.44 1.17 -5.15 0.00 0.13 -1.90 -3.41 132.00 131.28 1ie4 h PRO 11 Ca -0.24 -0.07 -0.65 0.00 -0.87 0.00 0.00 66.00 64.17 1ie4 h PRO 11 Cb 1.09 -0.26 -0.33 0.00 0.13 0.00 0.00 31.00 31.62 1ie4 h PRO 11 CO 0.76 0.78 -0.86 -1.17 -0.23 0.00 0.00 178.00 177.27 1ie4 s LEU 12 N -10.09 2.00 0.04 1.56 2.96 -1.26 -0.67 118.68 113.22 1ie4 s LEU 12 Ca -0.12 -0.53 0.03 0.00 -0.22 0.00 0.00 54.13 53.29 1ie4 s LEU 12 Cb 0.19 -1.32 -0.02 0.00 0.50 0.00 0.00 46.19 45.54 1ie4 s LEU 12 CO 0.81 0.11 -0.09 -0.04 -1.32 0.00 0.00 176.35 175.82 1ie4 s MET 13 N 0.58 0.61 -0.05 1.98 -1.94 0.11 -4.54 119.30 116.05 1ie4 s MET 13 Ca -0.14 -0.66 0.01 0.00 -1.71 0.00 0.00 55.69 53.19 1ie4 s MET 13 Cb -0.17 -0.49 0.02 0.00 2.01 0.00 0.00 34.83 36.21 1ie4 s MET 13 CO 0.04 0.11 -0.04 0.08 -0.01 0.00 0.00 175.02 175.21 1ie4 s VAL 14 N -1.02 0.50 -0.07 -6.03 1.01 -1.25 -0.47 120.40 113.08 1ie4 s VAL 14 Ca -0.05 -0.08 0.02 0.00 0.00 0.00 0.00 61.98 61.88 1ie4 s VAL 14 Cb -0.08 -0.54 0.01 0.00 0.00 0.00 0.00 36.38 35.77 1ie4 s VAL 14 CO 0.01 0.23 -0.11 -0.75 0.00 0.00 0.00 175.10 174.47 1ie4 s LYS 15 N 1.07 1.62 -0.00 2.72 2.20 0.37 -2.01 119.74 125.71 1ie4 s LYS 15 Ca -0.09 -0.38 0.07 0.00 -0.36 0.00 0.00 55.97 55.21 1ie4 s LYS 15 Cb -0.14 -1.37 -0.02 0.00 -1.51 0.00 0.00 37.83 34.79 1ie4 s LYS 15 CO -0.01 0.00 -0.22 0.08 -0.36 0.00 0.00 175.35 174.84 1ie4 s VAL 16 N 0.74 1.75 0.11 4.02 1.01 0.60 -1.42 120.40 127.21 1ie4 s VAL 16 Ca -0.13 -1.01 0.08 0.00 0.00 0.00 0.00 61.98 60.91 1ie4 s VAL 16 Cb -0.16 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 34.72 1ie4 s VAL 16 CO 0.03 0.43 -0.19 -0.76 0.00 0.00 0.00 175.10 174.61 1ie4 s LEU 17 N -0.68 2.32 -0.26 3.92 1.43 0.13 -1.43 118.68 124.13 1ie4 s LEU 17 Ca 0.09 -0.71 -0.09 0.00 -1.03 0.00 0.00 54.13 52.39 1ie4 s LEU 17 Cb -0.09 -0.81 -0.04 0.00 0.03 0.00 0.00 46.19 45.29 1ie4 s LEU 17 CO -0.00 0.01 0.12 -0.62 0.23 0.00 0.00 176.35 176.09 1ie4 s ASP 18 N -2.02 5.51 0.00 2.29 -1.08 -0.10 -0.61 116.67 120.65 1ie4 s ASP 18 Ca 0.07 -0.11 0.27 0.00 -0.52 0.00 0.00 52.55 52.26 1ie4 s ASP 18 Cb -0.09 -2.00 0.89 0.00 -1.46 0.00 0.00 42.92 40.25 1ie4 s ASP 18 CO 0.04 -0.03 1.68 0.00 0.52 0.00 0.00 175.17 177.38 1ie4 n ALA 19 N 4.89 2.94 -0.04 3.66 0.00 0.12 -1.81 120.51 130.27 1ie4 n ALA 19 Ca -0.15 -0.23 -0.14 0.00 0.00 0.00 0.00 53.44 52.91 1ie4 n ALA 19 Cb 0.52 -1.29 -0.14 0.00 0.00 0.00 0.00 19.45 18.53 1ie4 n ALA 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1ie4 n VAL 20 N -1.46 1.62 0.44 0.00 0.31 -1.26 -4.40 118.33 113.59 1ie4 n VAL 20 Ca 0.07 -0.73 0.09 0.00 -0.01 0.00 0.00 64.34 63.75 1ie4 n VAL 20 Cb 0.33 -1.23 -0.12 0.00 -0.91 0.00 0.00 33.84 31.91 1ie4 n VAL 20 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 1ie4 n ARG 21 N -3.17 0.88 -2.87 5.55 0.63 -1.25 -5.04 116.66 111.38 1ie4 n ARG 21 Ca -0.28 -0.08 -0.08 0.00 -0.92 0.00 0.00 57.85 56.50 1ie4 n ARG 21 Cb 1.06 -1.38 0.04 0.00 0.45 0.00 0.00 32.46 32.63 1ie4 n ARG 21 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1ie4 n GLY 22 N 1.44 -0.89 3.63 5.14 0.00 -0.75 -5.05 105.19 108.71 1ie4 n GLY 22 Ca 0.00 0.40 -0.01 0.00 0.00 0.00 0.00 46.02 46.41 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 -3.14 -0.12 0.57 1.61 1.04 -1.16 -5.03 113.70 107.48 1ie4 s SER 23 Ca 0.24 -0.13 -0.20 0.00 0.48 0.00 0.00 55.95 56.34 1ie4 s SER 23 Cb -0.03 0.22 -0.05 0.00 0.10 0.00 0.00 66.02 66.26 1ie4 s SER 23 CO 0.61 -0.40 1.13 -2.65 0.98 0.00 0.00 173.24 172.91 1ie4 n PRO 24 N -0.36 1.21 -2.83 4.02 -0.02 -1.26 -0.93 135.00 134.82 1ie4 n PRO 24 Ca -0.06 0.45 -0.43 0.00 -2.02 0.00 0.00 63.50 61.45 1ie4 n PRO 24 Cb 0.61 -2.32 -0.03 0.00 -0.02 0.00 0.00 33.50 31.74 1ie4 n PRO 24 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ie4 s ALA 25 N -1.40 3.11 0.47 3.55 0.00 -0.51 -4.57 121.76 122.40 1ie4 s ALA 25 Ca 0.74 -2.02 -0.20 0.00 0.00 0.00 0.00 51.96 50.48 1ie4 s ALA 25 Cb -0.43 -3.97 -0.09 0.00 0.00 0.00 0.00 23.12 18.63 1ie4 s ALA 25 CO 0.48 -2.91 0.99 0.08 0.00 0.00 0.00 175.76 174.40 1ie4 s VAL 26 N 3.97 4.14 -1.45 0.00 1.01 -1.26 -4.17 120.40 122.65 1ie4 s VAL 26 Ca 0.27 1.29 -0.10 0.00 0.00 0.00 0.00 61.98 63.43 1ie4 s VAL 26 Cb -0.13 -3.54 0.05 0.00 0.00 0.00 0.00 36.38 32.77 1ie4 s VAL 26 CO 0.05 -0.33 0.98 0.47 0.00 0.00 0.00 175.10 176.27 1ie4 n ASP 27 N -0.93 -4.42 -4.70 3.32 9.92 -0.33 -4.93 116.55 114.48 1ie4 n ASP 27 Ca 0.08 -0.73 -0.36 0.00 -0.53 0.00 0.00 54.79 53.25 1ie4 n ASP 27 Cb 0.53 -4.18 -0.08 0.00 -0.64 0.00 0.00 41.12 36.75 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 -3.37 5.37 -0.13 2.53 1.01 -1.26 -4.81 120.40 119.74 1ie4 s VAL 28 Ca 0.52 0.26 -0.29 0.00 0.00 0.00 0.00 61.98 62.46 1ie4 s VAL 28 Cb -0.25 -3.52 -0.01 0.00 0.00 0.00 0.00 36.38 32.60 1ie4 s VAL 28 CO 0.80 0.39 1.08 0.00 0.00 0.00 0.00 175.10 177.37 1ie4 s ALA 29 N 0.68 3.51 -0.06 5.51 0.00 -1.26 -0.98 121.76 129.16 1ie4 s ALA 29 Ca 0.09 0.39 0.04 0.00 0.00 0.00 0.00 51.96 52.48 1ie4 s ALA 29 Cb -0.12 -3.50 -0.02 0.00 0.00 0.00 0.00 23.12 19.48 1ie4 s ALA 29 CO 0.02 -0.80 -0.19 0.08 0.00 0.00 0.00 175.76 174.86 1ie4 s VAL 30 N 2.48 2.56 -0.14 0.00 1.01 0.14 -1.55 120.40 124.90 1ie4 s VAL 30 Ca 0.49 -0.89 -0.02 0.00 0.00 0.00 0.00 61.98 61.57 1ie4 s VAL 30 Cb -0.19 -1.98 0.04 0.00 0.00 0.00 0.00 36.38 34.25 1ie4 s VAL 30 CO 0.16 0.57 0.02 -0.54 0.00 0.00 0.00 175.10 175.31 1ie4 s LYS 31 N -0.29 0.61 -0.18 2.72 1.02 -0.84 -1.03 119.74 121.74 1ie4 s LYS 31 Ca 0.01 -0.16 -0.13 0.00 0.02 0.00 0.00 55.97 55.72 1ie4 s LYS 31 Cb -0.13 -1.57 -0.05 0.00 -0.52 0.00 0.00 37.83 35.57 1ie4 s LYS 31 CO 0.03 -0.48 0.26 0.08 -0.92 0.00 0.00 175.35 174.31 1ie4 s VAL 32 N 1.92 5.32 0.34 3.17 1.01 0.18 -1.87 120.40 130.47 1ie4 s VAL 32 Ca 0.02 0.45 0.09 0.00 0.00 0.00 0.00 61.98 62.54 1ie4 s VAL 32 Cb -0.15 -3.59 -0.05 0.00 0.00 0.00 0.00 36.38 32.59 1ie4 s VAL 32 CO -0.07 0.38 0.08 -0.36 0.00 0.00 0.00 175.10 175.13 1ie4 s PHE 33 N 0.61 2.64 -0.03 5.22 0.08 0.23 -0.26 117.98 126.47 1ie4 s PHE 33 Ca 0.14 -0.40 -0.01 0.00 0.12 0.00 0.00 56.93 56.78 1ie4 s PHE 33 Cb -0.13 -1.55 0.03 0.00 -0.57 0.00 0.00 43.02 40.80 1ie4 s PHE 33 CO 0.03 0.41 0.04 0.21 -0.10 0.00 0.00 175.22 175.81 1ie4 s LYS 34 N -3.78 -0.01 0.04 0.44 2.20 -0.33 -1.49 119.74 116.80 1ie4 s LYS 34 Ca 0.36 0.25 -0.33 0.00 -0.36 0.00 0.00 55.97 55.89 1ie4 s LYS 34 Cb -0.02 -0.38 -0.12 0.00 -1.51 0.00 0.00 37.83 35.80 1ie4 s LYS 34 CO 0.21 -0.23 1.79 1.17 -0.36 0.00 0.00 175.35 177.93 1ie4 n LYS 35 N 4.61 2.36 -2.44 4.03 3.00 -0.57 -1.66 118.16 127.50 1ie4 n LYS 35 Ca -0.18 0.86 -0.25 0.00 -0.00 0.00 0.00 58.31 58.74 1ie4 n LYS 35 Cb 0.50 -2.70 0.04 0.00 0.00 0.00 0.00 35.03 32.87 1ie4 n LYS 35 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.40 177.32 1ie4 s THR 36 N 2.86 2.97 0.30 3.15 -1.32 0.37 -4.74 115.64 119.23 1ie4 s THR 36 Ca 0.86 -0.29 0.05 0.00 -1.21 0.00 0.00 61.69 61.10 1ie4 s THR 36 Cb -0.62 -3.19 0.29 0.00 -1.51 0.00 0.00 72.50 67.47 1ie4 s THR 36 CO 0.44 -0.18 1.76 0.00 -2.21 0.00 0.00 174.62 174.43 1ie4 h ALA 37 N -0.22 1.62 -0.27 11.08 0.00 -1.92 -0.47 119.26 129.08 1ie4 h ALA 37 Ca -0.44 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1ie4 h ALA 37 Cb 1.29 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1ie4 h ALA 37 CO 0.58 -0.09 0.00 -0.40 0.00 0.00 0.00 179.25 179.34 1ie4 n ASP 38 N -4.81 2.57 0.00 0.00 5.68 -1.26 -4.90 116.55 113.83 1ie4 n ASP 38 Ca 0.23 -2.26 0.00 0.00 -0.50 0.00 0.00 54.79 52.26 1ie4 n ASP 38 Cb 0.58 -0.45 0.00 0.00 -1.14 0.00 0.00 41.12 40.11 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 0.52 0.85 3.96 6.12 0.00 -0.18 -5.06 105.19 111.41 1ie4 n GLY 39 Ca 0.11 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.93 5.85 -0.27 1.61 0.15 -1.26 -4.75 113.70 112.11 1ie4 s SER 40 Ca 0.00 0.13 -0.16 0.00 0.70 0.00 0.00 55.95 56.62 1ie4 s SER 40 Cb 0.00 -1.42 -0.03 0.00 -1.71 0.00 0.00 66.02 62.86 1ie4 s SER 40 CO 0.00 -0.64 0.43 0.26 1.20 0.00 0.00 173.24 174.49 1ie4 s TRP 41 N -2.45 3.25 -0.09 3.44 0.52 -1.26 0.14 118.94 122.49 1ie4 s TRP 41 Ca 0.48 0.46 -0.00 0.00 0.02 0.00 0.00 56.10 57.05 1ie4 s TRP 41 Cb -0.10 -2.65 -0.03 0.00 -1.15 0.00 0.00 33.47 29.55 1ie4 s TRP 41 CO 0.36 -0.27 -0.05 -2.00 0.02 0.00 0.00 176.95 175.00 1ie4 s GLU 42 N 2.17 2.95 0.44 4.98 2.12 -0.66 -4.91 118.70 125.78 1ie4 s GLU 42 Ca 0.17 -0.52 -0.24 0.00 0.36 0.00 0.00 54.97 54.73 1ie4 s GLU 42 Cb -0.16 -2.68 -0.10 0.00 0.26 0.00 0.00 34.13 31.46 1ie4 s GLU 42 CO 0.10 0.59 1.16 -2.30 -0.54 0.00 0.00 175.26 174.27 1ie4 n PRO 43 N 2.45 1.63 0.02 4.30 -0.02 -1.26 -1.19 135.00 140.93 1ie4 n PRO 43 Ca -0.18 0.59 0.00 0.00 -2.02 0.00 0.00 63.50 61.89 1ie4 n PRO 43 Cb 0.53 -2.25 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 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 -0.44 -0.19 -3.59 6.00 7.35 0.64 -4.74 117.46 122.49 1ie4 n PHE 44 Ca 0.08 0.03 -0.14 0.00 -0.76 0.00 0.00 57.45 56.67 1ie4 n PHE 44 Cb 0.40 0.18 -0.06 0.00 0.35 0.00 0.00 39.48 40.35 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 -2.00 -1.31 0.02 3.13 0.00 -0.90 -4.99 121.76 115.71 1ie4 s ALA 45 Ca 0.00 0.63 -0.11 0.00 0.00 0.00 0.00 51.96 52.48 1ie4 s ALA 45 Cb 0.00 0.33 0.01 0.00 0.00 0.00 0.00 23.12 23.46 1ie4 s ALA 45 CO 0.00 -0.48 0.22 -1.12 0.00 0.00 0.00 175.76 174.39 1ie4 s SER 46 N -1.87 -0.03 0.00 0.00 0.01 -1.26 0.48 113.70 111.03 1ie4 s SER 46 Ca -0.06 -0.23 0.00 0.00 1.31 0.00 0.00 55.95 56.97 1ie4 s SER 46 Cb -0.01 0.29 0.00 0.00 0.21 0.00 0.00 66.02 66.51 1ie4 s SER 46 CO -0.00 -0.51 0.00 0.61 0.41 0.00 0.00 173.24 173.74 1ie4 n GLY 47 N 0.92 0.36 3.14 3.44 0.00 -0.20 -5.00 105.19 107.84 1ie4 n GLY 47 Ca -0.20 -0.96 -0.24 0.00 0.00 0.00 0.00 46.02 44.63 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 1.30 0.10 1.61 -2.85 -1.26 0.25 119.74 116.90 1ie4 s LYS 48 Ca 0.00 -0.56 -0.36 0.00 -1.00 0.00 0.00 55.97 54.05 1ie4 s LYS 48 Cb 0.00 -1.25 -0.16 0.00 -2.06 0.00 0.00 37.83 34.36 1ie4 s LYS 48 CO 0.00 0.33 1.42 0.25 0.10 0.00 0.00 175.35 177.45 1ie4 n THR 49 N 2.72 0.01 -0.71 3.79 -2.24 -0.15 -4.81 114.28 112.88 1ie4 n THR 49 Ca -0.15 -0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.63 1ie4 n THR 49 Cb 0.54 -1.05 0.00 0.00 -2.10 0.00 0.00 70.33 67.73 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 2.84 -0.05 0.06 6.98 0.00 -1.00 -1.18 120.51 128.16 1ie4 n ALA 50 Ca 0.18 -0.03 0.12 0.00 0.00 0.00 0.00 53.44 53.71 1ie4 n ALA 50 Cb 0.22 -0.00 0.58 0.00 0.00 0.00 0.00 19.45 20.25 1ie4 n ALA 50 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1ie4 h GLU 51 N 0.00 0.19 -0.04 0.00 4.57 -1.94 0.16 114.58 117.52 1ie4 h GLU 51 Ca -0.01 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 1ie4 h GLU 51 Cb 0.02 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.57 1ie4 h GLU 51 CO 0.00 0.12 0.00 -1.13 -1.18 0.00 0.00 179.01 176.83 1ie4 n SER 52 N -4.47 0.38 -2.69 1.04 3.41 -1.26 -4.74 113.62 105.28 1ie4 n SER 52 Ca 0.05 -1.48 -0.19 0.00 -0.26 0.00 0.00 58.87 56.98 1ie4 n SER 52 Cb 0.30 -0.02 0.04 0.00 -0.26 0.00 0.00 64.21 64.27 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 0.87 -0.33 3.26 5.00 0.00 0.55 -4.82 105.19 109.71 1ie4 n GLY 53 Ca 0.14 0.01 -0.09 0.00 0.00 0.00 0.00 46.02 46.09 1ie4 n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1ie4 s GLU 54 N -5.63 0.96 -0.15 1.61 -1.05 -1.26 -0.29 118.70 112.88 1ie4 s GLU 54 Ca 0.30 -1.02 0.01 0.00 -0.15 0.00 0.00 54.97 54.12 1ie4 s GLU 54 Cb -0.13 0.36 0.02 0.00 -0.44 0.00 0.00 34.13 33.93 1ie4 s GLU 54 CO 0.38 -0.33 -0.19 -0.51 0.95 0.00 0.00 175.26 175.56 1ie4 s LEU 55 N -2.90 1.97 -0.23 1.83 1.43 -0.85 -2.36 118.68 117.58 1ie4 s LEU 55 Ca 0.09 -0.57 -0.02 0.00 -1.03 0.00 0.00 54.13 52.59 1ie4 s LEU 55 Cb 0.04 -1.35 -0.13 0.00 0.03 0.00 0.00 46.19 44.78 1ie4 s LEU 55 CO -0.07 0.01 -0.23 1.41 0.23 0.00 0.00 176.35 177.70 1ie4 n HIS 56 N 4.46 0.00 0.87 0.29 8.25 -1.26 -3.76 115.22 124.07 1ie4 n HIS 56 Ca -0.20 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.26 1ie4 n HIS 56 Cb 0.51 -0.85 0.00 0.00 1.12 0.00 0.00 29.99 30.77 1ie4 n HIS 56 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1ie4 n GLY 57 N 2.17 1.59 0.45 -1.41 0.00 -1.26 -4.43 105.19 102.30 1ie4 n GLY 57 Ca -0.41 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.43 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 0.75 -1.08 0.00 0.99 3.38 -1.80 -3.48 115.31 114.07 1ie4 h LEU 58 Ca 0.00 0.07 -0.13 0.00 0.09 0.00 0.00 57.88 57.91 1ie4 h LEU 58 Cb 0.71 0.33 -0.03 0.00 0.09 0.00 0.00 40.66 41.76 1ie4 h LEU 58 CO 0.00 -0.64 -0.02 1.07 0.09 0.00 0.00 178.44 178.94 1ie4 n THR 59 N -5.55 0.00 -4.37 0.22 5.66 -1.26 -4.81 114.28 104.17 1ie4 n THR 59 Ca -0.13 -0.93 -0.23 0.00 -3.05 0.00 0.00 64.05 59.71 1ie4 n THR 59 Cb 0.44 0.63 -0.11 0.00 -1.55 0.00 0.00 70.33 69.74 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 -2.61 2.00 -0.12 1.09 -4.23 -1.26 -4.46 115.64 106.05 1ie4 s THR 60 Ca 0.15 -2.04 0.15 0.00 -1.18 0.00 0.00 61.69 58.77 1ie4 s THR 60 Cb -0.01 -1.98 0.15 0.00 1.34 0.00 0.00 72.50 72.00 1ie4 s THR 60 CO 0.11 -0.32 1.39 0.47 -0.54 0.00 0.00 174.62 175.72 1ie4 n ASP 61 N 0.09 0.39 -0.11 3.99 8.00 -1.26 -0.82 116.55 126.83 1ie4 n ASP 61 Ca -0.11 0.61 -0.14 0.00 0.71 0.00 0.00 54.79 55.85 1ie4 n ASP 61 Cb 0.58 -0.60 -0.11 0.00 -0.02 0.00 0.00 41.12 40.96 1ie4 n ASP 61 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1ie4 n GLU 62 N -2.06 0.69 0.09 -1.24 0.28 -1.26 -4.50 120.64 112.63 1ie4 n GLU 62 Ca -0.01 0.10 -0.08 0.00 -0.16 0.00 0.00 57.16 57.01 1ie4 n GLU 62 Cb 0.21 -1.46 -0.04 0.00 1.43 0.00 0.00 31.44 31.58 1ie4 n GLU 62 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 177.13 176.75 1ie4 h LYS 63 N 0.00 0.13 -5.85 3.44 3.64 -1.84 -3.39 116.57 112.71 1ie4 h LYS 63 Ca -0.51 -0.16 -0.66 0.00 -1.27 0.00 0.00 60.65 58.05 1ie4 h LYS 63 Cb 1.87 0.05 -0.10 0.00 -0.41 0.00 0.00 32.23 33.65 1ie4 h LYS 63 CO -0.05 0.96 1.85 0.12 -2.27 0.00 0.00 179.45 180.06 1ie4 s PHE 64 N -3.05 2.75 0.67 1.91 5.36 -0.00 -4.96 117.98 120.67 1ie4 s PHE 64 Ca -0.02 -1.37 0.05 0.00 -0.96 0.00 0.00 56.93 54.63 1ie4 s PHE 64 Cb 0.10 -4.69 0.12 0.00 -0.34 0.00 0.00 43.02 38.21 1ie4 s PHE 64 CO 0.83 -1.82 0.92 0.25 -1.46 0.00 0.00 175.22 173.94 1ie4 n THR 65 N 6.43 0.00 -2.07 0.12 -2.24 -1.26 -4.87 114.28 110.39 1ie4 n THR 65 Ca 0.42 -1.80 -0.37 0.00 -2.27 0.00 0.00 64.05 60.02 1ie4 n THR 65 Cb 0.48 -0.69 0.02 0.00 -2.10 0.00 0.00 70.33 68.03 1ie4 n THR 65 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 1ie4 s GLU 66 N -4.94 3.37 0.00 -0.78 -1.05 -1.26 -4.83 118.70 109.21 1ie4 s GLU 66 Ca 0.65 1.91 0.00 0.00 -0.15 0.00 0.00 54.97 57.38 1ie4 s GLU 66 Cb -0.04 -2.23 0.00 0.00 -0.44 0.00 0.00 34.13 31.42 1ie4 s GLU 66 CO 0.42 -0.91 0.00 0.41 0.95 0.00 0.00 175.26 176.14 1ie4 n GLY 67 N 0.52 -1.13 3.45 -3.83 0.00 -1.17 -5.01 105.19 98.03 1ie4 n GLY 67 Ca 0.10 -1.56 -0.41 0.00 0.00 0.00 0.00 46.02 44.15 1ie4 n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ie4 s VAL 68 N -1.84 4.93 0.23 1.61 0.11 -1.26 0.33 120.40 124.51 1ie4 s VAL 68 Ca 0.00 -0.54 0.01 0.00 -2.93 0.00 0.00 61.98 58.53 1ie4 s VAL 68 Cb 0.00 -3.63 -0.04 0.00 -1.53 0.00 0.00 36.38 31.18 1ie4 s VAL 68 CO 0.00 -0.12 0.40 -0.31 -3.33 0.00 0.00 175.10 171.74 1ie4 s TYR 69 N 1.64 3.48 -0.12 1.54 1.51 0.70 -1.51 117.35 124.60 1ie4 s TYR 69 Ca 0.04 0.22 0.00 0.00 -1.01 0.00 0.00 57.07 56.33 1ie4 s TYR 69 Cb -0.18 -1.77 0.02 0.00 -0.11 0.00 0.00 41.96 39.92 1ie4 s TYR 69 CO 0.08 0.36 -0.10 0.50 -1.11 0.00 0.00 175.55 175.28 1ie4 s ARG 70 N -3.68 1.79 -0.15 -0.62 3.52 -0.56 -1.18 118.95 118.07 1ie4 s ARG 70 Ca 0.37 -0.36 -0.04 0.00 -0.13 0.00 0.00 55.73 55.57 1ie4 s ARG 70 Cb -0.10 -1.73 -0.03 0.00 -1.56 0.00 0.00 34.95 31.52 1ie4 s ARG 70 CO 0.30 -0.23 -0.03 0.08 -0.81 0.00 0.00 175.30 174.61 1ie4 s VAL 71 N 1.55 3.96 -0.13 7.11 1.01 0.72 0.75 120.40 135.37 1ie4 s VAL 71 Ca 0.03 -0.34 -0.01 0.00 0.00 0.00 0.00 61.98 61.67 1ie4 s VAL 71 Cb -0.13 -2.73 0.03 0.00 0.00 0.00 0.00 36.38 33.55 1ie4 s VAL 71 CO -0.08 0.50 -0.05 -0.70 0.00 0.00 0.00 175.10 174.77 1ie4 s GLU 72 N 0.24 1.31 -0.18 2.72 2.12 -0.78 0.30 118.70 124.43 1ie4 s GLU 72 Ca -0.02 -0.29 -0.11 0.00 0.36 0.00 0.00 54.97 54.91 1ie4 s GLU 72 Cb -0.14 -1.66 -0.05 0.00 0.26 0.00 0.00 34.13 32.55 1ie4 s GLU 72 CO 0.03 -0.34 0.17 -0.51 -0.54 0.00 0.00 175.26 174.06 1ie4 s LEU 73 N 1.73 4.23 -1.22 2.70 1.43 0.10 -1.99 118.68 125.67 1ie4 s LEU 73 Ca 0.03 0.31 -0.13 0.00 -1.03 0.00 0.00 54.13 53.32 1ie4 s LEU 73 Cb -0.14 -2.16 0.18 0.00 0.03 0.00 0.00 46.19 44.10 1ie4 s LEU 73 CO -0.08 0.18 1.47 -0.67 0.23 0.00 0.00 176.35 177.48 1ie4 n ASP 74 N 3.43 5.23 -0.06 2.29 -0.08 -0.60 -1.37 116.55 125.40 1ie4 n ASP 74 Ca -0.15 -2.99 -0.14 0.00 -1.51 0.00 0.00 54.79 49.99 1ie4 n ASP 74 Cb 0.52 -1.55 -0.02 0.00 2.34 0.00 0.00 41.12 42.40 1ie4 n ASP 74 CO 0.00 0.00 0.00 0.71 0.12 0.00 0.00 177.20 178.03 1ie4 h THR 75 N 4.52 1.28 -0.52 5.18 1.35 -1.89 -3.12 112.91 119.72 1ie4 h THR 75 Ca 0.32 -1.77 0.10 0.00 -0.55 0.00 0.00 66.41 64.51 1ie4 h THR 75 Cb 0.85 1.69 -0.09 0.00 -1.73 0.00 0.00 68.15 68.87 1ie4 h THR 75 CO 1.27 0.57 -0.07 0.50 -0.25 0.00 0.00 175.52 177.54 1ie4 h LYS 76 N 0.61 0.04 -0.09 4.72 3.64 -1.74 0.12 116.57 123.87 1ie4 h LYS 76 Ca 0.01 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.30 1ie4 h LYS 76 Cb 1.17 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.97 1ie4 h LYS 76 CO 0.12 0.03 -0.32 0.77 -2.27 0.00 0.00 179.45 177.78 1ie4 h SER 77 N 0.05 0.17 -0.10 4.20 0.02 -1.87 -1.57 113.55 114.45 1ie4 h SER 77 Ca 0.26 -0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 61.14 1ie4 h SER 77 Cb 0.40 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 62.89 1ie4 h SER 77 CO -0.49 0.49 0.04 0.22 -1.14 0.00 0.00 176.83 175.95 1ie4 h TYR 78 N 0.15 0.15 -0.34 3.45 3.20 -0.76 -2.67 116.97 120.15 1ie4 h TYR 78 Ca 0.02 -0.01 -0.13 0.00 3.14 0.00 0.00 58.73 61.75 1ie4 h TYR 78 Cb 0.65 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.87 1ie4 h TYR 78 CO 0.01 0.26 -0.28 -1.49 -1.64 0.00 0.00 178.16 175.01 1ie4 h TRP 79 N 0.00 0.93 -0.52 -3.82 -0.00 -1.00 -3.27 115.95 108.27 1ie4 h TRP 79 Ca 0.03 -0.27 0.02 0.00 -0.00 0.00 0.00 58.89 58.68 1ie4 h TRP 79 Cb 0.17 -0.20 -0.03 0.00 -0.00 0.00 0.00 29.16 29.09 1ie4 h TRP 79 CO -0.02 1.03 0.32 0.87 -0.00 0.00 0.00 178.44 180.64 1ie4 h LYS 80 N 0.56 0.61 -0.00 0.49 1.57 -0.94 -1.45 116.57 117.41 1ie4 h LYS 80 Ca 0.06 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1ie4 h LYS 80 Cb 0.85 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.02 1ie4 h LYS 80 CO 0.07 0.40 0.00 0.00 -0.57 0.00 0.00 179.45 179.36 1ie4 n ALA 81 N -2.28 1.62 -0.36 3.86 0.00 -1.01 0.31 120.51 122.65 1ie4 n ALA 81 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1ie4 n ALA 81 Cb 0.07 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1ie4 n ALA 81 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1ie4 n LEU 82 N -0.48 0.70 0.00 0.00 4.32 -0.60 -4.98 117.00 115.96 1ie4 n LEU 82 Ca 0.00 -0.70 0.00 0.00 -0.02 0.00 0.00 56.01 55.29 1ie4 n LEU 82 Cb 0.00 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 1ie4 n LEU 82 CO 0.00 0.18 0.00 0.61 -1.22 0.00 0.00 177.39 176.96 1ie4 n GLY 83 N -0.03 1.60 3.69 -0.72 0.00 0.15 -5.02 105.19 104.86 1ie4 n GLY 83 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.77 5.14 -0.42 -0.61 1.01 -0.87 -4.97 121.20 117.70 1ie4 s ILE 84 Ca 0.00 0.98 -0.19 0.00 0.00 0.00 0.00 60.65 61.44 1ie4 s ILE 84 Cb 0.00 -3.84 0.02 0.00 0.01 0.00 0.00 42.46 38.65 1ie4 s ILE 84 CO 0.00 0.24 0.55 -0.55 0.00 0.00 0.00 174.94 175.18 1ie4 s SER 85 N 0.91 6.27 0.85 3.58 0.15 -1.26 -2.44 113.70 121.77 1ie4 s SER 85 Ca 0.26 -0.44 -0.12 0.00 0.70 0.00 0.00 55.95 56.35 1ie4 s SER 85 Cb -0.15 -2.28 0.14 0.00 -1.71 0.00 0.00 66.02 62.02 1ie4 s SER 85 CO 0.10 -0.67 1.20 -2.16 1.20 0.00 0.00 173.24 172.91 1ie4 s PRO 86 N 2.51 1.33 -0.09 5.44 0.04 -1.26 -4.99 135.00 137.98 1ie4 s PRO 86 Ca 0.18 -0.34 -0.05 0.00 0.04 0.00 0.00 61.00 60.83 1ie4 s PRO 86 Cb -0.15 -1.98 -0.02 0.00 0.04 0.00 0.00 34.50 32.39 1ie4 s PRO 86 CO 0.16 -1.91 -0.10 0.35 0.04 0.00 0.00 177.00 175.54 1ie4 h PHE 87 N -1.20 0.00 -3.85 0.56 3.57 -1.80 -3.48 116.94 110.74 1ie4 h PHE 87 Ca -0.44 0.00 -0.52 0.00 3.53 0.00 0.00 57.97 60.54 1ie4 h PHE 87 Cb 1.27 0.00 0.06 0.00 2.79 0.00 0.00 35.95 40.07 1ie4 h PHE 87 CO -0.44 0.00 0.61 -1.01 -2.23 0.00 0.00 178.31 175.23 1ie4 s HIS 88 N -1.76 3.15 0.31 0.41 0.09 -1.26 -4.94 115.29 111.28 1ie4 s HIS 88 Ca -0.08 1.46 0.04 0.00 -0.00 0.00 0.00 55.06 56.48 1ie4 s HIS 88 Cb 0.01 -3.61 0.50 0.00 -0.00 0.00 0.00 32.58 29.48 1ie4 s HIS 88 CO 0.12 -1.62 1.79 1.49 -0.00 0.00 0.00 174.74 176.51 1ie4 h GLU 89 N 3.51 0.47 -1.63 1.40 4.57 -1.99 -3.37 114.58 117.54 1ie4 h GLU 89 Ca -0.48 -0.15 0.36 0.00 -1.18 0.00 0.00 59.36 57.91 1ie4 h GLU 89 Cb 1.22 -0.05 -0.10 0.00 -0.16 0.00 0.00 28.75 29.67 1ie4 h GLU 89 CO 0.66 0.62 0.92 1.52 -1.18 0.00 0.00 179.01 181.56 1ie4 s TYR 90 N -4.66 -0.00 -0.24 0.92 -0.85 -1.26 -3.81 117.35 107.44 1ie4 s TYR 90 Ca -0.07 -0.06 0.02 0.00 -0.52 0.00 0.00 57.07 56.43 1ie4 s TYR 90 Cb 0.14 0.53 0.04 0.00 0.38 0.00 0.00 41.96 43.06 1ie4 s TYR 90 CO 0.78 -0.17 -0.13 0.00 -1.52 0.00 0.00 175.55 174.51 1ie4 s ALA 91 N -2.13 2.52 -0.03 9.51 0.00 -0.47 -4.91 121.76 126.25 1ie4 s ALA 91 Ca 0.22 -1.57 0.00 0.00 0.00 0.00 0.00 51.96 50.61 1ie4 s ALA 91 Cb 0.03 -1.49 -0.04 0.00 0.00 0.00 0.00 23.12 21.62 1ie4 s ALA 91 CO -0.03 -0.90 0.02 -2.00 0.00 0.00 0.00 175.76 172.84 1ie4 s GLU 92 N 1.19 2.90 -0.18 0.00 2.12 -1.26 0.01 118.70 123.48 1ie4 s GLU 92 Ca -0.04 -0.53 -0.03 0.00 0.36 0.00 0.00 54.97 54.74 1ie4 s GLU 92 Cb -0.18 -2.75 0.06 0.00 0.26 0.00 0.00 34.13 31.53 1ie4 s GLU 92 CO -0.07 0.65 0.04 0.08 -0.54 0.00 0.00 175.26 175.42 1ie4 s VAL 93 N -1.05 0.44 -0.15 3.70 1.01 0.15 -5.00 120.40 119.50 1ie4 s VAL 93 Ca 0.18 -0.45 -0.02 0.00 0.00 0.00 0.00 61.98 61.69 1ie4 s VAL 93 Cb -0.12 -0.94 -0.02 0.00 0.00 0.00 0.00 36.38 35.31 1ie4 s VAL 93 CO 0.09 -0.18 -0.08 -0.69 0.00 0.00 0.00 175.10 174.24 1ie4 s VAL 94 N 1.90 3.48 0.11 2.92 1.01 -1.26 -0.20 120.40 128.36 1ie4 s VAL 94 Ca -0.00 -0.50 -0.13 0.00 0.00 0.00 0.00 61.98 61.35 1ie4 s VAL 94 Cb -0.17 -2.51 0.02 0.00 0.00 0.00 0.00 36.38 33.72 1ie4 s VAL 94 CO -0.08 0.50 0.30 0.72 0.00 0.00 0.00 175.10 176.54 1ie4 s PHE 95 N 0.48 -0.04 -0.12 5.22 -0.12 -0.32 -5.01 117.98 118.08 1ie4 s PHE 95 Ca -0.06 -0.33 -0.18 0.00 -0.05 0.00 0.00 56.93 56.31 1ie4 s PHE 95 Cb -0.15 0.11 -0.04 0.00 -0.63 0.00 0.00 43.02 42.31 1ie4 s PHE 95 CO 0.03 -0.63 0.45 0.99 -0.05 0.00 0.00 175.22 176.02 1ie4 s THR 96 N -3.82 5.19 0.21 -4.49 2.01 -1.26 -0.21 115.64 113.28 1ie4 s THR 96 Ca 0.04 0.91 0.09 0.00 0.31 0.00 0.00 61.69 63.03 1ie4 s THR 96 Cb 0.03 -3.79 -0.04 0.00 0.01 0.00 0.00 72.50 68.71 1ie4 s THR 96 CO -0.11 0.34 -0.03 0.00 -0.69 0.00 0.00 174.62 174.13 1ie4 s ALA 97 N 0.53 3.11 -1.53 7.40 0.00 0.15 -4.76 121.76 126.67 1ie4 s ALA 97 Ca 0.25 -1.52 -0.07 0.00 0.00 0.00 0.00 51.96 50.62 1ie4 s ALA 97 Cb -0.15 -0.82 0.06 0.00 0.00 0.00 0.00 23.12 22.21 1ie4 s ALA 97 CO 0.10 0.39 0.53 0.09 0.00 0.00 0.00 175.76 176.86 1ie4 n ASN 98 N -0.40 -1.37 -0.03 0.00 3.02 -1.26 -3.03 115.26 112.19 1ie4 n ASN 98 Ca -0.09 -1.03 0.12 0.00 -0.03 0.00 0.00 54.58 53.56 1ie4 n ASN 98 Cb 0.57 -2.84 0.26 0.00 -0.61 0.00 0.00 39.78 37.16 1ie4 n ASN 98 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 1ie4 n ASP 99 N -2.86 0.58 -2.71 6.41 5.68 -1.26 -4.14 116.55 118.26 1ie4 n ASP 99 Ca -0.17 -0.35 -0.19 0.00 -0.50 0.00 0.00 54.79 53.59 1ie4 n ASP 99 Cb 0.61 0.25 0.00 0.00 -1.14 0.00 0.00 41.12 40.84 1ie4 n ASP 99 CO 0.00 0.00 0.00 -1.20 -1.33 0.00 0.00 177.20 174.67 1ie4 n SER 100 N -1.38 2.85 0.00 -1.12 7.64 -1.26 -5.11 113.62 115.24 1ie4 n SER 100 Ca 0.06 -3.22 0.00 0.00 1.01 0.00 0.00 58.87 56.72 1ie4 n SER 100 Cb 0.34 -0.52 0.00 0.00 -1.01 0.00 0.00 64.21 63.01 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 -0.18 -2.34 3.41 0.23 0.00 -1.26 -4.74 105.19 100.32 1ie4 n GLY 101 Ca 0.24 -1.59 -0.44 0.00 0.00 0.00 0.00 46.02 44.24 1ie4 n GLY 101 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1ie4 s HIS 102 N -0.50 2.86 0.41 1.61 2.46 -1.26 -4.46 115.29 116.40 1ie4 s HIS 102 Ca 0.00 -0.74 0.07 0.00 0.47 0.00 0.00 55.06 54.86 1ie4 s HIS 102 Cb 0.00 -4.11 -0.07 0.00 -0.13 0.00 0.00 32.58 28.27 1ie4 s HIS 102 CO 0.00 -1.44 0.05 -0.98 -2.47 0.00 0.00 174.74 169.91 1ie4 s ARG 103 N 3.30 2.03 0.21 2.88 1.70 -1.26 -4.70 118.95 123.11 1ie4 s ARG 103 Ca 0.17 -2.05 -0.15 0.00 -0.47 0.00 0.00 55.73 53.23 1ie4 s ARG 103 Cb -0.21 -1.72 -0.08 0.00 -0.57 0.00 0.00 34.95 32.37 1ie4 s ARG 103 CO 0.09 -0.07 0.64 -1.01 -1.08 0.00 0.00 175.30 173.86 1ie4 s HIS 104 N -2.68 3.55 -0.07 5.89 3.76 -1.14 -4.94 115.29 119.66 1ie4 s HIS 104 Ca 0.36 1.17 0.02 0.00 -0.15 0.00 0.00 55.06 56.46 1ie4 s HIS 104 Cb 0.08 -2.46 0.02 0.00 1.11 0.00 0.00 32.58 31.33 1ie4 s HIS 104 CO 0.19 0.32 -0.11 0.71 -0.85 0.00 0.00 174.74 175.00 1ie4 s TYR 105 N -1.63 1.35 -0.12 1.40 1.51 0.16 -2.06 117.35 117.97 1ie4 s TYR 105 Ca 0.44 -0.50 0.00 0.00 -1.01 0.00 0.00 57.07 56.00 1ie4 s TYR 105 Cb -0.14 -1.02 0.02 0.00 -0.11 0.00 0.00 41.96 40.71 1ie4 s TYR 105 CO 0.20 -0.28 -0.10 0.99 -1.11 0.00 0.00 175.55 175.25 1ie4 s THR 106 N 0.78 1.19 -0.26 -0.71 2.01 -0.49 -0.71 115.64 117.45 1ie4 s THR 106 Ca -0.13 -0.40 -0.06 0.00 0.31 0.00 0.00 61.69 61.42 1ie4 s THR 106 Cb -0.15 -1.16 -0.00 0.00 0.01 0.00 0.00 72.50 71.19 1ie4 s THR 106 CO 0.02 0.39 0.03 -0.63 -0.69 0.00 0.00 174.62 173.75 1ie4 s ILE 107 N 1.53 3.77 0.14 1.82 1.01 0.39 -0.88 121.20 128.98 1ie4 s ILE 107 Ca 0.03 -0.56 0.06 0.00 0.00 0.00 0.00 60.65 60.18 1ie4 s ILE 107 Cb -0.13 -2.84 -0.04 0.00 0.01 0.00 0.00 42.46 39.46 1ie4 s ILE 107 CO -0.07 0.24 0.04 0.00 0.00 0.00 0.00 174.94 175.15 1ie4 s ALA 108 N 1.50 3.35 -0.14 9.38 0.00 -0.66 -0.48 121.76 134.72 1ie4 s ALA 108 Ca 0.04 -1.22 -0.07 0.00 0.00 0.00 0.00 51.96 50.71 1ie4 s ALA 108 Cb -0.16 -1.19 0.06 0.00 0.00 0.00 0.00 23.12 21.83 1ie4 s ALA 108 CO 0.00 0.58 0.32 0.00 0.00 0.00 0.00 175.76 176.66 1ie4 s ALA 109 N -1.57 -0.78 -0.43 0.00 0.00 -0.51 -2.32 121.76 116.16 1ie4 s ALA 109 Ca 0.28 1.22 -0.07 0.00 0.00 0.00 0.00 51.96 53.40 1ie4 s ALA 109 Cb -0.10 -0.82 0.10 0.00 0.00 0.00 0.00 23.12 22.30 1ie4 s ALA 109 CO 0.20 -0.30 0.26 -1.17 0.00 0.00 0.00 175.76 174.75 1ie4 s LEU 110 N 1.51 5.33 0.21 0.00 2.96 -0.05 -0.69 118.68 127.95 1ie4 s LEU 110 Ca -0.08 -1.84 -0.19 0.00 -0.22 0.00 0.00 54.13 51.81 1ie4 s LEU 110 Cb -0.10 -1.93 -0.08 0.00 0.50 0.00 0.00 46.19 44.58 1ie4 s LEU 110 CO -0.10 -0.59 0.70 -0.76 -1.32 0.00 0.00 176.35 174.28 1ie4 s LEU 111 N 1.29 4.34 0.07 -0.68 1.43 0.22 -2.32 118.68 123.03 1ie4 s LEU 111 Ca 0.05 1.37 -0.11 0.00 -1.03 0.00 0.00 54.13 54.41 1ie4 s LEU 111 Cb -0.24 -3.56 0.01 0.00 0.03 0.00 0.00 46.19 42.44 1ie4 s LEU 111 CO -0.01 0.04 0.26 -0.44 0.23 0.00 0.00 176.35 176.42 1ie4 s SER 112 N -1.67 -0.02 0.17 2.29 0.01 -0.14 -0.70 113.70 113.63 1ie4 s SER 112 Ca 0.43 -0.42 -0.18 0.00 1.31 0.00 0.00 55.95 57.09 1ie4 s SER 112 Cb -0.16 0.36 0.10 0.00 0.21 0.00 0.00 66.02 66.52 1ie4 s SER 112 CO 0.21 -0.69 1.65 -0.65 0.41 0.00 0.00 173.24 174.17 1ie4 h PRO 113 N 2.94 -0.05 -0.54 12.44 0.11 -1.98 -3.11 132.00 141.81 1ie4 h PRO 113 Ca -0.33 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.78 1ie4 h PRO 113 Cb 1.21 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1ie4 h PRO 113 CO 0.50 -0.04 0.00 0.66 -0.21 0.00 0.00 178.00 178.92 1ie4 n TYR 114 N -5.34 0.72 -3.65 0.65 4.02 -1.26 -2.16 117.16 110.14 1ie4 n TYR 114 Ca 0.02 -0.50 -0.14 0.00 -0.01 0.00 0.00 57.90 57.28 1ie4 n TYR 114 Cb 0.25 -0.01 -0.07 0.00 -0.02 0.00 0.00 39.34 39.49 1ie4 n TYR 114 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 1ie4 s SER 115 N -1.00 -0.34 -0.10 7.72 0.15 -1.18 -4.95 113.70 114.00 1ie4 s SER 115 Ca 0.36 0.14 -0.18 0.00 0.70 0.00 0.00 55.95 56.97 1ie4 s SER 115 Cb 0.19 0.43 0.04 0.00 -1.71 0.00 0.00 66.02 64.96 1ie4 s SER 115 CO 0.24 -0.62 0.44 -0.72 1.20 0.00 0.00 173.24 173.79 1ie4 s TYR 116 N -2.06 -0.42 0.07 3.44 -0.85 -1.26 -0.97 117.35 115.30 1ie4 s TYR 116 Ca -0.08 0.88 0.09 0.00 -0.52 0.00 0.00 57.07 57.44 1ie4 s TYR 116 Cb -0.02 0.18 -0.03 0.00 0.38 0.00 0.00 41.96 42.48 1ie4 s TYR 116 CO 0.01 -0.35 -0.24 -1.12 -1.52 0.00 0.00 175.55 172.33 1ie4 s SER 117 N -0.53 2.88 0.02 -0.18 0.01 -0.98 -4.96 113.70 109.95 1ie4 s SER 117 Ca -0.06 -0.61 0.00 0.00 1.31 0.00 0.00 55.95 56.59 1ie4 s SER 117 Cb -0.03 -0.23 -0.02 0.00 0.21 0.00 0.00 66.02 65.95 1ie4 s SER 117 CO 0.03 0.18 -0.03 0.42 0.41 0.00 0.00 173.24 174.25 1ie4 s THR 118 N -0.90 0.16 0.01 1.44 -4.23 -1.26 -0.87 115.64 109.99 1ie4 s THR 118 Ca 0.10 -0.87 -0.17 0.00 -1.18 0.00 0.00 61.69 59.57 1ie4 s THR 118 Cb -0.10 -0.29 0.03 0.00 1.34 0.00 0.00 72.50 73.49 1ie4 s THR 118 CO 0.03 -0.45 0.37 0.28 -0.54 0.00 0.00 174.62 174.31 1ie4 s THR 119 N -1.36 0.06 -0.08 3.99 -1.32 -0.98 -5.00 115.64 110.95 1ie4 s THR 119 Ca -0.14 -0.47 0.02 0.00 -1.21 0.00 0.00 61.69 59.89 1ie4 s THR 119 Cb -0.09 -0.82 -0.02 0.00 -1.51 0.00 0.00 72.50 70.06 1ie4 s THR 119 CO -0.01 -0.26 -0.14 0.00 -2.21 0.00 0.00 174.62 172.01 1ie4 s ALA 120 N -1.90 2.64 -0.30 11.08 0.00 -1.26 -1.65 121.76 130.36 1ie4 s ALA 120 Ca -0.09 -0.95 0.02 0.00 0.00 0.00 0.00 51.96 50.95 1ie4 s ALA 120 Cb -0.03 -1.05 0.08 0.00 0.00 0.00 0.00 23.12 22.12 1ie4 s ALA 120 CO 0.01 0.44 -0.03 0.08 0.00 0.00 0.00 175.76 176.26 1ie4 s VAL 121 N -0.31 2.37 -0.40 0.00 1.01 -0.06 -4.99 120.40 118.03 1ie4 s VAL 121 Ca 0.03 -1.87 -0.12 0.00 0.00 0.00 0.00 61.98 60.01 1ie4 s VAL 121 Cb -0.13 -2.53 0.04 0.00 0.00 0.00 0.00 36.38 33.77 1ie4 s VAL 121 CO 0.03 -0.27 0.25 -0.69 0.00 0.00 0.00 175.10 174.42 1ie4 s VAL 122 N 1.05 4.73 0.66 2.92 1.01 -1.26 -1.39 120.40 128.12 1ie4 s VAL 122 Ca -0.01 -0.93 0.03 0.00 0.00 0.00 0.00 61.98 61.07 1ie4 s VAL 122 Cb -0.20 -3.70 0.11 0.00 0.00 0.00 0.00 36.38 32.59 1ie4 s VAL 122 CO -0.05 -0.33 0.91 -0.55 0.00 0.00 0.00 175.10 175.07 1ie4 s SER 123 N 1.78 4.66 -0.19 3.32 0.15 -0.87 -4.95 113.70 117.59 1ie4 s SER 123 Ca 0.03 -0.54 0.01 0.00 0.70 0.00 0.00 55.95 56.14 1ie4 s SER 123 Cb -0.20 0.08 0.04 0.00 -1.71 0.00 0.00 66.02 64.23 1ie4 s SER 123 CO 0.07 -1.64 -0.12 0.21 1.20 0.00 0.00 173.24 172.95 1ie4 s ASN 124 N -4.70 3.23 0.05 5.45 3.84 -1.26 -2.89 114.94 118.65 1ie4 s ASN 124 Ca 0.64 -0.78 -0.17 0.00 0.21 0.00 0.00 52.86 52.76 1ie4 s ASN 124 Cb -0.06 -1.25 -0.08 0.00 -0.55 0.00 0.00 41.25 39.32 1ie4 s ASN 124 CO 0.42 -0.11 1.27 1.55 -2.79 0.00 0.00 177.10 177.44 1ie4 h PRO 125 N 7.99 -0.40 -3.55 0.43 0.13 -1.94 -3.35 132.00 131.29 1ie4 h PRO 125 Ca -0.31 0.03 -0.75 0.00 -0.87 0.00 0.00 66.00 64.10 1ie4 h PRO 125 Cb 1.11 0.09 -0.31 0.00 0.13 0.00 0.00 31.00 32.02 1ie4 h PRO 125 CO 0.50 -0.27 0.02 -0.65 -0.23 0.00 0.00 178.00 177.37 1ie4 s GLN 126 N -4.35 3.42 0.00 0.86 -0.21 -1.26 -5.14 119.66 112.98 1ie4 s GLN 126 Ca -0.08 -2.91 0.00 0.00 0.02 0.00 0.00 55.36 52.39 1ie4 s GLN 126 Cb 0.03 -4.16 0.00 0.00 1.00 0.00 0.00 33.01 29.87 1ie4 s GLN 126 CO 0.29 -1.25 0.34 0.27 -2.12 0.00 0.00 175.29 172.83