#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 0.42 -2.25 -1.46 4.76 -1.26 -4.88 118.16 113.49 1ie4 n LYS 9 Ca 0.00 0.34 -0.41 0.00 -2.87 0.00 0.00 58.31 55.37 1ie4 n LYS 9 Cb 0.00 -1.44 -0.03 0.00 -1.84 0.00 0.00 35.03 31.72 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 4.60 0.67 -3.29 0.00 0.11 -1.87 -3.39 132.00 128.83 1ie4 h PRO 11 Ca -0.46 -0.16 -0.45 0.00 0.11 0.00 0.00 66.00 65.04 1ie4 h PRO 11 Cb 1.22 -0.09 -0.40 0.00 0.11 0.00 0.00 31.00 31.84 1ie4 h PRO 11 CO 0.72 0.69 -0.75 -1.17 -0.21 0.00 0.00 178.00 177.28 1ie4 s LEU 12 N -9.11 0.47 -0.07 2.35 2.96 -1.25 0.10 118.68 114.13 1ie4 s LEU 12 Ca -0.09 -0.41 0.04 0.00 -0.22 0.00 0.00 54.13 53.46 1ie4 s LEU 12 Cb 0.15 -0.31 -0.00 0.00 0.50 0.00 0.00 46.19 46.53 1ie4 s LEU 12 CO 0.79 -0.30 -0.20 -0.32 -1.32 0.00 0.00 176.35 175.00 1ie4 s MET 13 N 2.07 2.41 -0.12 1.98 1.75 -0.03 -4.46 119.30 122.91 1ie4 s MET 13 Ca 0.03 -0.74 0.03 0.00 -1.25 0.00 0.00 55.69 53.76 1ie4 s MET 13 Cb -0.15 -1.94 0.01 0.00 2.84 0.00 0.00 34.83 35.59 1ie4 s MET 13 CO -0.07 0.21 -0.22 0.08 -0.65 0.00 0.00 175.02 174.37 1ie4 s VAL 14 N 0.23 2.00 -0.08 10.11 1.01 -1.24 0.95 120.40 133.39 1ie4 s VAL 14 Ca -0.12 -0.96 0.03 0.00 0.00 0.00 0.00 61.98 60.93 1ie4 s VAL 14 Cb -0.15 -1.76 0.01 0.00 0.00 0.00 0.00 36.38 34.48 1ie4 s VAL 14 CO 0.05 0.54 -0.17 -0.75 0.00 0.00 0.00 175.10 174.78 1ie4 s LYS 15 N 0.62 2.21 -0.09 2.72 2.20 -0.53 -0.69 119.74 126.17 1ie4 s LYS 15 Ca -0.12 -0.59 0.03 0.00 -0.36 0.00 0.00 55.97 54.93 1ie4 s LYS 15 Cb -0.17 -1.74 0.00 0.00 -1.51 0.00 0.00 37.83 34.42 1ie4 s LYS 15 CO 0.03 0.08 -0.20 0.08 -0.36 0.00 0.00 175.35 174.98 1ie4 s VAL 16 N 0.54 1.79 0.14 4.02 1.01 0.16 -0.71 120.40 127.35 1ie4 s VAL 16 Ca -0.16 -0.86 0.09 0.00 0.00 0.00 0.00 61.98 61.05 1ie4 s VAL 16 Cb -0.17 -1.57 -0.04 0.00 0.00 0.00 0.00 36.38 34.60 1ie4 s VAL 16 CO 0.06 0.50 -0.15 -0.76 0.00 0.00 0.00 175.10 174.75 1ie4 s LEU 17 N 0.48 2.82 -0.32 3.92 1.02 0.32 -1.77 118.68 125.16 1ie4 s LEU 17 Ca -0.17 -0.56 -0.07 0.00 0.02 0.00 0.00 54.13 53.36 1ie4 s LEU 17 Cb -0.17 -1.60 0.03 0.00 0.02 0.00 0.00 46.19 44.47 1ie4 s LEU 17 CO 0.06 0.15 0.10 -0.62 0.02 0.00 0.00 176.35 176.06 1ie4 s ASP 18 N -2.40 5.25 0.00 2.29 -1.08 0.03 -0.28 116.67 120.47 1ie4 s ASP 18 Ca 0.21 -0.95 0.31 0.00 -0.52 0.00 0.00 52.55 51.60 1ie4 s ASP 18 Cb -0.10 -1.88 1.66 0.00 -1.46 0.00 0.00 42.92 41.14 1ie4 s ASP 18 CO 0.12 -0.27 2.10 0.00 0.52 0.00 0.00 175.17 177.64 1ie4 n ALA 19 N 4.84 2.65 -0.06 3.66 0.00 -0.45 -1.89 120.51 129.27 1ie4 n ALA 19 Ca -0.13 -0.23 -0.21 0.00 0.00 0.00 0.00 53.44 52.86 1ie4 n ALA 19 Cb 0.46 -1.45 -0.13 0.00 0.00 0.00 0.00 19.45 18.34 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 -0.87 1.66 0.83 0.00 0.31 -1.26 -4.46 118.33 114.53 1ie4 n VAL 20 Ca 0.21 -0.55 0.10 0.00 -0.01 0.00 0.00 64.34 64.08 1ie4 n VAL 20 Cb 0.18 -1.68 0.04 0.00 -0.91 0.00 0.00 33.84 31.47 1ie4 n VAL 20 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1ie4 n ARG 21 N -3.55 1.63 -3.57 5.55 1.74 -1.25 -4.99 116.66 112.22 1ie4 n ARG 21 Ca -0.38 -1.28 -0.20 0.00 -0.77 0.00 0.00 57.85 55.22 1ie4 n ARG 21 Cb 0.99 -1.37 0.05 0.00 -1.02 0.00 0.00 32.46 31.11 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 1.19 -0.43 3.43 -0.13 0.00 -0.79 -5.00 105.19 103.46 1ie4 n GLY 22 Ca 0.10 0.18 -0.10 0.00 0.00 0.00 0.00 46.02 46.20 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 -4.23 -0.18 0.29 1.61 1.04 -1.08 -5.02 113.70 106.14 1ie4 s SER 23 Ca 0.07 -0.53 -0.30 0.00 0.48 0.00 0.00 55.95 55.67 1ie4 s SER 23 Cb -0.02 0.52 -0.12 0.00 0.10 0.00 0.00 66.02 66.51 1ie4 s SER 23 CO 0.78 -0.96 1.58 -2.65 0.98 0.00 0.00 173.24 172.97 1ie4 n PRO 24 N -0.28 2.66 -2.62 4.02 -0.02 -1.26 -0.79 135.00 136.71 1ie4 n PRO 24 Ca -0.11 0.95 -0.41 0.00 -2.02 0.00 0.00 63.50 61.90 1ie4 n PRO 24 Cb 0.63 -2.72 -0.03 0.00 -0.02 0.00 0.00 33.50 31.36 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 -0.06 2.83 0.22 3.55 0.00 -0.73 -4.72 121.76 122.85 1ie4 s ALA 25 Ca 0.64 -1.79 -0.26 0.00 0.00 0.00 0.00 51.96 50.55 1ie4 s ALA 25 Cb -0.50 -4.27 -0.09 0.00 0.00 0.00 0.00 23.12 18.26 1ie4 s ALA 25 CO 0.49 -3.29 0.84 0.08 0.00 0.00 0.00 175.76 173.88 1ie4 s VAL 26 N 5.07 4.30 -0.65 0.00 1.01 -1.26 -4.32 120.40 124.55 1ie4 s VAL 26 Ca 0.36 1.75 -0.03 0.00 0.00 0.00 0.00 61.98 64.07 1ie4 s VAL 26 Cb -0.07 -4.12 0.00 0.00 0.00 0.00 0.00 36.38 32.20 1ie4 s VAL 26 CO 0.05 0.40 0.56 0.47 0.00 0.00 0.00 175.10 176.58 1ie4 n ASP 27 N 1.24 -3.25 -4.74 3.32 9.92 -0.50 -4.97 116.55 117.57 1ie4 n ASP 27 Ca -0.03 -0.29 -0.36 0.00 -0.53 0.00 0.00 54.79 53.58 1ie4 n ASP 27 Cb 0.49 -2.82 -0.07 0.00 -0.64 0.00 0.00 41.12 38.08 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 -3.17 5.31 -0.19 2.53 1.01 -1.26 -4.80 120.40 119.82 1ie4 s VAL 28 Ca 0.17 0.52 -0.29 0.00 0.00 0.00 0.00 61.98 62.37 1ie4 s VAL 28 Cb -0.07 -3.62 -0.02 0.00 0.00 0.00 0.00 36.38 32.67 1ie4 s VAL 28 CO 0.37 0.41 1.45 0.00 0.00 0.00 0.00 175.10 177.33 1ie4 s ALA 29 N 0.36 3.46 -0.13 5.51 0.00 -1.26 -2.36 121.76 127.34 1ie4 s ALA 29 Ca 0.16 0.46 0.01 0.00 0.00 0.00 0.00 51.96 52.60 1ie4 s ALA 29 Cb -0.13 -3.75 -0.01 0.00 0.00 0.00 0.00 23.12 19.23 1ie4 s ALA 29 CO 0.04 -1.60 -0.18 0.08 0.00 0.00 0.00 175.76 174.10 1ie4 s VAL 30 N 4.34 2.59 -0.03 0.00 1.01 -0.90 -0.76 120.40 126.65 1ie4 s VAL 30 Ca 0.64 -0.82 0.04 0.00 0.00 0.00 0.00 61.98 61.84 1ie4 s VAL 30 Cb -0.24 -2.06 -0.00 0.00 0.00 0.00 0.00 36.38 34.08 1ie4 s VAL 30 CO 0.24 0.53 -0.14 -0.54 0.00 0.00 0.00 175.10 175.19 1ie4 s LYS 31 N 0.47 1.43 -0.07 2.72 -0.14 -0.19 -0.72 119.74 123.23 1ie4 s LYS 31 Ca -0.12 -0.50 0.05 0.00 -1.36 0.00 0.00 55.97 54.04 1ie4 s LYS 31 Cb -0.16 -1.28 -0.01 0.00 -1.68 0.00 0.00 37.83 34.69 1ie4 s LYS 31 CO 0.05 0.22 -0.24 0.08 -0.76 0.00 0.00 175.35 174.69 1ie4 s VAL 32 N 0.02 2.04 0.16 3.17 1.01 0.21 0.52 120.40 127.53 1ie4 s VAL 32 Ca -0.02 -1.04 0.09 0.00 0.00 0.00 0.00 61.98 61.01 1ie4 s VAL 32 Cb -0.10 -1.74 -0.04 0.00 0.00 0.00 0.00 36.38 34.51 1ie4 s VAL 32 CO 0.01 0.56 -0.20 -0.36 0.00 0.00 0.00 175.10 175.11 1ie4 s PHE 33 N 0.01 1.91 -0.06 5.22 0.08 0.17 -0.54 117.98 124.76 1ie4 s PHE 33 Ca -0.09 -0.44 0.04 0.00 0.12 0.00 0.00 56.93 56.57 1ie4 s PHE 33 Cb -0.15 -0.97 -0.00 0.00 -0.57 0.00 0.00 43.02 41.33 1ie4 s PHE 33 CO 0.05 0.34 -0.19 0.21 -0.10 0.00 0.00 175.22 175.53 1ie4 s LYS 34 N -2.60 2.11 0.11 0.44 2.20 0.11 -0.52 119.74 121.59 1ie4 s LYS 34 Ca 0.15 -0.69 -0.30 0.00 -0.36 0.00 0.00 55.97 54.76 1ie4 s LYS 34 Cb -0.07 -1.77 -0.07 0.00 -1.51 0.00 0.00 37.83 34.41 1ie4 s LYS 34 CO 0.07 0.25 1.20 0.21 -0.36 0.00 0.00 175.35 176.72 1ie4 s LYS 35 N 0.09 4.45 0.61 4.03 2.47 -0.95 -1.08 119.74 129.37 1ie4 s LYS 35 Ca -0.07 1.81 0.02 0.00 -1.56 0.00 0.00 55.97 56.18 1ie4 s LYS 35 Cb -0.13 -3.31 0.07 0.00 -1.46 0.00 0.00 37.83 33.00 1ie4 s LYS 35 CO 0.04 -0.20 0.84 0.95 0.16 0.00 0.00 175.35 177.14 1ie4 s THR 36 N 0.68 2.42 0.37 3.43 -4.23 -0.78 -4.77 115.64 112.77 1ie4 s THR 36 Ca 0.57 -0.71 0.12 0.00 -1.18 0.00 0.00 61.69 60.49 1ie4 s THR 36 Cb -0.31 -2.72 0.34 0.00 1.34 0.00 0.00 72.50 71.15 1ie4 s THR 36 CO 0.32 0.00 1.86 0.00 -0.54 0.00 0.00 174.62 176.26 1ie4 h ALA 37 N -0.10 1.95 -0.36 3.99 0.00 -1.96 -1.44 119.26 121.33 1ie4 h ALA 37 Ca -0.38 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1ie4 h ALA 37 Cb 1.28 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.99 1ie4 h ALA 37 CO 0.46 -0.21 0.00 -0.40 0.00 0.00 0.00 179.25 179.10 1ie4 n ASP 38 N -4.56 2.81 0.00 0.00 5.68 -1.26 -4.91 116.55 114.30 1ie4 n ASP 38 Ca 0.18 -2.24 0.00 0.00 -0.50 0.00 0.00 54.79 52.24 1ie4 n ASP 38 Cb 0.55 -0.42 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 0.76 1.50 3.72 6.12 0.00 -0.54 -5.04 105.19 111.71 1ie4 n GLY 39 Ca 0.14 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.87 1ie4 n GLY 39 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ie4 s SER 40 N -3.24 3.11 -0.27 1.61 1.04 -1.26 -4.74 113.70 109.95 1ie4 s SER 40 Ca 0.00 1.16 -0.04 0.00 0.48 0.00 0.00 55.95 57.54 1ie4 s SER 40 Cb 0.00 -1.80 0.02 0.00 0.10 0.00 0.00 66.02 64.34 1ie4 s SER 40 CO 0.00 -2.82 0.02 0.26 0.98 0.00 0.00 173.24 171.67 1ie4 s TRP 41 N -3.07 3.12 -0.18 5.02 0.52 -1.26 -1.86 118.94 121.23 1ie4 s TRP 41 Ca 0.64 -1.25 -0.06 0.00 0.02 0.00 0.00 56.10 55.45 1ie4 s TRP 41 Cb -0.17 -2.17 -0.04 0.00 -1.15 0.00 0.00 33.47 29.95 1ie4 s TRP 41 CO 0.56 -0.65 0.04 -2.00 0.02 0.00 0.00 176.95 174.92 1ie4 s GLU 42 N 1.42 3.89 0.13 4.98 2.12 -0.24 -4.92 118.70 126.08 1ie4 s GLU 42 Ca 0.01 -0.39 -0.31 0.00 0.36 0.00 0.00 54.97 54.64 1ie4 s GLU 42 Cb -0.17 -3.14 -0.10 0.00 0.26 0.00 0.00 34.13 30.98 1ie4 s GLU 42 CO -0.01 0.26 1.70 -1.25 -0.54 0.00 0.00 175.26 175.42 1ie4 s PRO 43 N 0.39 4.17 -0.24 4.30 0.04 -1.26 0.09 135.00 142.48 1ie4 s PRO 43 Ca 0.01 2.46 -0.16 0.00 0.04 0.00 0.00 61.00 63.36 1ie4 s PRO 43 Cb -0.13 -3.41 -0.11 0.00 0.04 0.00 0.00 34.50 30.89 1ie4 s PRO 43 CO 0.01 -0.74 -0.28 0.34 0.04 0.00 0.00 177.00 176.37 1ie4 n PHE 44 N 4.98 0.17 -3.75 0.56 7.35 0.30 -4.81 117.46 122.25 1ie4 n PHE 44 Ca 0.16 0.07 -0.03 0.00 -0.76 0.00 0.00 57.45 56.89 1ie4 n PHE 44 Cb 0.38 -0.88 -0.01 0.00 0.35 0.00 0.00 39.48 39.32 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 -2.60 -1.69 -0.01 3.13 0.00 -0.84 -5.01 121.76 114.74 1ie4 s ALA 45 Ca -0.34 0.13 -0.30 0.00 0.00 0.00 0.00 51.96 51.45 1ie4 s ALA 45 Cb 0.11 0.63 0.10 0.00 0.00 0.00 0.00 23.12 23.96 1ie4 s ALA 45 CO 0.47 -1.05 1.03 -1.54 0.00 0.00 0.00 175.76 174.68 1ie4 s SER 46 N -2.98 -0.23 0.00 0.00 1.04 -1.26 0.67 113.70 110.95 1ie4 s SER 46 Ca 0.13 -0.11 0.00 0.00 0.48 0.00 0.00 55.95 56.45 1ie4 s SER 46 Cb -0.01 0.32 0.00 0.00 0.10 0.00 0.00 66.02 66.43 1ie4 s SER 46 CO 0.02 -0.55 0.00 0.61 0.98 0.00 0.00 173.24 174.30 1ie4 n GLY 47 N -0.30 2.24 3.34 7.32 0.00 0.10 -5.00 105.19 112.89 1ie4 n GLY 47 Ca -0.06 -0.32 -0.13 0.00 0.00 0.00 0.00 46.02 45.51 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 2.41 0.52 0.42 1.61 1.02 -1.26 -2.11 119.74 122.34 1ie4 s LYS 48 Ca 0.00 0.62 -0.25 0.00 0.02 0.00 0.00 55.97 56.36 1ie4 s LYS 48 Cb 0.00 0.25 -0.08 0.00 -0.52 0.00 0.00 37.83 37.48 1ie4 s LYS 48 CO 0.00 -0.06 1.24 0.95 -0.92 0.00 0.00 175.35 176.56 1ie4 s THR 49 N 0.25 2.82 0.15 2.17 -4.23 -1.00 -4.80 115.64 111.01 1ie4 s THR 49 Ca -0.00 0.70 -0.01 0.00 -1.18 0.00 0.00 61.69 61.19 1ie4 s THR 49 Cb -0.03 -3.40 0.03 0.00 1.34 0.00 0.00 72.50 70.45 1ie4 s THR 49 CO 0.00 0.07 0.21 0.00 -0.54 0.00 0.00 174.62 174.36 1ie4 n ALA 50 N -0.02 -0.11 0.03 3.99 0.00 -0.14 -1.41 120.51 122.85 1ie4 n ALA 50 Ca 0.05 -0.34 0.22 0.00 0.00 0.00 0.00 53.44 53.37 1ie4 n ALA 50 Cb 0.45 0.02 0.73 0.00 0.00 0.00 0.00 19.45 20.66 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 -0.01 0.00 4.39 -1.95 0.16 114.58 117.17 1ie4 h GLU 51 Ca -0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.63 1ie4 h GLU 51 Cb 0.22 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.87 1ie4 h GLU 51 CO 0.06 0.00 -0.12 -1.13 -1.16 0.00 0.00 179.01 176.66 1ie4 n SER 52 N -3.92 0.80 -0.01 1.42 3.41 -1.26 -4.77 113.62 109.29 1ie4 n SER 52 Ca 0.09 -0.90 -0.00 0.00 -0.26 0.00 0.00 58.87 57.81 1ie4 n SER 52 Cb 0.67 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.63 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 1.25 0.47 3.73 5.00 0.00 0.55 -4.79 105.19 111.40 1ie4 n GLY 53 Ca 0.16 -0.26 -0.25 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.57 2.64 -0.16 1.61 2.02 -1.26 0.36 118.70 123.34 1ie4 s GLU 54 Ca 0.00 -1.08 0.01 0.00 0.02 0.00 0.00 54.97 53.92 1ie4 s GLU 54 Cb 0.00 -2.45 0.02 0.00 0.10 0.00 0.00 34.13 31.80 1ie4 s GLU 54 CO 0.00 0.44 -0.15 -1.17 0.02 0.00 0.00 175.26 174.40 1ie4 s LEU 55 N -3.29 1.85 -0.09 1.80 0.20 0.13 -0.97 118.68 118.31 1ie4 s LEU 55 Ca 0.30 -0.56 0.03 0.00 0.69 0.00 0.00 54.13 54.58 1ie4 s LEU 55 Cb -0.09 -1.26 -0.02 0.00 -0.43 0.00 0.00 46.19 44.40 1ie4 s LEU 55 CO 0.21 -0.05 -0.17 -1.00 -0.29 0.00 0.00 176.35 175.06 1ie4 s HIS 56 N 1.43 2.68 0.00 5.38 3.76 -1.26 -3.72 115.29 123.56 1ie4 s HIS 56 Ca 0.04 -0.53 0.00 0.00 -0.15 0.00 0.00 55.06 54.42 1ie4 s HIS 56 Cb -0.13 -1.72 0.00 0.00 1.11 0.00 0.00 32.58 31.84 1ie4 s HIS 56 CO -0.11 -0.10 0.00 0.41 -0.85 0.00 0.00 174.74 174.09 1ie4 n GLY 57 N 3.02 1.28 0.17 -2.22 0.00 -1.26 -5.03 105.19 101.14 1ie4 n GLY 57 Ca -0.18 -0.16 -0.21 0.00 0.00 0.00 0.00 46.02 45.48 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 0.77 -7.08 0.99 3.38 -1.87 -3.48 115.31 108.02 1ie4 h LEU 58 Ca 0.00 -0.81 -0.06 0.00 0.09 0.00 0.00 57.88 57.10 1ie4 h LEU 58 Cb 0.20 -0.24 -0.18 0.00 0.09 0.00 0.00 40.66 40.54 1ie4 h LEU 58 CO 0.00 1.49 0.13 0.28 0.09 0.00 0.00 178.44 180.43 1ie4 s THR 59 N -3.04 0.01 0.50 0.22 -1.32 -1.26 -4.84 115.64 105.91 1ie4 s THR 59 Ca -0.11 -0.09 -0.01 0.00 -1.21 0.00 0.00 61.69 60.28 1ie4 s THR 59 Cb 0.05 -0.96 0.01 0.00 -1.51 0.00 0.00 72.50 70.08 1ie4 s THR 59 CO 0.90 -0.05 0.74 0.42 -2.21 0.00 0.00 174.62 174.42 1ie4 s THR 60 N -1.77 3.67 0.39 5.08 -4.23 -1.26 -4.39 115.64 113.13 1ie4 s THR 60 Ca -0.09 -0.41 0.12 0.00 -1.18 0.00 0.00 61.69 60.13 1ie4 s THR 60 Cb -0.01 -3.39 0.12 0.00 1.34 0.00 0.00 72.50 70.57 1ie4 s THR 60 CO 0.04 -0.30 1.87 0.44 -0.54 0.00 0.00 174.62 176.13 1ie4 h ASP 61 N 0.20 0.06 0.19 3.99 3.32 -1.98 -1.48 116.42 120.72 1ie4 h ASP 61 Ca -0.45 -0.02 -0.01 0.00 0.02 0.00 0.00 57.03 56.57 1ie4 h ASP 61 Cb 1.26 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 40.80 1ie4 h ASP 61 CO 0.57 0.35 -0.09 -0.08 -1.72 0.00 0.00 179.24 178.27 1ie4 h GLU 62 N 0.06 -0.25 -0.50 3.56 4.81 -2.03 -3.07 114.58 117.15 1ie4 h GLU 62 Ca 0.01 0.02 -0.13 0.00 -0.13 0.00 0.00 59.36 59.13 1ie4 h GLU 62 Cb 0.54 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.96 1ie4 h GLU 62 CO 0.04 -0.16 -0.19 -0.22 -0.73 0.00 0.00 179.01 177.75 1ie4 h LYS 63 N -0.26 1.02 -4.62 1.92 3.64 -1.91 -3.37 116.57 112.98 1ie4 h LYS 63 Ca -0.03 -0.42 -0.61 0.00 -1.27 0.00 0.00 60.65 58.32 1ie4 h LYS 63 Cb 0.20 -0.04 0.02 0.00 -0.41 0.00 0.00 32.23 32.00 1ie4 h LYS 63 CO 0.04 1.10 2.20 0.34 -2.27 0.00 0.00 179.45 180.87 1ie4 n PHE 64 N -4.12 2.29 -2.05 1.91 7.35 -0.58 -4.94 117.46 117.33 1ie4 n PHE 64 Ca 0.00 -1.92 -0.28 0.00 -0.76 0.00 0.00 57.45 54.49 1ie4 n PHE 64 Cb 0.45 -1.97 0.07 0.00 0.35 0.00 0.00 39.48 38.37 1ie4 n PHE 64 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1ie4 s THR 65 N 5.70 2.40 0.35 -2.13 -4.23 -1.26 -4.91 115.64 111.56 1ie4 s THR 65 Ca 0.58 -0.04 -0.28 0.00 -1.18 0.00 0.00 61.69 60.76 1ie4 s THR 65 Cb 0.12 -3.09 -0.12 0.00 1.34 0.00 0.00 72.50 70.75 1ie4 s THR 65 CO 0.10 -0.11 1.39 1.21 -0.54 0.00 0.00 174.62 176.67 1ie4 n GLU 66 N -3.08 2.38 0.00 3.99 2.13 -1.25 -4.85 120.64 119.96 1ie4 n GLU 66 Ca 0.08 0.84 0.00 0.00 0.66 0.00 0.00 57.16 58.73 1ie4 n GLU 66 Cb 0.60 -2.50 0.00 0.00 0.27 0.00 0.00 31.44 29.82 1ie4 n GLU 66 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1ie4 n GLY 67 N 0.78 0.70 3.72 8.31 0.00 -0.41 -4.98 105.19 113.31 1ie4 n GLY 67 Ca 0.04 -1.34 -0.40 0.00 0.00 0.00 0.00 46.02 44.32 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 -1.90 5.01 0.30 1.61 1.01 -1.26 0.24 120.40 125.41 1ie4 s VAL 68 Ca 0.00 1.43 0.11 0.00 0.00 0.00 0.00 61.98 63.52 1ie4 s VAL 68 Cb 0.00 -4.03 -0.05 0.00 0.00 0.00 0.00 36.38 32.30 1ie4 s VAL 68 CO 0.00 0.28 -0.12 -0.31 0.00 0.00 0.00 175.10 174.95 1ie4 s TYR 69 N 0.62 2.40 -0.05 5.22 2.02 0.24 -2.23 117.35 125.57 1ie4 s TYR 69 Ca 0.37 -0.37 -0.02 0.00 -0.37 0.00 0.00 57.07 56.68 1ie4 s TYR 69 Cb -0.18 -1.17 0.03 0.00 -0.40 0.00 0.00 41.96 40.24 1ie4 s TYR 69 CO 0.18 0.65 0.05 0.50 -1.57 0.00 0.00 175.55 175.36 1ie4 s ARG 70 N -3.58 0.04 -0.22 -0.62 3.52 0.32 -1.36 118.95 117.05 1ie4 s ARG 70 Ca 0.31 0.31 -0.05 0.00 -0.13 0.00 0.00 55.73 56.17 1ie4 s ARG 70 Cb -0.03 -0.65 -0.02 0.00 -1.56 0.00 0.00 34.95 32.68 1ie4 s ARG 70 CO 0.17 -0.34 0.01 0.08 -0.81 0.00 0.00 175.30 174.40 1ie4 s VAL 71 N 2.13 3.95 -0.21 7.11 1.01 0.41 0.41 120.40 135.21 1ie4 s VAL 71 Ca 0.05 -0.31 -0.01 0.00 0.00 0.00 0.00 61.98 61.71 1ie4 s VAL 71 Cb -0.12 -2.80 0.01 0.00 0.00 0.00 0.00 36.38 33.47 1ie4 s VAL 71 CO -0.04 0.40 -0.10 -0.70 0.00 0.00 0.00 175.10 174.66 1ie4 s GLU 72 N 1.24 3.07 -0.25 2.72 2.12 0.18 -1.18 118.70 126.61 1ie4 s GLU 72 Ca 0.04 -0.81 -0.08 0.00 0.36 0.00 0.00 54.97 54.47 1ie4 s GLU 72 Cb -0.15 -2.85 -0.04 0.00 0.26 0.00 0.00 34.13 31.36 1ie4 s GLU 72 CO 0.01 -0.26 0.10 -0.51 -0.54 0.00 0.00 175.26 174.06 1ie4 s LEU 73 N 1.36 3.67 -1.23 2.70 1.02 -0.07 -1.03 118.68 125.11 1ie4 s LEU 73 Ca 0.04 -0.10 -0.20 0.00 0.02 0.00 0.00 54.13 53.89 1ie4 s LEU 73 Cb -0.15 -1.99 0.02 0.00 0.02 0.00 0.00 46.19 44.10 1ie4 s LEU 73 CO -0.07 -0.00 1.76 -0.62 0.02 0.00 0.00 176.35 177.44 1ie4 s ASP 74 N 1.45 6.30 0.27 2.29 2.15 0.06 -0.81 116.67 128.38 1ie4 s ASP 74 Ca 0.06 -2.08 0.07 0.00 0.43 0.00 0.00 52.55 51.02 1ie4 s ASP 74 Cb -0.15 -2.58 0.38 0.00 -0.30 0.00 0.00 42.92 40.27 1ie4 s ASP 74 CO 0.05 -1.73 1.64 0.71 -0.17 0.00 0.00 175.17 175.67 1ie4 h THR 75 N 5.92 1.36 -0.83 1.71 1.35 -1.88 -3.26 112.91 117.27 1ie4 h THR 75 Ca 0.35 -1.77 -0.00 0.00 -0.55 0.00 0.00 66.41 64.44 1ie4 h THR 75 Cb 0.91 1.87 -0.04 0.00 -1.73 0.00 0.00 68.15 69.16 1ie4 h THR 75 CO 1.39 0.52 0.50 0.50 -0.25 0.00 0.00 175.52 178.18 1ie4 h LYS 76 N 0.15 1.13 -0.29 4.72 3.64 -1.71 -2.86 116.57 121.34 1ie4 h LYS 76 Ca 0.00 -0.10 -0.12 0.00 -1.27 0.00 0.00 60.65 59.17 1ie4 h LYS 76 Cb 0.96 -0.24 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 1ie4 h LYS 76 CO 0.08 0.79 -0.30 0.77 -2.27 0.00 0.00 179.45 178.52 1ie4 h SER 77 N 1.14 0.62 0.40 4.20 0.02 -1.86 -1.12 113.55 116.94 1ie4 h SER 77 Ca 0.30 -0.24 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 1ie4 h SER 77 Cb -0.04 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.31 1ie4 h SER 77 CO -0.06 0.88 -0.29 0.22 -1.14 0.00 0.00 176.83 176.45 1ie4 h TYR 78 N 0.52 -0.77 -0.43 3.45 3.20 -1.58 -1.60 116.97 119.75 1ie4 h TYR 78 Ca 0.06 -0.00 -0.10 0.00 3.14 0.00 0.00 58.73 61.83 1ie4 h TYR 78 Cb 0.78 0.29 -0.02 0.00 1.54 0.00 0.00 36.73 39.31 1ie4 h TYR 78 CO 0.03 -0.44 -0.13 -1.49 -1.64 0.00 0.00 178.16 174.49 1ie4 h TRP 79 N -0.68 0.87 -0.59 -3.82 4.06 -1.52 -3.00 115.95 111.26 1ie4 h TRP 79 Ca -0.04 -0.17 0.03 0.00 2.06 0.00 0.00 58.89 60.78 1ie4 h TRP 79 Cb 0.58 -0.22 -0.03 0.00 -1.00 0.00 0.00 29.16 28.49 1ie4 h TRP 79 CO -0.13 0.87 0.39 -0.22 -3.56 0.00 0.00 178.44 175.79 1ie4 h LYS 80 N 0.71 0.67 0.00 0.49 1.63 -0.98 -1.59 116.57 117.50 1ie4 h LYS 80 Ca 0.12 -0.04 -0.09 0.00 -0.85 0.00 0.00 60.65 59.78 1ie4 h LYS 80 Cb 0.62 -0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 32.09 1ie4 h LYS 80 CO 0.04 0.44 -0.44 0.00 -3.45 0.00 0.00 179.45 176.05 1ie4 h ALA 81 N 1.66 1.22 -0.01 5.00 0.00 -1.15 -2.83 119.26 123.16 1ie4 h ALA 81 Ca 0.24 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1ie4 h ALA 81 Cb 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1ie4 h ALA 81 CO -0.06 0.55 -0.06 1.28 0.00 0.00 0.00 179.25 180.96 1ie4 n LEU 82 N -3.94 1.04 0.00 0.00 4.77 -0.68 -4.91 117.00 113.27 1ie4 n LEU 82 Ca -0.02 -0.31 0.00 0.00 -0.03 0.00 0.00 56.01 55.66 1ie4 n LEU 82 Cb 0.47 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 1ie4 n LEU 82 CO 0.39 0.18 0.00 0.61 -1.33 0.00 0.00 177.39 177.24 1ie4 n GLY 83 N 1.19 0.76 3.83 -0.72 0.00 -1.07 -5.06 105.19 104.12 1ie4 n GLY 83 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.06 5.21 -0.40 -0.61 1.01 -0.70 -5.01 121.20 118.63 1ie4 s ILE 84 Ca 0.00 0.10 -0.11 0.00 0.00 0.00 0.00 60.65 60.64 1ie4 s ILE 84 Cb 0.00 -3.26 0.06 0.00 0.01 0.00 0.00 42.46 39.27 1ie4 s ILE 84 CO 0.00 0.61 0.25 -0.55 0.00 0.00 0.00 174.94 175.25 1ie4 s SER 85 N -0.94 5.73 1.02 3.58 0.15 -1.26 -2.87 113.70 119.11 1ie4 s SER 85 Ca 0.14 -1.27 -0.16 0.00 0.70 0.00 0.00 55.95 55.36 1ie4 s SER 85 Cb -0.12 -2.02 0.21 0.00 -1.71 0.00 0.00 66.02 62.38 1ie4 s SER 85 CO 0.03 -0.48 1.23 -2.16 1.20 0.00 0.00 173.24 173.06 1ie4 s PRO 86 N 1.50 0.22 -0.10 5.44 0.04 -1.26 -4.98 135.00 135.86 1ie4 s PRO 86 Ca 0.02 -0.18 -0.05 0.00 0.04 0.00 0.00 61.00 60.83 1ie4 s PRO 86 Cb -0.21 -1.78 -0.02 0.00 0.04 0.00 0.00 34.50 32.53 1ie4 s PRO 86 CO 0.05 -2.73 -0.11 0.35 0.04 0.00 0.00 177.00 174.60 1ie4 h PHE 87 N -1.87 0.00 -3.97 0.56 3.57 -1.72 -3.48 116.94 110.03 1ie4 h PHE 87 Ca -0.45 0.00 -0.51 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 -1.17 0.00 0.49 -1.01 -2.23 0.00 0.00 178.31 174.39 1ie4 s HIS 88 N -1.84 2.99 0.20 0.41 3.76 -1.26 -4.96 115.29 114.59 1ie4 s HIS 88 Ca -0.09 1.55 0.01 0.00 -0.15 0.00 0.00 55.06 56.38 1ie4 s HIS 88 Cb 0.01 -3.37 0.12 0.00 1.11 0.00 0.00 32.58 30.45 1ie4 s HIS 88 CO 0.13 -1.37 1.48 0.93 -0.85 0.00 0.00 174.74 175.06 1ie4 h GLU 89 N 2.36 0.33 -2.05 1.40 4.39 -1.98 -3.36 114.58 115.67 1ie4 h GLU 89 Ca -0.49 -0.26 0.15 0.00 0.34 0.00 0.00 59.36 59.10 1ie4 h GLU 89 Cb 1.24 0.05 -0.16 0.00 -0.10 0.00 0.00 28.75 29.78 1ie4 h GLU 89 CO 0.61 0.90 0.58 1.52 -1.16 0.00 0.00 179.01 181.46 1ie4 s TYR 90 N -3.64 -0.28 -0.05 4.33 -0.85 -1.26 -3.64 117.35 111.96 1ie4 s TYR 90 Ca -0.05 0.17 -0.04 0.00 -0.52 0.00 0.00 57.07 56.63 1ie4 s TYR 90 Cb 0.11 0.53 -0.04 0.00 0.38 0.00 0.00 41.96 42.94 1ie4 s TYR 90 CO 0.82 -0.45 0.16 0.00 -1.52 0.00 0.00 175.55 174.56 1ie4 s ALA 91 N -2.92 3.89 -0.05 9.51 0.00 0.01 -4.85 121.76 127.34 1ie4 s ALA 91 Ca 0.06 -0.73 -0.03 0.00 0.00 0.00 0.00 51.96 51.26 1ie4 s ALA 91 Cb -0.01 -1.88 0.02 0.00 0.00 0.00 0.00 23.12 21.25 1ie4 s ALA 91 CO -0.08 0.70 0.12 -2.00 0.00 0.00 0.00 175.76 174.50 1ie4 s GLU 92 N -1.59 0.11 -0.17 0.00 2.12 -1.26 -0.89 118.70 117.01 1ie4 s GLU 92 Ca 0.22 0.25 0.00 0.00 0.36 0.00 0.00 54.97 55.81 1ie4 s GLU 92 Cb -0.12 -0.06 0.04 0.00 0.26 0.00 0.00 34.13 34.25 1ie4 s GLU 92 CO 0.13 -0.09 -0.10 0.08 -0.54 0.00 0.00 175.26 174.74 1ie4 s VAL 93 N 0.59 1.45 -0.13 3.70 1.01 -0.32 -5.01 120.40 121.68 1ie4 s VAL 93 Ca -0.04 -0.77 -0.01 0.00 0.00 0.00 0.00 61.98 61.15 1ie4 s VAL 93 Cb -0.06 -1.50 -0.02 0.00 0.00 0.00 0.00 36.38 34.80 1ie4 s VAL 93 CO -0.03 0.25 -0.09 -0.69 0.00 0.00 0.00 175.10 174.55 1ie4 s VAL 94 N 1.50 3.46 0.19 2.92 1.01 -1.26 -0.45 120.40 127.77 1ie4 s VAL 94 Ca 0.01 -0.52 -0.17 0.00 0.00 0.00 0.00 61.98 61.31 1ie4 s VAL 94 Cb -0.15 -2.48 0.03 0.00 0.00 0.00 0.00 36.38 33.78 1ie4 s VAL 94 CO -0.09 0.52 0.50 0.72 0.00 0.00 0.00 175.10 176.75 1ie4 s PHE 95 N 0.23 -0.09 -0.12 5.22 -0.71 -0.47 -4.99 117.98 117.05 1ie4 s PHE 95 Ca -0.06 -0.25 -0.09 0.00 -1.04 0.00 0.00 56.93 55.49 1ie4 s PHE 95 Cb -0.15 0.35 -0.04 0.00 -1.21 0.00 0.00 43.02 41.97 1ie4 s PHE 95 CO 0.04 -0.88 0.18 0.99 -1.34 0.00 0.00 175.22 174.21 1ie4 s THR 96 N -3.87 5.42 -0.01 -4.49 2.01 -1.26 0.82 115.64 114.26 1ie4 s THR 96 Ca 0.09 0.30 0.03 0.00 0.31 0.00 0.00 61.69 62.43 1ie4 s THR 96 Cb -0.00 -3.46 -0.01 0.00 0.01 0.00 0.00 72.50 69.03 1ie4 s THR 96 CO -0.03 0.57 -0.11 0.00 -0.69 0.00 0.00 174.62 174.35 1ie4 s ALA 97 N -0.67 0.89 -1.69 7.40 0.00 0.14 -4.82 121.76 123.01 1ie4 s ALA 97 Ca 0.15 -0.47 0.00 0.00 0.00 0.00 0.00 51.96 51.63 1ie4 s ALA 97 Cb -0.12 -0.22 0.00 0.00 0.00 0.00 0.00 23.12 22.78 1ie4 s ALA 97 CO 0.04 0.21 0.00 0.09 0.00 0.00 0.00 175.76 176.10 1ie4 n ASN 98 N 2.77 -4.98 0.12 0.00 3.02 -1.26 -1.29 115.26 113.64 1ie4 n ASN 98 Ca -0.14 0.33 -0.02 0.00 -0.03 0.00 0.00 54.58 54.72 1ie4 n ASN 98 Cb 0.56 -3.97 0.19 0.00 -0.61 0.00 0.00 39.78 35.95 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 0.00 0.11 0.00 6.41 2.03 -1.91 -3.30 116.42 119.76 1ie4 h ASP 99 Ca -0.35 -0.06 0.00 0.00 -0.73 0.00 0.00 57.03 55.89 1ie4 h ASP 99 Cb 1.12 -0.03 0.00 0.00 -0.83 0.00 0.00 39.33 39.59 1ie4 h ASP 99 CO 0.49 0.64 -0.28 -1.28 -1.03 0.00 0.00 179.24 177.78 1ie4 h SER 100 N 0.08 0.00 -5.12 4.15 0.87 -1.98 -3.51 113.55 108.04 1ie4 h SER 100 Ca -0.00 0.00 0.10 0.00 -1.23 0.00 0.00 61.79 60.66 1ie4 h SER 100 Cb 1.00 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.90 1ie4 h SER 100 CO 0.08 0.53 0.33 -0.83 -0.53 0.00 0.00 176.83 176.41 1ie4 s GLY 101 N -3.68 -0.11 -0.07 5.77 0.00 -1.24 -5.12 107.32 102.87 1ie4 s GLY 101 Ca -0.08 -0.19 -0.30 0.00 0.00 0.00 0.00 44.72 44.15 1ie4 s GLY 101 CO 0.12 -0.02 1.62 0.30 0.00 0.00 0.00 173.10 175.12 1ie4 s HIS 102 N -3.58 2.06 0.28 1.90 3.76 -1.26 -4.10 115.29 114.34 1ie4 s HIS 102 Ca 0.12 0.28 0.07 0.00 -0.15 0.00 0.00 55.06 55.38 1ie4 s HIS 102 Cb -0.04 -3.88 -0.06 0.00 1.11 0.00 0.00 32.58 29.71 1ie4 s HIS 102 CO 0.06 -3.61 -0.07 1.03 -0.85 0.00 0.00 174.74 171.30 1ie4 s ARG 103 N 4.01 1.55 -0.19 1.40 1.81 -1.26 -4.46 118.95 121.82 1ie4 s ARG 103 Ca 0.72 -1.78 -0.04 0.00 -1.72 0.00 0.00 55.73 52.91 1ie4 s ARG 103 Cb -0.32 -1.18 -0.02 0.00 -0.45 0.00 0.00 34.95 32.98 1ie4 s ARG 103 CO 0.28 0.05 -0.03 -1.01 -0.68 0.00 0.00 175.30 173.92 1ie4 s HIS 104 N -2.99 3.00 0.02 -0.53 3.76 -0.76 -4.91 115.29 112.88 1ie4 s HIS 104 Ca 0.29 -0.51 0.04 0.00 -0.15 0.00 0.00 55.06 54.73 1ie4 s HIS 104 Cb 0.03 -2.03 -0.03 0.00 1.11 0.00 0.00 32.58 31.65 1ie4 s HIS 104 CO 0.12 -0.23 -0.06 0.71 -0.85 0.00 0.00 174.74 174.43 1ie4 s TYR 105 N 0.85 2.90 -0.15 1.40 1.51 0.11 -1.44 117.35 122.53 1ie4 s TYR 105 Ca -0.00 -0.04 0.00 0.00 -1.01 0.00 0.00 57.07 56.02 1ie4 s TYR 105 Cb -0.14 -1.59 0.03 0.00 -0.11 0.00 0.00 41.96 40.14 1ie4 s TYR 105 CO 0.02 0.39 -0.10 0.99 -1.11 0.00 0.00 175.55 175.74 1ie4 s THR 106 N -1.05 1.33 -0.43 -0.71 2.01 -0.40 -0.85 115.64 115.54 1ie4 s THR 106 Ca 0.18 -0.59 -0.10 0.00 0.31 0.00 0.00 61.69 61.49 1ie4 s THR 106 Cb -0.11 -1.35 0.08 0.00 0.01 0.00 0.00 72.50 71.13 1ie4 s THR 106 CO 0.09 0.32 0.29 -0.63 -0.69 0.00 0.00 174.62 173.99 1ie4 s ILE 107 N 1.57 4.38 -0.02 1.82 1.01 0.27 -1.13 121.20 129.09 1ie4 s ILE 107 Ca 0.03 -1.37 -0.09 0.00 0.00 0.00 0.00 60.65 59.23 1ie4 s ILE 107 Cb -0.14 -3.68 -0.05 0.00 0.01 0.00 0.00 42.46 38.60 1ie4 s ILE 107 CO -0.09 -0.53 0.27 0.00 0.00 0.00 0.00 174.94 174.59 1ie4 s ALA 108 N 1.45 3.82 -0.00 9.38 0.00 -0.28 -1.45 121.76 134.68 1ie4 s ALA 108 Ca 0.03 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.49 1ie4 s ALA 108 Cb -0.23 -2.12 0.01 0.00 0.00 0.00 0.00 23.12 20.78 1ie4 s ALA 108 CO 0.03 0.60 0.00 0.00 0.00 0.00 0.00 175.76 176.39 1ie4 s ALA 109 N -1.19 0.03 -0.26 0.00 0.00 0.11 -0.93 121.76 119.53 1ie4 s ALA 109 Ca 0.24 0.05 0.00 0.00 0.00 0.00 0.00 51.96 52.25 1ie4 s ALA 109 Cb -0.14 -0.05 0.04 0.00 0.00 0.00 0.00 23.12 22.97 1ie4 s ALA 109 CO 0.12 -0.02 -0.08 -1.17 0.00 0.00 0.00 175.76 174.61 1ie4 s LEU 110 N 0.20 3.33 0.14 0.00 2.96 -0.05 -0.52 118.68 124.74 1ie4 s LEU 110 Ca -0.02 -1.14 -0.14 0.00 -0.22 0.00 0.00 54.13 52.61 1ie4 s LEU 110 Cb -0.03 -1.61 -0.07 0.00 0.50 0.00 0.00 46.19 44.99 1ie4 s LEU 110 CO -0.01 -0.17 0.53 -0.76 -1.32 0.00 0.00 176.35 174.63 1ie4 s LEU 111 N 1.22 4.34 -0.15 -0.68 1.43 0.61 -2.42 118.68 123.02 1ie4 s LEU 111 Ca -0.04 1.04 -0.15 0.00 -1.03 0.00 0.00 54.13 53.95 1ie4 s LEU 111 Cb -0.18 -3.24 0.04 0.00 0.03 0.00 0.00 46.19 42.84 1ie4 s LEU 111 CO -0.05 0.11 0.42 -0.55 0.23 0.00 0.00 176.35 176.51 1ie4 s SER 112 N -1.74 -0.43 0.28 2.29 0.15 0.14 -1.34 113.70 113.06 1ie4 s SER 112 Ca 0.37 0.80 -0.06 0.00 0.70 0.00 0.00 55.95 57.77 1ie4 s SER 112 Cb -0.15 0.83 0.51 0.00 -1.71 0.00 0.00 66.02 65.49 1ie4 s SER 112 CO 0.19 -0.17 1.54 -2.65 1.20 0.00 0.00 173.24 173.35 1ie4 n PRO 113 N 2.72 -0.09 -0.16 5.44 -0.02 -1.26 -1.54 135.00 140.10 1ie4 n PRO 113 Ca -0.14 1.53 0.07 0.00 -2.02 0.00 0.00 63.50 62.94 1ie4 n PRO 113 Cb 0.57 -2.30 0.15 0.00 -0.02 0.00 0.00 33.50 31.90 1ie4 n PRO 113 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 1ie4 n TYR 114 N -5.58 0.41 -3.62 6.00 4.02 -1.26 -1.81 117.16 115.31 1ie4 n TYR 114 Ca 0.17 -0.35 -0.11 0.00 -0.01 0.00 0.00 57.90 57.60 1ie4 n TYR 114 Cb 0.54 -0.01 -0.05 0.00 -0.02 0.00 0.00 39.34 39.80 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 -1.06 -0.28 -0.28 7.72 0.15 -0.59 -4.93 113.70 114.43 1ie4 s SER 115 Ca 0.26 -0.17 -0.21 0.00 0.70 0.00 0.00 55.95 56.53 1ie4 s SER 115 Cb 0.14 0.47 0.08 0.00 -1.71 0.00 0.00 66.02 65.00 1ie4 s SER 115 CO 0.19 -0.80 0.75 -0.72 1.20 0.00 0.00 173.24 173.87 1ie4 s TYR 116 N -3.32 -0.85 0.00 3.44 -0.85 -1.26 -0.68 117.35 113.84 1ie4 s TYR 116 Ca -0.00 1.89 0.07 0.00 -0.52 0.00 0.00 57.07 58.51 1ie4 s TYR 116 Cb 0.01 0.42 -0.03 0.00 0.38 0.00 0.00 41.96 42.74 1ie4 s TYR 116 CO -0.09 -0.42 -0.20 -1.54 -1.52 0.00 0.00 175.55 171.79 1ie4 s SER 117 N 0.89 3.62 -0.03 -0.18 1.04 -1.02 -4.98 113.70 113.03 1ie4 s SER 117 Ca -0.04 -0.40 0.03 0.00 0.48 0.00 0.00 55.95 56.02 1ie4 s SER 117 Cb -0.05 -0.57 0.00 0.00 0.10 0.00 0.00 66.02 65.50 1ie4 s SER 117 CO -0.08 0.29 -0.11 0.28 0.98 0.00 0.00 173.24 174.60 1ie4 s THR 118 N -0.79 0.94 0.15 2.02 -1.32 -1.26 -0.87 115.64 114.50 1ie4 s THR 118 Ca 0.12 -0.44 0.07 0.00 -1.21 0.00 0.00 61.69 60.24 1ie4 s THR 118 Cb -0.10 -0.84 -0.04 0.00 -1.51 0.00 0.00 72.50 70.01 1ie4 s THR 118 CO 0.02 0.29 -0.16 -0.89 -2.21 0.00 0.00 174.62 171.67 1ie4 s THR 119 N 0.24 1.59 -0.07 5.08 2.01 -0.11 -5.01 115.64 119.37 1ie4 s THR 119 Ca -0.05 -1.84 0.03 0.00 0.31 0.00 0.00 61.69 60.14 1ie4 s THR 119 Cb -0.10 -1.71 0.01 0.00 0.01 0.00 0.00 72.50 70.70 1ie4 s THR 119 CO 0.01 -0.37 -0.14 0.00 -0.69 0.00 0.00 174.62 173.43 1ie4 s ALA 120 N -2.13 1.36 -0.30 7.40 0.00 -1.26 -1.13 121.76 125.70 1ie4 s ALA 120 Ca 0.13 -0.49 -0.04 0.00 0.00 0.00 0.00 51.96 51.57 1ie4 s ALA 120 Cb -0.05 -0.58 0.04 0.00 0.00 0.00 0.00 23.12 22.52 1ie4 s ALA 120 CO 0.05 0.14 0.03 0.08 0.00 0.00 0.00 175.76 176.06 1ie4 s VAL 121 N 0.58 3.32 -0.25 0.00 1.01 -0.29 -4.97 120.40 119.80 1ie4 s VAL 121 Ca -0.14 -1.14 -0.09 0.00 0.00 0.00 0.00 61.98 60.61 1ie4 s VAL 121 Cb -0.16 -2.83 -0.04 0.00 0.00 0.00 0.00 36.38 33.36 1ie4 s VAL 121 CO 0.04 -0.04 0.12 -0.69 0.00 0.00 0.00 175.10 174.53 1ie4 s VAL 122 N 1.34 4.82 -0.05 2.92 1.01 -1.26 -1.28 120.40 127.90 1ie4 s VAL 122 Ca -0.02 -0.00 0.02 0.00 0.00 0.00 0.00 61.98 61.98 1ie4 s VAL 122 Cb -0.19 -3.25 0.01 0.00 0.00 0.00 0.00 36.38 32.95 1ie4 s VAL 122 CO -0.00 0.33 -0.11 -0.44 0.00 0.00 0.00 175.10 174.88 1ie4 s SER 123 N 1.40 1.54 -0.07 3.32 0.01 -0.52 -5.00 113.70 114.37 1ie4 s SER 123 Ca 0.06 -0.25 -0.30 0.00 1.31 0.00 0.00 55.95 56.77 1ie4 s SER 123 Cb -0.15 -0.64 -0.03 0.00 0.21 0.00 0.00 66.02 65.41 1ie4 s SER 123 CO 0.06 0.03 1.22 0.21 0.41 0.00 0.00 173.24 175.17 1ie4 s ASN 124 N 0.57 7.02 0.34 2.44 3.84 -1.26 -1.84 114.94 126.05 1ie4 s ASN 124 Ca -0.11 1.81 0.08 0.00 0.21 0.00 0.00 52.86 54.85 1ie4 s ASN 124 Cb -0.14 -2.55 0.63 0.00 -0.55 0.00 0.00 41.25 38.64 1ie4 s ASN 124 CO 0.02 -0.62 1.81 1.55 -2.79 0.00 0.00 177.10 177.07 1ie4 h PRO 125 N 7.62 0.24 0.00 0.43 0.13 -1.90 -3.44 132.00 135.07 1ie4 h PRO 125 Ca -0.33 -0.08 -0.16 0.00 -0.87 0.00 0.00 66.00 64.56 1ie4 h PRO 125 Cb 1.15 -0.02 0.02 0.00 0.13 0.00 0.00 31.00 32.28 1ie4 h PRO 125 CO 0.90 0.49 0.00 1.04 -0.23 0.00 0.00 178.00 180.20 1ie4 n GLN 126 N -4.16 0.67 0.00 0.86 1.13 -1.26 -5.03 117.38 109.59 1ie4 n GLN 126 Ca -0.01 -1.00 0.10 0.00 -1.94 0.00 0.00 57.00 54.15 1ie4 n GLN 126 Cb 0.37 -0.14 0.61 0.00 0.11 0.00 0.00 30.24 31.19 1ie4 n GLN 126 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71