#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sm8 s THR 3 N 0.00 4.78 0.08 0.44 2.01 -1.26 -5.13 115.64 116.57 1sm8 s THR 3 Ca 0.00 0.61 0.04 0.00 0.31 0.00 0.00 61.69 62.65 1sm8 s THR 3 Cb 0.00 -3.76 -0.04 0.00 0.01 0.00 0.00 72.50 68.71 1sm8 s THR 3 CO 0.00 -0.61 0.05 0.42 -0.69 0.00 0.00 174.62 173.79 1sm8 s THR 4 N -2.48 4.32 -0.25 -0.82 -4.23 -1.26 -5.10 115.64 105.83 1sm8 s THR 4 Ca 0.51 -0.86 0.00 0.00 -1.18 0.00 0.00 61.69 60.17 1sm8 s THR 4 Cb -0.10 -3.08 0.07 0.00 1.34 0.00 0.00 72.50 70.73 1sm8 s THR 4 CO 0.34 0.12 -0.02 -0.22 -0.54 0.00 0.00 174.62 174.30 1sm8 s LEU 5 N -2.37 2.56 -0.06 4.79 2.96 -1.26 -4.87 118.68 120.44 1sm8 s LEU 5 Ca 0.28 -1.26 -0.30 0.00 -0.22 0.00 0.00 54.13 52.63 1sm8 s LEU 5 Cb -0.12 -1.13 -0.06 0.00 0.50 0.00 0.00 46.19 45.39 1sm8 s LEU 5 CO 0.21 -0.27 1.66 0.00 -1.32 0.00 0.00 176.35 176.63 1sm8 s ALA 6 N 1.42 3.60 -0.04 5.97 0.00 -1.26 -4.88 121.76 126.57 1sm8 s ALA 6 Ca -0.03 0.93 0.04 0.00 0.00 0.00 0.00 51.96 52.90 1sm8 s ALA 6 Cb -0.19 -3.75 -0.00 0.00 0.00 0.00 0.00 23.12 19.18 1sm8 s ALA 6 CO -0.08 -1.42 -0.15 -1.50 0.00 0.00 0.00 175.76 172.60 1sm8 s ILE 7 N 4.10 1.29 -0.19 0.00 2.07 -1.26 -1.34 121.20 125.87 1sm8 s ILE 7 Ca 0.74 -0.63 -0.04 0.00 -1.41 0.00 0.00 60.65 59.30 1sm8 s ILE 7 Cb -0.33 -1.12 -0.02 0.00 0.13 0.00 0.00 42.46 41.12 1sm8 s ILE 7 CO 0.30 0.38 -0.02 -0.69 -1.91 0.00 0.00 174.94 172.99 1sm8 s VAL 8 N 0.11 3.75 -1.09 4.00 1.01 -0.53 -4.99 120.40 122.65 1sm8 s VAL 8 Ca -0.04 -0.39 -0.18 0.00 0.00 0.00 0.00 61.98 61.37 1sm8 s VAL 8 Cb -0.11 -2.68 0.12 0.00 0.00 0.00 0.00 36.38 33.70 1sm8 s VAL 8 CO 0.02 0.44 1.37 -0.13 0.00 0.00 0.00 175.10 176.80 1sm8 s ARG 9 N 0.99 3.80 0.52 2.72 0.52 -1.26 -1.78 118.95 124.46 1sm8 s ARG 9 Ca 0.01 -1.92 0.30 0.00 -0.52 0.00 0.00 55.73 53.60 1sm8 s ARG 9 Cb -0.14 -5.14 1.43 0.00 0.52 0.00 0.00 34.95 31.62 1sm8 s ARG 9 CO 0.01 -1.93 1.87 -0.07 0.02 0.00 0.00 175.30 175.21 1sm8 h LEU 10 N 10.99 0.06 -7.53 2.53 3.38 -1.52 -3.19 115.31 120.02 1sm8 h LEU 10 Ca 0.26 0.01 -0.66 0.00 0.09 0.00 0.00 57.88 57.58 1sm8 h LEU 10 Cb 0.95 -0.00 -0.40 0.00 0.09 0.00 0.00 40.66 41.30 1sm8 h LEU 10 CO 1.26 0.02 -0.62 -0.62 0.09 0.00 0.00 178.44 178.57 1sm8 s ASP 11 N -5.58 4.63 0.21 -0.43 -1.08 -0.74 -4.95 116.67 108.72 1sm8 s ASP 11 Ca -0.05 -2.65 0.12 0.00 -0.52 0.00 0.00 52.55 49.45 1sm8 s ASP 11 Cb 0.22 -1.67 0.67 0.00 -1.46 0.00 0.00 42.92 40.67 1sm8 s ASP 11 CO 0.78 -0.32 1.34 -0.81 0.52 0.00 0.00 175.17 176.68 1sm8 n PRO 12 N 3.62 0.08 0.00 4.34 -0.04 -1.21 -1.81 135.00 139.98 1sm8 n PRO 12 Ca 0.04 0.55 0.12 0.00 -0.04 0.00 0.00 63.50 64.18 1sm8 n PRO 12 Cb 0.37 -1.84 0.70 0.00 -0.04 0.00 0.00 33.50 32.69 1sm8 n PRO 12 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1sm8 n GLY 13 N -1.34 -0.95 3.56 0.55 0.00 -1.26 -4.83 105.19 100.91 1sm8 n GLY 13 Ca -0.01 -0.15 -0.26 0.00 0.00 0.00 0.00 46.02 45.60 1sm8 n GLY 13 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sm8 s LEU 14 N -1.78 2.92 0.60 0.99 1.43 -0.75 -5.04 118.68 117.05 1sm8 s LEU 14 Ca 0.35 -0.64 -0.16 0.00 -1.03 0.00 0.00 54.13 52.65 1sm8 s LEU 14 Cb 0.16 -1.58 -0.03 0.00 0.03 0.00 0.00 46.19 44.77 1sm8 s LEU 14 CO 0.27 0.09 1.08 -2.84 0.23 0.00 0.00 176.35 175.18 1sm8 s PRO 15 N -2.96 3.21 0.05 1.29 0.02 -1.26 -4.96 135.00 130.39 1sm8 s PRO 15 Ca 0.26 1.33 -0.31 0.00 0.02 0.00 0.00 61.00 62.30 1sm8 s PRO 15 Cb -0.08 -2.01 -0.06 0.00 0.02 0.00 0.00 34.50 32.37 1sm8 s PRO 15 CO 0.15 -0.91 1.23 -1.17 -0.33 0.00 0.00 177.00 175.96 1sm8 s LEU 16 N -4.42 4.36 0.37 -5.54 2.96 -1.26 -4.89 118.68 110.26 1sm8 s LEU 16 Ca 0.66 2.03 -0.24 0.00 -0.22 0.00 0.00 54.13 56.36 1sm8 s LEU 16 Cb -0.18 -3.58 -0.13 0.00 0.50 0.00 0.00 46.19 42.80 1sm8 s LEU 16 CO 0.35 -0.51 0.70 -2.65 -1.32 0.00 0.00 176.35 172.92 1sm8 n PRO 17 N 4.12 0.77 -3.90 0.98 -0.02 -1.26 -4.97 135.00 130.72 1sm8 n PRO 17 Ca 0.10 0.28 -0.10 0.00 -2.02 0.00 0.00 63.50 61.75 1sm8 n PRO 17 Cb 0.46 -1.60 -0.10 0.00 -0.02 0.00 0.00 33.50 32.24 1sm8 n PRO 17 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1sm8 s SER 18 N -0.85 0.09 -0.46 2.55 1.04 -1.26 -4.95 113.70 109.87 1sm8 s SER 18 Ca 0.62 -0.32 -0.28 0.00 0.48 0.00 0.00 55.95 56.46 1sm8 s SER 18 Cb -0.65 0.19 0.03 0.00 0.10 0.00 0.00 66.02 65.69 1sm8 s SER 18 CO 0.58 -0.39 1.08 -0.60 0.98 0.00 0.00 173.24 174.89 1sm8 s ARG 19 N -1.64 3.72 0.12 4.02 3.52 -1.26 -3.50 118.95 123.93 1sm8 s ARG 19 Ca -0.13 0.53 -0.32 0.00 -0.13 0.00 0.00 55.73 55.68 1sm8 s ARG 19 Cb -0.07 -3.89 -0.11 0.00 -1.56 0.00 0.00 34.95 29.32 1sm8 s ARG 19 CO 0.00 -1.29 1.52 0.00 -0.81 0.00 0.00 175.30 174.72 1sm8 h ALA 20 N 9.07 -0.82 -2.52 6.12 0.00 -1.93 -3.44 119.26 125.74 1sm8 h ALA 20 Ca -0.23 -0.03 -0.44 0.00 0.00 0.00 0.00 54.91 54.21 1sm8 h ALA 20 Cb 1.06 1.06 -0.16 0.00 0.00 0.00 0.00 17.79 19.75 1sm8 h ALA 20 CO 1.09 -1.04 -0.75 -1.01 0.00 0.00 0.00 179.25 177.54 1sm8 s HIS 21 N -5.55 1.59 0.50 0.00 3.76 -1.26 -5.06 115.29 109.28 1sm8 s HIS 21 Ca -0.14 -0.57 -0.23 0.00 -0.15 0.00 0.00 55.06 53.97 1sm8 s HIS 21 Cb 0.07 -0.78 -0.07 0.00 1.11 0.00 0.00 32.58 32.92 1sm8 s HIS 21 CO 0.58 0.26 1.25 -0.25 -0.85 0.00 0.00 174.74 175.74 1sm8 n ASP 22 N -0.00 2.30 0.00 1.40 8.00 -1.26 -0.82 116.55 126.16 1sm8 n ASP 22 Ca -0.11 1.01 0.00 0.00 0.71 0.00 0.00 54.79 56.40 1sm8 n ASP 22 Cb 0.59 -1.51 0.00 0.00 -0.02 0.00 0.00 41.12 40.18 1sm8 n ASP 22 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1sm8 n GLY 23 N 0.87 2.89 3.67 0.44 0.00 -1.26 -4.97 105.19 106.83 1sm8 n GLY 23 Ca 0.09 0.00 -0.50 0.00 0.00 0.00 0.00 46.02 45.61 1sm8 n GLY 23 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1sm8 n ASP 24 N 0.33 2.84 -0.21 1.61 9.92 -0.00 -4.85 116.55 126.18 1sm8 n ASP 24 Ca 0.00 1.05 0.01 0.00 -0.53 0.00 0.00 54.79 55.32 1sm8 n ASP 24 Cb 0.00 -1.32 0.12 0.00 -0.64 0.00 0.00 41.12 39.28 1sm8 n ASP 24 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1sm8 h ALA 25 N 7.00 0.76 -4.37 2.24 0.00 -1.93 -3.46 119.26 119.50 1sm8 h ALA 25 Ca -0.47 0.13 -0.31 0.00 0.00 0.00 0.00 54.91 54.25 1sm8 h ALA 25 Cb 1.29 0.16 -0.07 0.00 0.00 0.00 0.00 17.79 19.17 1sm8 h ALA 25 CO 0.90 -0.28 -0.25 0.41 0.00 0.00 0.00 179.25 180.03 1sm8 n GLY 26 N -1.32 3.74 3.19 0.00 0.00 -1.26 -4.46 105.19 105.08 1sm8 n GLY 26 Ca 0.10 -2.13 -0.29 0.00 0.00 0.00 0.00 46.02 43.69 1sm8 n GLY 26 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1sm8 s VAL 27 N -2.19 1.76 0.29 1.61 -7.23 -0.73 -4.48 120.40 109.43 1sm8 s VAL 27 Ca 0.06 -0.88 -0.29 0.00 -1.81 0.00 0.00 61.98 59.06 1sm8 s VAL 27 Cb 0.00 -1.51 -0.10 0.00 0.56 0.00 0.00 36.38 35.33 1sm8 s VAL 27 CO 0.05 0.49 1.28 -1.81 -0.31 0.00 0.00 175.10 174.80 1sm8 s ASP 28 N 0.12 6.87 -0.17 4.85 1.01 -1.23 -0.70 116.67 127.42 1sm8 s ASP 28 Ca -0.09 2.57 -0.08 0.00 0.71 0.00 0.00 52.55 55.66 1sm8 s ASP 28 Cb -0.14 -2.64 -0.04 0.00 1.01 0.00 0.00 42.92 41.10 1sm8 s ASP 28 CO 0.05 -0.48 0.11 -0.76 0.21 0.00 0.00 175.17 174.30 1sm8 s LEU 29 N -1.35 4.14 0.49 1.23 1.43 0.80 -4.19 118.68 121.23 1sm8 s LEU 29 Ca 0.50 0.26 -0.03 0.00 -1.03 0.00 0.00 54.13 53.84 1sm8 s LEU 29 Cb -0.38 -2.04 -0.01 0.00 0.03 0.00 0.00 46.19 43.79 1sm8 s LEU 29 CO 0.48 0.25 0.75 -0.31 0.23 0.00 0.00 176.35 177.75 1sm8 s TYR 30 N -0.08 3.33 -0.15 0.29 1.51 -1.26 -1.04 117.35 119.95 1sm8 s TYR 30 Ca 0.09 0.48 -0.12 0.00 -1.01 0.00 0.00 57.07 56.52 1sm8 s TYR 30 Cb -0.12 -2.40 -0.05 0.00 -0.11 0.00 0.00 41.96 39.29 1sm8 s TYR 30 CO 0.00 -0.44 0.24 0.45 -1.11 0.00 0.00 175.55 174.70 1sm8 s SER 31 N -4.20 6.41 0.00 2.29 0.15 -0.25 -4.32 113.70 113.77 1sm8 s SER 31 Ca 0.49 0.48 0.27 0.00 0.70 0.00 0.00 55.95 57.89 1sm8 s SER 31 Cb -0.10 -2.15 0.90 0.00 -1.71 0.00 0.00 66.02 62.96 1sm8 s SER 31 CO 0.41 0.19 1.68 0.00 1.20 0.00 0.00 173.24 176.73 1sm8 n ALA 32 N 3.13 2.95 -2.22 5.45 0.00 -0.26 -0.63 120.51 128.92 1sm8 n ALA 32 Ca -0.14 -0.24 -0.13 0.00 0.00 0.00 0.00 53.44 52.93 1sm8 n ALA 32 Cb 0.52 -1.29 -0.10 0.00 0.00 0.00 0.00 19.45 18.59 1sm8 n ALA 32 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1sm8 s GLU 33 N -2.91 1.05 -0.24 0.00 -1.05 -1.26 -4.82 118.70 109.47 1sm8 s GLU 33 Ca 0.15 -1.49 -0.11 0.00 -0.15 0.00 0.00 54.97 53.37 1sm8 s GLU 33 Cb 0.18 -0.24 -0.05 0.00 -0.44 0.00 0.00 34.13 33.59 1sm8 s GLU 33 CO 0.60 -0.11 0.16 -0.51 0.95 0.00 0.00 175.26 176.34 1sm8 s ASP 34 N -3.14 6.13 -0.02 0.83 1.01 -1.26 -2.77 116.67 117.45 1sm8 s ASP 34 Ca 0.22 0.13 -0.09 0.00 0.71 0.00 0.00 52.55 53.52 1sm8 s ASP 34 Cb 0.06 -2.10 0.01 0.00 1.01 0.00 0.00 42.92 41.89 1sm8 s ASP 34 CO 0.02 0.08 0.19 -0.69 0.21 0.00 0.00 175.17 174.98 1sm8 s VAL 35 N 0.99 0.06 -0.17 -1.27 1.01 0.24 -4.95 120.40 116.31 1sm8 s VAL 35 Ca 0.08 -0.48 -0.01 0.00 0.00 0.00 0.00 61.98 61.57 1sm8 s VAL 35 Cb -0.13 -0.44 0.00 0.00 0.00 0.00 0.00 36.38 35.81 1sm8 s VAL 35 CO 0.04 -0.27 -0.14 -0.70 0.00 0.00 0.00 175.10 174.04 1sm8 s GLU 36 N -1.02 3.21 -0.28 2.72 2.12 -1.26 0.64 118.70 124.83 1sm8 s GLU 36 Ca -0.11 -0.73 -0.10 0.00 0.36 0.00 0.00 54.97 54.39 1sm8 s GLU 36 Cb -0.06 -2.70 -0.03 0.00 0.26 0.00 0.00 34.13 31.60 1sm8 s GLU 36 CO 0.02 -0.07 0.15 -0.51 -0.54 0.00 0.00 175.26 174.31 1sm8 s LEU 37 N 1.04 3.90 0.57 2.70 1.43 -0.02 -4.95 118.68 123.36 1sm8 s LEU 37 Ca -0.01 -0.22 -0.16 0.00 -1.03 0.00 0.00 54.13 52.72 1sm8 s LEU 37 Cb -0.15 -2.03 -0.05 0.00 0.03 0.00 0.00 46.19 43.99 1sm8 s LEU 37 CO -0.03 -0.09 1.04 0.00 0.23 0.00 0.00 176.35 177.49 1sm8 s ALA 38 N 1.68 2.84 -0.35 4.21 0.00 -1.26 -1.22 121.76 127.66 1sm8 s ALA 38 Ca 0.06 0.32 -0.40 0.00 0.00 0.00 0.00 51.96 51.94 1sm8 s ALA 38 Cb -0.16 -3.19 -0.15 0.00 0.00 0.00 0.00 23.12 19.61 1sm8 s ALA 38 CO 0.08 -0.64 1.94 -2.30 0.00 0.00 0.00 175.76 174.83 1sm8 n PRO 39 N -1.93 0.88 0.00 0.00 -0.02 -1.26 0.26 135.00 132.93 1sm8 n PRO 39 Ca 0.08 0.29 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 1sm8 n PRO 39 Cb 0.53 -2.08 0.00 0.00 -0.02 0.00 0.00 33.50 31.93 1sm8 n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1sm8 n GLY 40 N 5.46 1.65 3.89 -1.23 0.00 -0.59 -5.00 105.19 109.37 1sm8 n GLY 40 Ca 0.36 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.09 1sm8 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1sm8 s ARG 41 N -0.61 3.69 0.48 1.61 1.81 0.14 -4.77 118.95 121.30 1sm8 s ARG 41 Ca 0.00 0.30 0.02 0.00 -1.72 0.00 0.00 55.73 54.33 1sm8 s ARG 41 Cb 0.00 -2.44 -0.01 0.00 -0.45 0.00 0.00 34.95 32.04 1sm8 s ARG 41 CO 0.00 -0.02 0.05 -0.98 -0.68 0.00 0.00 175.30 173.67 1sm8 s ARG 42 N -3.98 2.12 -0.28 3.54 1.70 -1.26 -1.69 118.95 119.09 1sm8 s ARG 42 Ca 0.49 -2.34 -0.25 0.00 -0.47 0.00 0.00 55.73 53.16 1sm8 s ARG 42 Cb -0.10 -1.22 0.12 0.00 -0.57 0.00 0.00 34.95 33.18 1sm8 s ARG 42 CO 0.34 -0.41 1.04 0.00 -1.08 0.00 0.00 175.30 175.19 1sm8 s ALA 43 N -2.98 -1.98 -0.47 7.88 0.00 0.02 -4.96 121.76 119.27 1sm8 s ALA 43 Ca 0.11 1.88 -0.21 0.00 0.00 0.00 0.00 51.96 53.73 1sm8 s ALA 43 Cb 0.02 -1.45 0.03 0.00 0.00 0.00 0.00 23.12 21.72 1sm8 s ALA 43 CO 0.06 -0.23 0.70 -1.17 0.00 0.00 0.00 175.76 175.12 1sm8 s LEU 44 N 0.23 4.51 -0.19 0.00 2.96 -1.26 -0.83 118.68 124.10 1sm8 s LEU 44 Ca 0.03 -0.42 -0.07 0.00 -0.22 0.00 0.00 54.13 53.45 1sm8 s LEU 44 Cb -0.05 -2.72 -0.04 0.00 0.50 0.00 0.00 46.19 43.88 1sm8 s LEU 44 CO -0.06 -0.88 0.04 -0.69 -1.32 0.00 0.00 176.35 173.44 1sm8 s VAL 45 N 3.00 4.52 0.31 1.68 1.01 0.14 -4.89 120.40 126.17 1sm8 s VAL 45 Ca 0.23 -0.12 -0.29 0.00 0.00 0.00 0.00 61.98 61.80 1sm8 s VAL 45 Cb -0.15 -3.04 -0.10 0.00 0.00 0.00 0.00 36.38 33.10 1sm8 s VAL 45 CO 0.18 0.44 1.16 -0.13 0.00 0.00 0.00 175.10 176.76 1sm8 s ARG 46 N 0.59 4.50 0.00 2.72 0.52 -1.26 -0.44 118.95 125.58 1sm8 s ARG 46 Ca 0.02 1.92 0.20 0.00 -0.52 0.00 0.00 55.73 57.35 1sm8 s ARG 46 Cb -0.13 -3.10 0.08 0.00 0.52 0.00 0.00 34.95 32.32 1sm8 s ARG 46 CO 0.02 0.05 1.07 0.25 0.02 0.00 0.00 175.30 176.71 1sm8 n THR 47 N 0.95 0.00 -1.25 0.02 -2.24 -0.87 -1.11 114.28 109.78 1sm8 n THR 47 Ca -0.00 -0.40 -0.09 0.00 -2.27 0.00 0.00 64.05 61.30 1sm8 n THR 47 Cb 0.44 1.33 -0.04 0.00 -2.10 0.00 0.00 70.33 69.97 1sm8 n THR 47 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1sm8 n GLY 48 N 1.24 1.03 3.20 3.38 0.00 -1.26 -4.52 105.19 108.26 1sm8 n GLY 48 Ca 0.10 -0.52 -0.11 0.00 0.00 0.00 0.00 46.02 45.49 1sm8 n GLY 48 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1sm8 s VAL 49 N -2.27 0.10 0.06 1.61 -7.23 -1.26 -1.26 120.40 110.16 1sm8 s VAL 49 Ca 0.00 -0.80 0.04 0.00 -1.81 0.00 0.00 61.98 59.41 1sm8 s VAL 49 Cb 0.00 -0.90 -0.03 0.00 0.56 0.00 0.00 36.38 36.02 1sm8 s VAL 49 CO 0.00 -0.44 -0.12 0.00 -0.31 0.00 0.00 175.10 174.23 1sm8 s ALA 50 N -2.48 0.99 0.15 1.32 0.00 -0.73 -0.45 121.76 120.55 1sm8 s ALA 50 Ca -0.06 -0.92 -0.00 0.00 0.00 0.00 0.00 51.96 50.98 1sm8 s ALA 50 Cb -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 23.12 23.01 1sm8 s ALA 50 CO -0.03 0.11 0.05 0.14 0.00 0.00 0.00 175.76 176.03 1sm8 s VAL 51 N -1.29 0.24 -0.67 0.00 -7.23 -1.26 -1.46 120.40 108.73 1sm8 s VAL 51 Ca -0.04 -1.93 0.05 0.00 -1.81 0.00 0.00 61.98 58.24 1sm8 s VAL 51 Cb -0.10 -2.11 0.17 0.00 0.56 0.00 0.00 36.38 34.90 1sm8 s VAL 51 CO 0.02 -0.43 0.47 0.00 -0.31 0.00 0.00 175.10 174.85 1sm8 s ALA 52 N -3.96 3.60 0.18 1.32 0.00 -0.45 -4.62 121.76 117.83 1sm8 s ALA 52 Ca 0.25 -3.70 -0.32 0.00 0.00 0.00 0.00 51.96 48.20 1sm8 s ALA 52 Cb 0.07 -2.12 -0.11 0.00 0.00 0.00 0.00 23.12 20.96 1sm8 s ALA 52 CO 0.03 -2.08 1.73 0.08 0.00 0.00 0.00 175.76 175.52 1sm8 s VAL 53 N -1.26 2.27 0.55 0.00 1.01 -1.25 -4.43 120.40 117.29 1sm8 s VAL 53 Ca 0.25 0.10 -0.20 0.00 0.00 0.00 0.00 61.98 62.12 1sm8 s VAL 53 Cb -0.06 -3.06 -0.06 0.00 0.00 0.00 0.00 36.38 33.20 1sm8 s VAL 53 CO -0.16 0.01 1.01 -2.65 0.00 0.00 0.00 175.10 173.31 1sm8 n PRO 54 N 4.50 1.10 -1.76 2.72 -0.02 -1.26 -4.29 135.00 135.98 1sm8 n PRO 54 Ca 0.16 0.41 -0.39 0.00 -2.02 0.00 0.00 63.50 61.67 1sm8 n PRO 54 Cb 0.37 -2.18 0.04 0.00 -0.02 0.00 0.00 33.50 31.70 1sm8 n PRO 54 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 1sm8 s PHE 55 N -1.44 2.28 0.00 6.00 5.36 -1.26 -1.16 117.98 127.75 1sm8 s PHE 55 Ca 0.72 1.34 0.00 0.00 -0.96 0.00 0.00 56.93 58.03 1sm8 s PHE 55 Cb -0.45 -3.85 0.00 0.00 -0.34 0.00 0.00 43.02 38.39 1sm8 s PHE 55 CO 0.50 -2.99 0.00 0.41 -1.46 0.00 0.00 175.22 171.68 1sm8 n GLY 56 N 0.71 0.89 1.86 13.12 0.00 -1.26 -4.99 105.19 115.52 1sm8 n GLY 56 Ca 0.10 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.96 1sm8 n GLY 56 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1sm8 n MET 57 N -2.18 1.13 -3.55 1.61 2.81 -0.31 -1.23 117.12 115.39 1sm8 n MET 57 Ca 0.00 -1.90 -0.16 0.00 -1.81 0.00 0.00 57.70 53.83 1sm8 n MET 57 Cb 0.00 0.69 -0.06 0.00 -0.71 0.00 0.00 33.22 33.14 1sm8 n MET 57 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1sm8 s VAL 58 N -2.11 0.00 0.01 2.03 0.11 0.12 -4.40 120.40 116.17 1sm8 s VAL 58 Ca 0.04 0.00 -0.04 0.00 -2.93 0.00 0.00 61.98 59.05 1sm8 s VAL 58 Cb 0.00 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.81 1sm8 s VAL 58 CO 0.03 0.00 0.23 -0.83 -3.33 0.00 0.00 175.10 171.20 1sm8 s GLY 59 N -0.82 2.21 -0.13 6.54 0.00 0.24 -2.22 107.32 113.13 1sm8 s GLY 59 Ca -0.07 -0.68 -0.03 0.00 0.00 0.00 0.00 44.72 43.94 1sm8 s GLY 59 CO 0.06 -0.55 0.04 1.08 0.00 0.00 0.00 173.10 173.73 1sm8 s LEU 60 N -1.95 0.68 -0.44 0.66 1.43 -0.72 -0.17 118.68 118.17 1sm8 s LEU 60 Ca 0.29 -0.44 -0.24 0.00 -1.03 0.00 0.00 54.13 52.71 1sm8 s LEU 60 Cb -0.13 -0.41 0.02 0.00 0.03 0.00 0.00 46.19 45.71 1sm8 s LEU 60 CO 0.19 -0.28 0.83 -0.69 0.23 0.00 0.00 176.35 176.63 1sm8 s VAL 61 N 2.00 4.60 0.12 -1.59 1.01 -0.05 -1.33 120.40 125.16 1sm8 s VAL 61 Ca 0.02 0.59 0.04 0.00 0.00 0.00 0.00 61.98 62.64 1sm8 s VAL 61 Cb -0.15 -4.34 -0.04 0.00 0.00 0.00 0.00 36.38 31.85 1sm8 s VAL 61 CO -0.07 -0.72 0.08 -1.00 0.00 0.00 0.00 175.10 173.40 1sm8 s HIS 62 N 3.41 3.12 0.48 5.22 3.76 0.15 -1.14 115.29 130.29 1sm8 s HIS 62 Ca 0.32 0.01 -0.19 0.00 -0.15 0.00 0.00 55.06 55.06 1sm8 s HIS 62 Cb -0.12 -1.55 -0.09 0.00 1.11 0.00 0.00 32.58 31.93 1sm8 s HIS 62 CO 0.23 0.51 0.98 -2.14 -0.85 0.00 0.00 174.74 173.47 1sm8 s PRO 63 N -2.68 4.01 -0.16 8.40 0.02 -1.26 -1.18 135.00 142.15 1sm8 s PRO 63 Ca 0.29 1.08 -0.24 0.00 0.02 0.00 0.00 61.00 62.15 1sm8 s PRO 63 Cb -0.11 -2.14 -0.02 0.00 0.02 0.00 0.00 34.50 32.25 1sm8 s PRO 63 CO 0.22 -0.22 0.78 1.03 -0.33 0.00 0.00 177.00 178.47 1sm8 s ARG 64 N -3.61 4.29 0.41 5.54 0.52 -1.26 -4.80 118.95 120.04 1sm8 s ARG 64 Ca 0.61 0.92 0.08 0.00 -0.52 0.00 0.00 55.73 56.82 1sm8 s ARG 64 Cb -0.11 -3.56 0.87 0.00 0.52 0.00 0.00 34.95 32.67 1sm8 s ARG 64 CO 0.23 -0.27 2.03 0.66 0.02 0.00 0.00 175.30 177.97 1sm8 h SER 65 N 7.31 0.39 0.88 0.23 4.64 -1.95 -1.69 113.55 123.36 1sm8 h SER 65 Ca -0.31 -0.02 -0.04 0.00 -0.47 0.00 0.00 61.79 60.94 1sm8 h SER 65 Cb 1.14 -0.10 0.01 0.00 -0.31 0.00 0.00 62.40 63.14 1sm8 h SER 65 CO 0.81 0.33 -0.42 1.23 -0.87 0.00 0.00 176.83 177.91 1sm8 h GLY 66 N 0.54 -1.23 1.08 -0.77 0.00 -1.99 -2.40 103.07 98.30 1sm8 h GLY 66 Ca 0.11 0.46 0.06 0.00 0.00 0.00 0.00 47.33 47.96 1sm8 h GLY 66 CO -0.02 -0.45 0.47 1.41 0.00 0.00 0.00 176.54 177.95 1sm8 h LEU 67 N -1.27 0.68 -0.49 3.11 -0.00 -1.91 -1.32 115.31 114.11 1sm8 h LEU 67 Ca -0.12 0.00 0.05 0.00 -0.00 0.00 0.00 57.88 57.81 1sm8 h LEU 67 Cb 0.91 -0.15 -0.05 0.00 -0.00 0.00 0.00 40.66 41.37 1sm8 h LEU 67 CO 0.20 0.44 0.22 0.00 -0.00 0.00 0.00 178.44 179.30 1sm8 h ALA 68 N 1.61 0.61 0.22 1.53 0.00 -1.17 -1.28 119.26 120.77 1sm8 h ALA 68 Ca 0.30 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 1sm8 h ALA 68 Cb 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1sm8 h ALA 68 CO -0.10 -0.15 -0.11 1.15 0.00 0.00 0.00 179.25 180.05 1sm8 h THR 69 N 0.43 0.27 -0.63 0.00 2.02 -0.83 -1.74 112.91 112.44 1sm8 h THR 69 Ca 0.22 -0.91 0.17 0.00 0.77 0.00 0.00 66.41 66.66 1sm8 h THR 69 Cb 0.17 0.48 -0.03 0.00 -1.74 0.00 0.00 68.15 67.03 1sm8 h THR 69 CO -0.18 0.08 0.45 0.03 0.37 0.00 0.00 175.52 176.27 1sm8 h ARG 70 N -1.03 0.08 0.00 6.66 3.08 -1.27 -3.30 114.38 118.59 1sm8 h ARG 70 Ca -0.03 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.01 1sm8 h ARG 70 Cb 0.36 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.39 1sm8 h ARG 70 CO 0.05 0.05 0.00 1.33 -1.07 0.00 0.00 179.97 180.33 1sm8 n VAL 71 N -4.38 0.04 -1.77 2.04 0.24 -0.49 -5.03 118.33 108.98 1sm8 n VAL 71 Ca 0.12 -0.11 -0.10 0.00 -2.04 0.00 0.00 64.34 62.21 1sm8 n VAL 71 Cb 0.65 1.62 -0.02 0.00 -1.47 0.00 0.00 33.84 34.62 1sm8 n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1sm8 n GLY 72 N -0.02 0.52 3.67 7.63 0.00 -0.65 -4.35 105.19 111.99 1sm8 n GLY 72 Ca 0.00 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.09 1sm8 n GLY 72 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1sm8 s LEU 73 N -2.62 4.18 0.00 0.99 2.96 -1.22 0.75 118.68 123.72 1sm8 s LEU 73 Ca 0.00 1.32 0.02 0.00 -0.22 0.00 0.00 54.13 55.26 1sm8 s LEU 73 Cb 0.00 -3.39 -0.01 0.00 0.50 0.00 0.00 46.19 43.29 1sm8 s LEU 73 CO 0.00 -0.46 0.09 -0.24 -1.32 0.00 0.00 176.35 174.42 1sm8 n SER 74 N 5.36 0.41 -4.04 3.68 2.88 -0.25 -3.86 113.62 117.80 1sm8 n SER 74 Ca 0.07 -1.91 -0.29 0.00 -1.33 0.00 0.00 58.87 55.41 1sm8 n SER 74 Cb 0.48 0.56 -0.17 0.00 -0.75 0.00 0.00 64.21 64.34 1sm8 n SER 74 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 1sm8 s ILE 75 N -2.37 1.52 0.19 2.46 1.01 -1.26 -1.24 121.20 121.50 1sm8 s ILE 75 Ca 0.13 -0.63 -0.12 0.00 0.00 0.00 0.00 60.65 60.03 1sm8 s ILE 75 Cb 0.01 -1.41 0.10 0.00 0.01 0.00 0.00 42.46 41.17 1sm8 s ILE 75 CO 0.09 0.45 1.77 0.58 0.00 0.00 0.00 174.94 177.82 1sm8 h VAL 76 N 6.01 0.88 -0.49 2.92 2.07 -1.66 -2.65 116.25 123.33 1sm8 h VAL 76 Ca -0.34 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1sm8 h VAL 76 Cb 1.16 0.40 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 1sm8 h VAL 76 CO 0.50 0.08 0.00 -0.46 0.02 0.00 0.00 177.57 177.71 1sm8 n ASN 77 N -4.94 4.48 -4.73 0.57 6.94 -1.26 -4.98 115.26 111.33 1sm8 n ASN 77 Ca 0.06 -2.59 -0.42 0.00 -0.02 0.00 0.00 54.58 51.60 1sm8 n ASN 77 Cb 0.19 -0.60 -0.02 0.00 -2.36 0.00 0.00 39.78 36.99 1sm8 n ASN 77 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1sm8 n SER 78 N 0.66 3.83 -4.76 0.53 2.88 -1.00 -3.23 113.62 112.52 1sm8 n SER 78 Ca 0.22 1.11 -0.39 0.00 -1.33 0.00 0.00 58.87 58.48 1sm8 n SER 78 Cb 0.91 -1.57 -0.05 0.00 -0.75 0.00 0.00 64.21 62.74 1sm8 n SER 78 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1sm8 s PRO 79 N 0.14 4.62 0.18 -1.46 0.04 -1.26 -5.09 135.00 132.18 1sm8 s PRO 79 Ca 0.69 1.58 -0.30 0.00 0.04 0.00 0.00 61.00 63.00 1sm8 s PRO 79 Cb -0.51 -3.05 -0.08 0.00 0.04 0.00 0.00 34.50 30.89 1sm8 s PRO 79 CO 0.42 0.26 1.30 0.20 0.04 0.00 0.00 177.00 179.23 1sm8 s GLY 80 N -1.21 2.43 -0.45 0.56 0.00 -0.29 -4.80 107.32 103.56 1sm8 s GLY 80 Ca 0.46 1.08 -0.14 0.00 0.00 0.00 0.00 44.72 46.12 1sm8 s GLY 80 CO 0.33 2.07 0.36 -1.59 0.00 0.00 0.00 173.10 174.27 1sm8 s THR 81 N 0.26 5.08 -0.60 0.90 2.01 -1.26 -0.87 115.64 121.16 1sm8 s THR 81 Ca 0.57 -1.04 -0.17 0.00 0.31 0.00 0.00 61.69 61.36 1sm8 s THR 81 Cb -0.36 -4.01 0.13 0.00 0.01 0.00 0.00 72.50 68.27 1sm8 s THR 81 CO 0.37 -0.51 0.63 -0.63 -0.69 0.00 0.00 174.62 173.78 1sm8 s ILE 82 N 1.62 5.06 0.65 1.82 -1.09 0.76 -4.95 121.20 125.07 1sm8 s ILE 82 Ca 0.04 -1.36 -0.17 0.00 -2.23 0.00 0.00 60.65 56.92 1sm8 s ILE 82 Cb -0.23 -4.43 -0.01 0.00 -1.58 0.00 0.00 42.46 36.21 1sm8 s ILE 82 CO 0.07 -1.01 1.22 -1.81 -1.23 0.00 0.00 174.94 172.18 1sm8 s ASP 83 N 3.50 4.76 0.40 3.58 1.01 -1.26 -0.60 116.67 128.07 1sm8 s ASP 83 Ca 0.09 2.42 0.11 0.00 0.71 0.00 0.00 52.55 55.87 1sm8 s ASP 83 Cb -0.25 -2.60 0.91 0.00 1.01 0.00 0.00 42.92 41.99 1sm8 s ASP 83 CO 0.03 -1.88 1.95 0.00 0.21 0.00 0.00 175.17 175.48 1sm8 h ALA 84 N 0.44 1.90 0.00 5.23 0.00 -1.77 -2.32 119.26 122.73 1sm8 h ALA 84 Ca -0.50 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1sm8 h ALA 84 Cb 1.30 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.97 1sm8 h ALA 84 CO 0.53 -0.04 -0.37 0.78 0.00 0.00 0.00 179.25 180.15 1sm8 h GLY 85 N 0.56 0.00 -5.40 0.00 0.00 -1.92 -3.33 103.07 92.98 1sm8 h GLY 85 Ca 0.32 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 47.08 1sm8 h GLY 85 CO -0.10 0.00 1.11 2.98 0.00 0.00 0.00 176.54 180.53 1sm8 n TYR 86 N -2.60 2.44 0.12 5.60 9.36 -0.88 -4.84 117.16 126.37 1sm8 n TYR 86 Ca 0.03 -0.12 0.01 0.00 3.32 0.00 0.00 57.90 61.15 1sm8 n TYR 86 Cb 0.49 -2.71 0.01 0.00 -0.63 0.00 0.00 39.34 36.50 1sm8 n TYR 86 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1sm8 n ARG 87 N 6.36 1.06 -0.37 2.98 5.12 -1.26 -4.69 116.66 125.86 1sm8 n ARG 87 Ca 0.20 -0.51 -0.12 0.00 -1.93 0.00 0.00 57.85 55.49 1sm8 n ARG 87 Cb 0.34 -0.95 0.11 0.00 -1.16 0.00 0.00 32.46 30.80 1sm8 n ARG 87 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1sm8 n GLY 88 N 0.39 -2.80 3.77 -0.13 0.00 -1.26 -4.77 105.19 100.39 1sm8 n GLY 88 Ca 0.01 -1.43 -0.38 0.00 0.00 0.00 0.00 46.02 44.22 1sm8 n GLY 88 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1sm8 s GLU 89 N -3.98 4.64 -0.22 1.61 2.12 -1.26 -4.50 118.70 117.11 1sm8 s GLU 89 Ca 0.29 1.30 -0.28 0.00 0.36 0.00 0.00 54.97 56.64 1sm8 s GLU 89 Cb -0.03 -3.06 0.00 0.00 0.26 0.00 0.00 34.13 31.30 1sm8 s GLU 89 CO 0.22 0.43 0.97 0.42 -0.54 0.00 0.00 175.26 176.76 1sm8 s ILE 90 N -1.37 4.74 0.05 -3.70 1.01 0.41 -4.99 121.20 117.35 1sm8 s ILE 90 Ca 0.44 1.90 0.08 0.00 0.00 0.00 0.00 60.65 63.06 1sm8 s ILE 90 Cb -0.22 -4.25 -0.03 0.00 0.01 0.00 0.00 42.46 37.97 1sm8 s ILE 90 CO 0.27 -0.12 -0.21 -0.54 0.00 0.00 0.00 174.94 174.33 1sm8 s LYS 91 N 2.93 1.92 -0.22 2.79 1.02 -1.26 -2.05 119.74 124.87 1sm8 s LYS 91 Ca 0.42 -1.06 -0.02 0.00 0.02 0.00 0.00 55.97 55.32 1sm8 s LYS 91 Cb -0.15 -2.10 0.00 0.00 -0.52 0.00 0.00 37.83 35.06 1sm8 s LYS 91 CO 0.08 0.52 -0.08 0.08 -0.92 0.00 0.00 175.35 175.03 1sm8 s VAL 92 N -0.92 3.01 -0.91 3.17 1.01 0.42 -4.90 120.40 121.28 1sm8 s VAL 92 Ca 0.14 -0.68 -0.23 0.00 0.00 0.00 0.00 61.98 61.22 1sm8 s VAL 92 Cb -0.10 -2.38 0.06 0.00 0.00 0.00 0.00 36.38 33.96 1sm8 s VAL 92 CO 0.05 0.41 1.30 0.00 0.00 0.00 0.00 175.10 176.86 1sm8 s ALA 93 N 1.41 2.89 0.44 5.51 0.00 -1.26 -0.68 121.76 130.07 1sm8 s ALA 93 Ca 0.05 -2.15 -0.11 0.00 0.00 0.00 0.00 51.96 49.74 1sm8 s ALA 93 Cb -0.14 -4.31 -0.06 0.00 0.00 0.00 0.00 23.12 18.60 1sm8 s ALA 93 CO -0.06 -3.34 0.82 -0.51 0.00 0.00 0.00 175.76 172.67 1sm8 s LEU 94 N 4.57 3.76 -0.12 0.00 1.43 -0.01 -1.80 118.68 126.52 1sm8 s LEU 94 Ca 0.39 1.22 -0.12 0.00 -1.03 0.00 0.00 54.13 54.59 1sm8 s LEU 94 Cb -0.04 -4.12 0.03 0.00 0.03 0.00 0.00 46.19 42.09 1sm8 s LEU 94 CO -0.03 -0.46 0.33 -0.51 0.23 0.00 0.00 176.35 175.91 1sm8 s ILE 95 N -2.46 0.00 -0.42 -0.59 2.07 -0.38 -0.80 121.20 118.63 1sm8 s ILE 95 Ca 0.53 -0.03 -0.20 0.00 -1.41 0.00 0.00 60.65 59.54 1sm8 s ILE 95 Cb -0.10 -0.48 0.02 0.00 0.13 0.00 0.00 42.46 42.03 1sm8 s ILE 95 CO 0.33 -0.02 0.59 0.21 -1.91 0.00 0.00 174.94 174.13 1sm8 s ASN 96 N 0.08 6.30 -0.06 4.50 3.84 -0.68 -1.09 114.94 127.83 1sm8 s ASN 96 Ca -0.01 -0.34 0.13 0.00 0.21 0.00 0.00 52.86 52.86 1sm8 s ASN 96 Cb -0.03 -2.29 0.50 0.00 -0.55 0.00 0.00 41.25 38.88 1sm8 s ASN 96 CO 0.01 -0.69 1.37 0.18 -2.79 0.00 0.00 177.10 175.18 1sm8 n LEU 97 N 6.05 3.32 -4.85 3.21 4.77 0.23 -1.54 117.00 128.19 1sm8 n LEU 97 Ca -0.03 -1.67 -0.32 0.00 -0.03 0.00 0.00 56.01 53.96 1sm8 n LEU 97 Cb 0.48 -0.45 -0.03 0.00 -2.33 0.00 0.00 43.42 41.09 1sm8 n LEU 97 CO 0.51 0.62 0.65 -0.62 -1.33 0.00 0.00 177.39 177.22 1sm8 s ASP 98 N -0.83 6.59 0.07 -1.43 2.15 -1.25 -4.93 116.67 117.04 1sm8 s ASP 98 Ca 0.36 1.51 -0.07 0.00 0.43 0.00 0.00 52.55 54.77 1sm8 s ASP 98 Cb 0.22 -2.48 -0.28 0.00 -0.30 0.00 0.00 42.92 40.07 1sm8 s ASP 98 CO 0.19 -0.58 1.13 -0.65 -0.17 0.00 0.00 175.17 175.08 1sm8 h PRO 99 N 0.88 0.35 0.00 4.34 0.11 -1.95 -3.31 132.00 132.43 1sm8 h PRO 99 Ca -0.47 -0.57 0.00 0.00 0.11 0.00 0.00 66.00 65.07 1sm8 h PRO 99 Cb 1.19 0.21 0.00 0.00 0.11 0.00 0.00 31.00 32.50 1sm8 h PRO 99 CO 0.62 1.26 -0.37 0.00 -0.21 0.00 0.00 178.00 179.30 1sm8 n ALA 100 N -2.58 1.08 -2.38 -0.75 0.00 -1.26 -4.87 120.51 109.75 1sm8 n ALA 100 Ca -0.10 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 52.96 1sm8 n ALA 100 Cb 1.02 0.05 -0.06 0.00 0.00 0.00 0.00 19.45 20.46 1sm8 n ALA 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1sm8 s ALA 101 N -1.08 3.63 0.49 0.00 0.00 -1.26 -4.76 121.76 118.78 1sm8 s ALA 101 Ca 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 51.96 51.77 1sm8 s ALA 101 Cb 0.00 -2.51 -0.05 0.00 0.00 0.00 0.00 23.12 20.56 1sm8 s ALA 101 CO 0.00 0.45 0.85 -2.14 0.00 0.00 0.00 175.76 174.91 1sm8 s PRO 102 N -1.30 3.66 -0.20 0.00 0.02 -1.26 -4.30 135.00 131.62 1sm8 s PRO 102 Ca 0.29 0.45 -0.02 0.00 0.02 0.00 0.00 61.00 61.74 1sm8 s PRO 102 Cb -0.17 -2.30 -0.00 0.00 0.02 0.00 0.00 34.50 32.04 1sm8 s PRO 102 CO 0.17 -0.23 -0.10 0.42 -0.33 0.00 0.00 177.00 176.93 1sm8 s ILE 103 N -2.71 2.95 -0.33 2.83 1.01 -0.36 -4.97 121.20 119.62 1sm8 s ILE 103 Ca 0.51 -0.64 -0.18 0.00 0.00 0.00 0.00 60.65 60.34 1sm8 s ILE 103 Cb -0.10 -2.31 -0.01 0.00 0.01 0.00 0.00 42.46 40.05 1sm8 s ILE 103 CO 0.41 0.47 0.50 -0.69 0.00 0.00 0.00 174.94 175.63 1sm8 s VAL 104 N 1.32 5.04 -0.23 2.92 1.01 -1.26 -0.84 120.40 128.36 1sm8 s VAL 104 Ca 0.04 0.41 -0.06 0.00 0.00 0.00 0.00 61.98 62.37 1sm8 s VAL 104 Cb -0.14 -3.92 -0.02 0.00 0.00 0.00 0.00 36.38 32.29 1sm8 s VAL 104 CO -0.05 -0.15 0.03 -0.69 0.00 0.00 0.00 175.10 174.24 1sm8 s VAL 105 N 2.35 4.04 -0.10 2.92 1.01 0.21 -4.97 120.40 125.85 1sm8 s VAL 105 Ca 0.18 -0.27 -0.05 0.00 0.00 0.00 0.00 61.98 61.85 1sm8 s VAL 105 Cb -0.16 -2.86 -0.04 0.00 0.00 0.00 0.00 36.38 33.32 1sm8 s VAL 105 CO 0.12 0.38 0.09 -1.00 0.00 0.00 0.00 175.10 174.70 1sm8 s HIS 106 N 1.41 3.44 0.14 5.22 3.76 -1.26 0.83 115.29 128.83 1sm8 s HIS 106 Ca 0.05 0.40 -0.34 0.00 -0.15 0.00 0.00 55.06 55.02 1sm8 s HIS 106 Cb -0.15 -1.88 -0.13 0.00 1.11 0.00 0.00 32.58 31.53 1sm8 s HIS 106 CO 0.02 0.64 1.62 -2.13 -0.85 0.00 0.00 174.74 174.04 1sm8 n ARG 107 N 1.97 2.23 0.00 1.40 0.63 -1.12 -0.62 116.66 121.16 1sm8 n ARG 107 Ca -0.19 0.81 0.00 0.00 -0.92 0.00 0.00 57.85 57.55 1sm8 n ARG 107 Cb 0.54 -2.59 0.00 0.00 0.45 0.00 0.00 32.46 30.86 1sm8 n ARG 107 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1sm8 n GLY 108 N 3.57 0.32 3.88 5.14 0.00 0.20 -4.97 105.19 113.33 1sm8 n GLY 108 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.90 1sm8 n GLY 108 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1sm8 s ASP 109 N -2.13 6.39 -0.41 1.61 1.01 0.21 -4.74 116.67 118.61 1sm8 s ASP 109 Ca 0.00 1.19 -0.24 0.00 0.71 0.00 0.00 52.55 54.21 1sm8 s ASP 109 Cb 0.00 -2.36 0.02 0.00 1.01 0.00 0.00 42.92 41.59 1sm8 s ASP 109 CO 0.00 -0.59 0.84 -0.13 0.21 0.00 0.00 175.17 175.50 1sm8 s ARG 110 N -4.47 3.62 0.00 8.23 0.52 -1.26 -1.09 118.95 124.49 1sm8 s ARG 110 Ca 0.52 0.21 0.14 0.00 -0.52 0.00 0.00 55.73 56.07 1sm8 s ARG 110 Cb -0.10 -3.87 0.14 0.00 0.52 0.00 0.00 34.95 31.63 1sm8 s ARG 110 CO 0.41 -1.02 0.97 0.44 0.02 0.00 0.00 175.30 176.12 1sm8 n ILE 111 N 6.06 0.11 -3.74 1.52 -5.35 -0.21 -4.98 119.36 112.78 1sm8 n ILE 111 Ca 0.04 -0.56 0.01 0.00 -0.27 0.00 0.00 62.75 61.97 1sm8 n ILE 111 Cb 0.48 1.20 0.00 0.00 -1.74 0.00 0.00 39.64 39.58 1sm8 n ILE 111 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1sm8 s ALA 112 N -1.12 -2.16 0.01 -1.28 0.00 -1.23 -4.64 121.76 111.35 1sm8 s ALA 112 Ca 0.17 0.38 0.04 0.00 0.00 0.00 0.00 51.96 52.55 1sm8 s ALA 112 Cb 0.12 0.55 -0.01 0.00 0.00 0.00 0.00 23.12 23.77 1sm8 s ALA 112 CO 0.17 -1.08 -0.12 1.14 0.00 0.00 0.00 175.76 175.88 1sm8 s GLN 113 N -2.41 0.85 -0.21 0.00 -2.07 -0.32 -0.14 119.66 115.36 1sm8 s GLN 113 Ca 0.18 -0.56 -0.06 0.00 -1.82 0.00 0.00 55.36 53.10 1sm8 s GLN 113 Cb 0.02 -0.82 -0.03 0.00 -1.09 0.00 0.00 33.01 31.09 1sm8 s GLN 113 CO -0.02 0.21 0.02 -1.17 -1.32 0.00 0.00 175.29 173.02 1sm8 s LEU 114 N -0.71 3.36 0.26 2.60 2.96 0.12 -0.67 118.68 126.60 1sm8 s LEU 114 Ca 0.02 -0.17 0.09 0.00 -0.22 0.00 0.00 54.13 53.85 1sm8 s LEU 114 Cb -0.06 -1.86 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 1sm8 s LEU 114 CO 0.00 0.06 0.03 -0.76 -1.32 0.00 0.00 176.35 174.36 1sm8 s LEU 115 N 1.04 3.31 -0.05 -0.68 1.02 -0.44 -1.78 118.68 121.10 1sm8 s LEU 115 Ca 0.03 -0.57 0.01 0.00 0.02 0.00 0.00 54.13 53.62 1sm8 s LEU 115 Cb -0.14 -1.83 0.02 0.00 0.02 0.00 0.00 46.19 44.25 1sm8 s LEU 115 CO 0.02 -0.00 -0.05 -0.69 0.02 0.00 0.00 176.35 175.64 1sm8 s VAL 116 N -2.28 0.64 0.09 -1.59 1.01 -1.26 -1.76 120.40 115.25 1sm8 s VAL 116 Ca 0.32 -0.16 -0.00 0.00 0.00 0.00 0.00 61.98 62.13 1sm8 s VAL 116 Cb -0.07 -0.66 -0.04 0.00 0.00 0.00 0.00 36.38 35.62 1sm8 s VAL 116 CO 0.21 0.25 -0.01 -1.10 0.00 0.00 0.00 175.10 174.45 1sm8 s GLN 117 N 1.02 0.78 0.85 2.72 -0.21 -0.94 -5.00 119.66 118.87 1sm8 s GLN 117 Ca -0.09 -1.33 -0.12 0.00 0.02 0.00 0.00 55.36 53.84 1sm8 s GLN 117 Cb -0.14 0.11 0.10 0.00 1.00 0.00 0.00 33.01 34.08 1sm8 s GLN 117 CO -0.00 -0.14 1.16 1.03 -2.12 0.00 0.00 175.29 175.22 1sm8 s ARG 118 N -3.94 1.66 -0.12 2.91 0.52 -1.26 -0.70 118.95 118.02 1sm8 s ARG 118 Ca 0.14 0.21 -0.13 0.00 -0.52 0.00 0.00 55.73 55.43 1sm8 s ARG 118 Cb 0.07 -1.91 0.03 0.00 0.52 0.00 0.00 34.95 33.67 1sm8 s ARG 118 CO -0.05 -1.83 0.35 0.54 0.02 0.00 0.00 175.30 174.34 1sm8 s VAL 119 N -3.44 0.01 -0.47 3.52 0.11 -0.37 -4.67 120.40 115.10 1sm8 s VAL 119 Ca 0.63 -0.07 -0.27 0.00 -2.93 0.00 0.00 61.98 59.34 1sm8 s VAL 119 Cb -0.13 -0.52 0.03 0.00 -1.53 0.00 0.00 36.38 34.23 1sm8 s VAL 119 CO 0.51 -0.04 1.03 -1.61 -3.33 0.00 0.00 175.10 171.67 1sm8 s GLU 120 N -0.03 3.64 -1.43 1.54 0.41 -1.26 -4.67 118.70 116.90 1sm8 s GLU 120 Ca -0.02 0.38 -0.12 0.00 -0.41 0.00 0.00 54.97 54.80 1sm8 s GLU 120 Cb -0.03 -3.91 0.06 0.00 -1.78 0.00 0.00 34.13 28.47 1sm8 s GLU 120 CO 0.01 -1.30 2.23 1.28 -0.49 0.00 0.00 175.26 176.99 1sm8 n LEU 121 N 7.50 7.06 -4.77 1.80 4.77 -1.26 -4.96 117.00 127.15 1sm8 n LEU 121 Ca 0.09 -4.31 -0.40 0.00 -0.03 0.00 0.00 56.01 51.37 1sm8 n LEU 121 Cb 0.49 -1.60 0.01 0.00 -2.33 0.00 0.00 43.42 39.99 1sm8 n LEU 121 CO 0.68 1.31 1.02 0.68 -1.33 0.00 0.00 177.39 179.74 1sm8 s VAL 122 N 2.29 2.32 -0.39 4.08 -7.23 -1.26 -5.00 120.40 115.21 1sm8 s VAL 122 Ca 0.48 0.28 -0.15 0.00 -1.81 0.00 0.00 61.98 60.78 1sm8 s VAL 122 Cb 0.14 -3.16 0.01 0.00 0.56 0.00 0.00 36.38 33.92 1sm8 s VAL 122 CO -0.07 0.04 0.33 -0.70 -0.31 0.00 0.00 175.10 174.39 1sm8 s GLU 123 N -2.39 3.16 0.16 4.82 2.12 -1.26 -5.06 118.70 120.25 1sm8 s GLU 123 Ca 0.60 -0.82 -0.30 0.00 0.36 0.00 0.00 54.97 54.80 1sm8 s GLU 123 Cb -0.41 -3.93 -0.08 0.00 0.26 0.00 0.00 34.13 29.97 1sm8 s GLU 123 CO 0.52 -0.69 1.31 -0.51 -0.54 0.00 0.00 175.26 175.35 1sm8 s LEU 124 N 1.83 4.40 -0.29 2.70 1.02 -1.26 -5.00 118.68 122.08 1sm8 s LEU 124 Ca 0.08 2.32 0.02 0.00 0.02 0.00 0.00 54.13 56.57 1sm8 s LEU 124 Cb -0.18 -3.60 0.08 0.00 0.02 0.00 0.00 46.19 42.51 1sm8 s LEU 124 CO 0.11 -0.55 -0.02 -0.69 0.02 0.00 0.00 176.35 175.23 1sm8 s VAL 125 N 0.51 1.91 0.23 -1.59 1.01 -1.26 -5.11 120.40 116.10 1sm8 s VAL 125 Ca 0.59 -1.75 -0.30 0.00 0.00 0.00 0.00 61.98 60.52 1sm8 s VAL 125 Cb -0.36 -2.24 -0.10 0.00 0.00 0.00 0.00 36.38 33.69 1sm8 s VAL 125 CO 0.35 -0.31 1.38 -0.70 0.00 0.00 0.00 175.10 175.82 1sm8 s GLU 126 N 1.16 4.32 0.20 2.72 2.12 -1.26 -5.04 118.70 122.92 1sm8 s GLU 126 Ca 0.01 2.20 0.08 0.00 0.36 0.00 0.00 54.97 57.61 1sm8 s GLU 126 Cb -0.19 -3.14 -0.05 0.00 0.26 0.00 0.00 34.13 31.01 1sm8 s GLU 126 CO -0.08 -0.35 -0.14 0.14 -0.54 0.00 0.00 175.26 174.29 1sm8 s VAL 127 N 0.02 1.72 0.22 3.70 -7.23 -1.26 -5.04 120.40 112.53 1sm8 s VAL 127 Ca 0.58 -2.20 0.00 0.00 -1.81 0.00 0.00 61.98 58.55 1sm8 s VAL 127 Cb -0.40 -2.03 -0.04 0.00 0.56 0.00 0.00 36.38 34.47 1sm8 s VAL 127 CO 0.41 -0.60 1.55 0.77 -0.31 0.00 0.00 175.10 176.93 1sm8 h SER 128 N 2.58 0.47 -5.31 4.85 4.64 -2.10 -3.47 113.55 115.21 1sm8 h SER 128 Ca -0.38 -0.25 0.13 0.00 -0.47 0.00 0.00 61.79 60.82 1sm8 h SER 128 Cb 1.22 -0.13 -0.04 0.00 -0.31 0.00 0.00 62.40 63.14 1sm8 h SER 128 CO 0.62 0.92 0.50 -0.94 -0.87 0.00 0.00 176.83 177.06 1sm8 s SER 129 N -6.90 -0.04 0.23 4.97 1.04 -1.26 -5.17 113.70 106.56 1sm8 s SER 129 Ca -0.06 -0.71 0.05 0.00 0.48 0.00 0.00 55.95 55.70 1sm8 s SER 129 Cb 0.12 0.57 -0.03 0.00 0.10 0.00 0.00 66.02 66.78 1sm8 s SER 129 CO 0.82 -1.12 0.35 -0.36 0.98 0.00 0.00 173.24 173.91 1sm8 s PHE 130 N -2.44 3.46 0.09 5.02 2.99 -1.26 -5.08 117.98 120.75 1sm8 s PHE 130 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 56.93 56.85 1sm8 s PHE 130 Cb -0.03 -1.59 -0.06 0.00 0.00 0.00 0.00 43.02 41.34 1sm8 s PHE 130 CO 0.06 0.45 0.85 0.34 -0.00 0.00 0.00 175.22 176.92 1sm8 s ASP 131 N -3.86 7.36 0.00 1.36 3.68 -1.26 -5.26 116.67 118.70 1sm8 s ASP 131 Ca 0.34 1.63 0.00 0.00 2.13 0.00 0.00 52.55 56.65 1sm8 s ASP 131 Cb -0.09 -2.53 0.00 0.00 -1.45 0.00 0.00 42.92 38.85 1sm8 s ASP 131 CO 0.29 0.01 0.04 -1.84 0.13 0.00 0.00 175.17 173.80