#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smc s THR 3 N 0.00 2.62 0.04 2.46 2.01 -1.26 -5.02 115.64 116.49 1smc s THR 3 Ca 0.00 0.55 -0.00 0.00 0.31 0.00 0.00 61.69 62.55 1smc s THR 3 Cb 0.00 -3.35 -0.04 0.00 0.01 0.00 0.00 72.50 69.12 1smc s THR 3 CO 0.00 0.10 0.17 0.42 -0.69 0.00 0.00 174.62 174.62 1smc s THR 4 N -0.44 5.18 -0.26 -0.82 -4.23 -1.26 -5.08 115.64 108.74 1smc s THR 4 Ca 0.56 -0.41 0.02 0.00 -1.18 0.00 0.00 61.69 60.68 1smc s THR 4 Cb -0.42 -3.48 0.07 0.00 1.34 0.00 0.00 72.50 70.00 1smc s THR 4 CO 0.48 0.20 -0.05 -0.22 -0.54 0.00 0.00 174.62 174.49 1smc s LEU 5 N -2.28 3.01 0.16 4.79 2.96 -1.26 -4.89 118.68 121.16 1smc s LEU 5 Ca 0.31 -1.36 -0.31 0.00 -0.22 0.00 0.00 54.13 52.55 1smc s LEU 5 Cb -0.13 -1.31 -0.09 0.00 0.50 0.00 0.00 46.19 45.17 1smc s LEU 5 CO 0.23 -0.25 1.40 0.00 -1.32 0.00 0.00 176.35 176.42 1smc s ALA 6 N 1.28 3.61 -0.02 5.97 0.00 -1.26 -4.93 121.76 126.40 1smc s ALA 6 Ca -0.04 1.18 0.01 0.00 0.00 0.00 0.00 51.96 53.10 1smc s ALA 6 Cb -0.19 -3.54 0.01 0.00 0.00 0.00 0.00 23.12 19.40 1smc s ALA 6 CO -0.07 -0.63 -0.02 -1.50 0.00 0.00 0.00 175.76 173.53 1smc s ILE 7 N 0.76 0.28 -0.21 0.00 2.07 -1.26 -1.60 121.20 121.24 1smc s ILE 7 Ca 0.63 -0.06 -0.06 0.00 -1.41 0.00 0.00 60.65 59.75 1smc s ILE 7 Cb -0.38 -0.30 -0.03 0.00 0.13 0.00 0.00 42.46 41.88 1smc s ILE 7 CO 0.34 0.13 0.02 -0.69 -1.91 0.00 0.00 174.94 172.83 1smc s VAL 8 N 0.46 4.15 -1.05 4.00 1.01 -0.29 -4.99 120.40 123.69 1smc s VAL 8 Ca -0.05 -0.24 -0.22 0.00 0.00 0.00 0.00 61.98 61.47 1smc s VAL 8 Cb -0.08 -2.89 0.05 0.00 0.00 0.00 0.00 36.38 33.46 1smc s VAL 8 CO -0.01 0.41 1.50 -0.13 0.00 0.00 0.00 175.10 176.87 1smc s ARG 9 N 1.05 3.61 0.28 2.72 0.52 -1.26 -1.61 118.95 124.26 1smc s ARG 9 Ca 0.03 -1.21 -0.00 0.00 -0.52 0.00 0.00 55.73 54.03 1smc s ARG 9 Cb -0.14 -5.37 0.49 0.00 0.52 0.00 0.00 34.95 30.44 1smc s ARG 9 CO 0.02 -2.25 1.87 -0.07 0.02 0.00 0.00 175.30 174.89 1smc h LEU 10 N 12.91 0.97 -8.19 2.53 3.38 -1.35 -3.30 115.31 122.26 1smc h LEU 10 Ca 0.23 0.02 -0.72 0.00 0.09 0.00 0.00 57.88 57.50 1smc h LEU 10 Cb 0.99 -0.18 -0.21 0.00 0.09 0.00 0.00 40.66 41.35 1smc h LEU 10 CO 1.43 0.58 -0.06 -0.62 0.09 0.00 0.00 178.44 179.86 1smc s ASP 11 N -5.85 6.19 0.37 -0.43 -1.08 -0.68 -4.95 116.67 110.23 1smc s ASP 11 Ca -0.12 -1.46 0.27 0.00 -0.52 0.00 0.00 52.55 50.73 1smc s ASP 11 Cb 0.21 -2.26 1.19 0.00 -1.46 0.00 0.00 42.92 40.61 1smc s ASP 11 CO 0.81 -0.94 1.82 1.55 0.52 0.00 0.00 175.17 178.93 1smc h PRO 12 N 9.01 0.00 0.00 4.34 0.13 -1.88 -3.03 132.00 140.57 1smc h PRO 12 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1smc h PRO 12 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 1smc h PRO 12 CO 1.03 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.21 1smc n GLY 13 N -0.20 -1.23 3.87 1.56 0.00 -1.26 -4.83 105.19 103.11 1smc n GLY 13 Ca 0.01 -0.15 -0.27 0.00 0.00 0.00 0.00 46.02 45.61 1smc n GLY 13 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1smc s LEU 14 N -2.48 4.10 0.67 0.99 1.43 -1.15 -5.09 118.68 117.15 1smc s LEU 14 Ca 0.31 0.06 -0.15 0.00 -1.03 0.00 0.00 54.13 53.32 1smc s LEU 14 Cb 0.20 -2.70 0.01 0.00 0.03 0.00 0.00 46.19 43.73 1smc s LEU 14 CO 0.44 0.09 1.14 -2.84 0.23 0.00 0.00 176.35 175.41 1smc s PRO 15 N -3.01 2.64 0.27 1.29 0.02 -1.26 -4.97 135.00 129.98 1smc s PRO 15 Ca 0.33 1.54 -0.30 0.00 0.02 0.00 0.00 61.00 62.59 1smc s PRO 15 Cb -0.11 -1.92 -0.10 0.00 0.02 0.00 0.00 34.50 32.39 1smc s PRO 15 CO 0.26 -1.40 1.40 -1.17 -0.33 0.00 0.00 177.00 175.75 1smc s LEU 16 N -4.85 4.40 0.51 -5.54 2.96 -1.26 -4.94 118.68 109.95 1smc s LEU 16 Ca 0.70 2.66 -0.22 0.00 -0.22 0.00 0.00 54.13 57.06 1smc s LEU 16 Cb -0.24 -3.63 -0.08 0.00 0.50 0.00 0.00 46.19 42.75 1smc s LEU 16 CO 0.41 -0.65 1.07 -2.65 -1.32 0.00 0.00 176.35 173.21 1smc n PRO 17 N 1.90 1.31 -3.86 0.98 -0.02 -1.26 -5.02 135.00 129.01 1smc n PRO 17 Ca 0.05 0.48 -0.10 0.00 -2.02 0.00 0.00 63.50 61.91 1smc n PRO 17 Cb 0.41 -2.20 -0.08 0.00 -0.02 0.00 0.00 33.50 31.61 1smc n PRO 17 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1smc s SER 18 N -0.92 0.09 -0.31 2.55 1.04 -1.26 -4.95 113.70 109.95 1smc s SER 18 Ca 0.68 -0.52 -0.24 0.00 0.48 0.00 0.00 55.95 56.36 1smc s SER 18 Cb -0.48 0.30 0.00 0.00 0.10 0.00 0.00 66.02 65.95 1smc s SER 18 CO 0.52 -0.63 0.81 -0.60 0.98 0.00 0.00 173.24 174.32 1smc s ARG 19 N -3.15 3.95 0.15 4.02 3.52 -1.26 -3.42 118.95 122.76 1smc s ARG 19 Ca -0.00 0.59 -0.16 0.00 -0.13 0.00 0.00 55.73 56.03 1smc s ARG 19 Cb 0.02 -3.74 0.04 0.00 -1.56 0.00 0.00 34.95 29.71 1smc s ARG 19 CO -0.07 -0.71 1.78 0.00 -0.81 0.00 0.00 175.30 175.49 1smc h ALA 20 N 8.15 0.46 -2.24 6.12 0.00 -1.94 -3.44 119.26 126.36 1smc h ALA 20 Ca -0.24 0.01 -0.30 0.00 0.00 0.00 0.00 54.91 54.37 1smc h ALA 20 Cb 1.09 -0.07 -0.15 0.00 0.00 0.00 0.00 17.79 18.67 1smc h ALA 20 CO 0.90 -0.17 -0.69 -1.01 0.00 0.00 0.00 179.25 178.28 1smc s HIS 21 N -6.16 1.22 0.39 0.00 3.76 -1.26 -5.08 115.29 108.16 1smc s HIS 21 Ca -0.13 -0.88 -0.26 0.00 -0.15 0.00 0.00 55.06 53.64 1smc s HIS 21 Cb 0.11 -0.67 -0.09 0.00 1.11 0.00 0.00 32.58 33.05 1smc s HIS 21 CO 0.72 -0.06 1.26 -0.51 -0.85 0.00 0.00 174.74 175.30 1smc s ASP 22 N -3.16 6.45 0.00 1.40 1.01 -1.26 -2.17 116.67 118.94 1smc s ASP 22 Ca 0.19 2.55 0.00 0.00 0.71 0.00 0.00 52.55 56.00 1smc s ASP 22 Cb 0.04 -2.63 0.00 0.00 1.01 0.00 0.00 42.92 41.34 1smc s ASP 22 CO 0.01 -0.74 0.00 0.61 0.21 0.00 0.00 175.17 175.26 1smc n GLY 23 N 0.70 2.63 3.75 0.21 0.00 -1.26 -5.03 105.19 106.18 1smc n GLY 23 Ca 0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 1smc n GLY 23 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1smc s ASP 24 N -2.21 6.57 0.28 1.61 1.01 -0.92 -4.89 116.67 118.12 1smc s ASP 24 Ca 0.00 2.77 0.05 0.00 0.71 0.00 0.00 52.55 56.08 1smc s ASP 24 Cb 0.00 -2.63 0.41 0.00 1.01 0.00 0.00 42.92 41.70 1smc s ASP 24 CO 0.00 -0.75 1.68 0.00 0.21 0.00 0.00 175.17 176.32 1smc h ALA 25 N 4.60 1.06 -1.98 5.23 0.00 -1.96 -3.46 119.26 122.75 1smc h ALA 25 Ca -0.47 -0.41 -0.61 0.00 0.00 0.00 0.00 54.91 53.43 1smc h ALA 25 Cb 1.22 -0.10 -0.13 0.00 0.00 0.00 0.00 17.79 18.79 1smc h ALA 25 CO 0.75 0.59 -0.67 0.20 0.00 0.00 0.00 179.25 180.13 1smc s GLY 26 N -4.16 2.09 -0.08 0.00 0.00 -1.26 -4.50 107.32 99.41 1smc s GLY 26 Ca -0.05 -2.01 0.01 0.00 0.00 0.00 0.00 44.72 42.67 1smc s GLY 26 CO 0.78 -1.97 -0.09 -1.34 0.00 0.00 0.00 173.10 170.48 1smc s VAL 27 N -2.56 3.46 0.07 1.40 -7.23 -0.53 -4.59 120.40 110.42 1smc s VAL 27 Ca 0.33 -0.56 -0.30 0.00 -1.81 0.00 0.00 61.98 59.64 1smc s VAL 27 Cb 0.00 -2.42 -0.05 0.00 0.56 0.00 0.00 36.38 34.47 1smc s VAL 27 CO 0.17 0.57 1.10 -1.81 -0.31 0.00 0.00 175.10 174.82 1smc s ASP 28 N -0.48 7.23 0.02 4.85 1.01 -1.22 -0.14 116.67 127.93 1smc s ASP 28 Ca 0.07 1.90 -0.17 0.00 0.71 0.00 0.00 52.55 55.06 1smc s ASP 28 Cb -0.12 -2.58 -0.06 0.00 1.01 0.00 0.00 42.92 41.17 1smc s ASP 28 CO 0.02 -0.33 0.48 -0.76 0.21 0.00 0.00 175.17 174.79 1smc s LEU 29 N 0.70 4.48 0.32 1.23 1.43 -0.14 -4.33 118.68 122.37 1smc s LEU 29 Ca 0.54 1.08 -0.06 0.00 -1.03 0.00 0.00 54.13 54.65 1smc s LEU 29 Cb -0.26 -2.73 -0.05 0.00 0.03 0.00 0.00 46.19 43.17 1smc s LEU 29 CO 0.30 0.27 0.62 -0.31 0.23 0.00 0.00 176.35 177.46 1smc s TYR 30 N -0.92 3.48 0.12 0.29 1.51 -1.26 -1.38 117.35 119.18 1smc s TYR 30 Ca 0.26 0.75 -0.28 0.00 -1.01 0.00 0.00 57.07 56.79 1smc s TYR 30 Cb -0.18 -2.20 -0.06 0.00 -0.11 0.00 0.00 41.96 39.41 1smc s TYR 30 CO 0.15 0.09 0.90 0.45 -1.11 0.00 0.00 175.55 176.03 1smc s SER 31 N -3.18 7.44 0.00 2.29 0.15 -0.09 -4.20 113.70 116.12 1smc s SER 31 Ca 0.46 1.72 0.29 0.00 0.70 0.00 0.00 55.95 59.12 1smc s SER 31 Cb -0.11 -2.56 1.18 0.00 -1.71 0.00 0.00 66.02 62.83 1smc s SER 31 CO 0.31 0.00 1.84 0.00 1.20 0.00 0.00 173.24 176.59 1smc n ALA 32 N 2.54 2.76 -2.27 5.45 0.00 -0.22 -0.92 120.51 127.85 1smc n ALA 32 Ca 0.00 -0.25 -0.08 0.00 0.00 0.00 0.00 53.44 53.11 1smc n ALA 32 Cb 0.49 -1.34 -0.09 0.00 0.00 0.00 0.00 19.45 18.51 1smc n ALA 32 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1smc s GLU 33 N -2.59 0.77 -0.01 0.00 -1.05 -1.26 -4.77 118.70 109.79 1smc s GLU 33 Ca 0.25 -1.20 -0.19 0.00 -0.15 0.00 0.00 54.97 53.69 1smc s GLU 33 Cb 0.20 0.26 -0.05 0.00 -0.44 0.00 0.00 34.13 34.09 1smc s GLU 33 CO 0.50 -0.20 0.52 -0.51 0.95 0.00 0.00 175.26 176.52 1smc s ASP 34 N -2.93 6.90 -0.11 0.83 1.01 -1.26 -2.20 116.67 118.90 1smc s ASP 34 Ca 0.11 1.07 -0.10 0.00 0.71 0.00 0.00 52.55 54.33 1smc s ASP 34 Cb 0.07 -2.32 0.03 0.00 1.01 0.00 0.00 42.92 41.70 1smc s ASP 34 CO -0.07 0.16 0.28 -0.69 0.21 0.00 0.00 175.17 175.07 1smc s VAL 35 N -0.40 -0.00 -0.20 -1.27 1.01 -0.03 -4.96 120.40 114.55 1smc s VAL 35 Ca 0.28 0.00 -0.02 0.00 0.00 0.00 0.00 61.98 62.24 1smc s VAL 35 Cb -0.17 -0.40 0.00 0.00 0.00 0.00 0.00 36.38 35.81 1smc s VAL 35 CO 0.15 0.00 -0.11 -0.70 0.00 0.00 0.00 175.10 174.44 1smc s GLU 36 N 0.16 3.21 -0.38 2.72 2.12 -1.26 -0.61 118.70 124.66 1smc s GLU 36 Ca -0.00 -0.72 -0.13 0.00 0.36 0.00 0.00 54.97 54.48 1smc s GLU 36 Cb -0.02 -2.80 0.01 0.00 0.26 0.00 0.00 34.13 31.58 1smc s GLU 36 CO 0.00 -0.18 0.25 -0.51 -0.54 0.00 0.00 175.26 174.28 1smc s LEU 37 N 1.34 4.78 0.82 2.70 1.43 -0.00 -4.96 118.68 124.78 1smc s LEU 37 Ca 0.04 -0.80 -0.11 0.00 -1.03 0.00 0.00 54.13 52.24 1smc s LEU 37 Cb -0.14 -2.10 0.08 0.00 0.03 0.00 0.00 46.19 44.07 1smc s LEU 37 CO -0.07 -0.36 1.10 0.00 0.23 0.00 0.00 176.35 177.24 1smc s ALA 38 N 1.64 2.01 0.14 4.21 0.00 -1.26 -0.36 121.76 128.14 1smc s ALA 38 Ca 0.04 0.24 -0.34 0.00 0.00 0.00 0.00 51.96 51.90 1smc s ALA 38 Cb -0.19 -3.28 -0.15 0.00 0.00 0.00 0.00 23.12 19.50 1smc s ALA 38 CO 0.09 -2.01 1.43 -2.30 0.00 0.00 0.00 175.76 172.96 1smc n PRO 39 N -3.69 1.67 -0.53 0.00 -0.02 -1.26 -1.11 135.00 130.06 1smc n PRO 39 Ca 0.09 0.60 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1smc n PRO 39 Cb 0.53 -2.28 0.00 0.00 -0.02 0.00 0.00 33.50 31.73 1smc n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1smc n GLY 40 N 2.79 1.81 3.91 -1.23 0.00 0.87 -5.02 105.19 108.34 1smc n GLY 40 Ca 0.17 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.91 1smc n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1smc s ARG 41 N -0.04 3.60 0.26 1.61 1.81 -0.26 -4.76 118.95 121.15 1smc s ARG 41 Ca 0.00 -0.10 0.09 0.00 -1.72 0.00 0.00 55.73 54.00 1smc s ARG 41 Cb 0.00 -2.69 -0.05 0.00 -0.45 0.00 0.00 34.95 31.75 1smc s ARG 41 CO 0.00 0.26 -0.14 -0.98 -0.68 0.00 0.00 175.30 173.76 1smc s ARG 42 N -3.53 1.53 -0.04 3.54 1.70 -1.26 -1.57 118.95 119.31 1smc s ARG 42 Ca 0.42 -1.72 -0.15 0.00 -0.47 0.00 0.00 55.73 53.81 1smc s ARG 42 Cb -0.11 -1.37 0.03 0.00 -0.57 0.00 0.00 34.95 32.93 1smc s ARG 42 CO 0.30 0.19 0.34 0.00 -1.08 0.00 0.00 175.30 175.05 1smc s ALA 43 N -2.81 -0.85 -0.39 7.88 0.00 -0.40 -5.01 121.76 120.17 1smc s ALA 43 Ca 0.27 0.50 -0.15 0.00 0.00 0.00 0.00 51.96 52.59 1smc s ALA 43 Cb -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 23.12 23.07 1smc s ALA 43 CO 0.11 -0.25 0.31 -1.17 0.00 0.00 0.00 175.76 174.77 1smc s LEU 44 N -1.04 4.90 -0.11 0.00 2.96 -1.26 -1.46 118.68 122.67 1smc s LEU 44 Ca -0.11 -0.72 -0.01 0.00 -0.22 0.00 0.00 54.13 53.08 1smc s LEU 44 Cb -0.04 -2.20 -0.02 0.00 0.50 0.00 0.00 46.19 44.42 1smc s LEU 44 CO 0.04 -0.42 -0.09 -0.69 -1.32 0.00 0.00 176.35 173.88 1smc s VAL 45 N 1.78 3.49 0.29 1.68 1.01 0.01 -4.88 120.40 123.78 1smc s VAL 45 Ca 0.07 -0.53 -0.28 0.00 0.00 0.00 0.00 61.98 61.24 1smc s VAL 45 Cb -0.18 -2.46 -0.09 0.00 0.00 0.00 0.00 36.38 33.64 1smc s VAL 45 CO 0.11 0.54 1.02 -0.13 0.00 0.00 0.00 175.10 176.64 1smc s ARG 46 N -0.09 4.62 -0.00 2.72 0.52 -1.26 -0.23 118.95 125.22 1smc s ARG 46 Ca 0.00 1.60 0.20 0.00 -0.52 0.00 0.00 55.73 57.01 1smc s ARG 46 Cb -0.13 -3.05 -0.22 0.00 0.52 0.00 0.00 34.95 32.06 1smc s ARG 46 CO 0.03 0.25 0.85 0.25 0.02 0.00 0.00 175.30 176.70 1smc n THR 47 N 0.98 0.00 -1.01 0.02 -2.24 -0.87 -1.06 114.28 110.10 1smc n THR 47 Ca 0.00 -0.04 -0.00 0.00 -2.27 0.00 0.00 64.05 61.74 1smc n THR 47 Cb 0.47 0.97 -0.00 0.00 -2.10 0.00 0.00 70.33 69.67 1smc n THR 47 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1smc n GLY 48 N 1.47 0.46 3.20 3.38 0.00 -1.26 -4.46 105.19 107.98 1smc n GLY 48 Ca 0.04 -0.17 -0.18 0.00 0.00 0.00 0.00 46.02 45.70 1smc n GLY 48 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1smc s VAL 49 N -1.92 1.18 0.03 1.61 -7.23 -1.26 -0.89 120.40 111.93 1smc s VAL 49 Ca 0.00 -1.49 0.06 0.00 -1.81 0.00 0.00 61.98 58.73 1smc s VAL 49 Cb 0.00 -1.27 -0.02 0.00 0.56 0.00 0.00 36.38 35.64 1smc s VAL 49 CO 0.00 -0.33 -0.17 0.00 -0.31 0.00 0.00 175.10 174.30 1smc s ALA 50 N -1.71 1.40 0.30 1.32 0.00 -0.63 -0.66 121.76 121.78 1smc s ALA 50 Ca 0.03 -0.89 0.07 0.00 0.00 0.00 0.00 51.96 51.17 1smc s ALA 50 Cb -0.07 -0.26 -0.06 0.00 0.00 0.00 0.00 23.12 22.73 1smc s ALA 50 CO 0.02 0.30 -0.05 0.14 0.00 0.00 0.00 175.76 176.17 1smc s VAL 51 N -0.76 1.70 -0.52 0.00 -7.23 -1.26 -1.14 120.40 111.19 1smc s VAL 51 Ca 0.04 -2.12 0.04 0.00 -1.81 0.00 0.00 61.98 58.14 1smc s VAL 51 Cb -0.08 -2.54 0.13 0.00 0.56 0.00 0.00 36.38 34.45 1smc s VAL 51 CO 0.01 -0.24 0.26 0.00 -0.31 0.00 0.00 175.10 174.82 1smc s ALA 52 N -2.97 3.29 0.09 1.32 0.00 -0.63 -4.47 121.76 118.39 1smc s ALA 52 Ca 0.31 -3.26 -0.31 0.00 0.00 0.00 0.00 51.96 48.70 1smc s ALA 52 Cb 0.04 -2.15 -0.08 0.00 0.00 0.00 0.00 23.12 20.93 1smc s ALA 52 CO 0.13 -2.02 1.57 0.08 0.00 0.00 0.00 175.76 175.53 1smc s VAL 53 N -0.27 3.05 0.62 0.00 1.01 -1.26 -4.39 120.40 119.16 1smc s VAL 53 Ca 0.17 0.60 -0.19 0.00 0.00 0.00 0.00 61.98 62.56 1smc s VAL 53 Cb -0.26 -3.38 -0.02 0.00 0.00 0.00 0.00 36.38 32.71 1smc s VAL 53 CO -0.00 0.01 1.27 -2.84 0.00 0.00 0.00 175.10 173.55 1smc s PRO 54 N 2.10 2.74 0.26 2.72 0.02 -1.26 -4.42 135.00 137.16 1smc s PRO 54 Ca 0.71 2.01 -0.31 0.00 0.02 0.00 0.00 61.00 63.43 1smc s PRO 54 Cb -0.39 -1.91 -0.12 0.00 0.02 0.00 0.00 34.50 32.10 1smc s PRO 54 CO 0.31 -1.44 1.60 0.34 -0.33 0.00 0.00 177.00 177.49 1smc n PHE 55 N -1.72 2.73 -0.06 6.54 7.35 -1.26 -1.56 117.46 129.49 1smc n PHE 55 Ca 0.15 0.23 0.00 0.00 -0.76 0.00 0.00 57.45 57.06 1smc n PHE 55 Cb 0.48 -2.60 0.00 0.00 0.35 0.00 0.00 39.48 37.72 1smc n PHE 55 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1smc n GLY 56 N 2.61 0.44 3.46 7.13 0.00 -1.26 -5.05 105.19 112.52 1smc n GLY 56 Ca 0.11 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.90 1smc n GLY 56 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1smc s MET 57 N -0.91 1.77 -0.03 1.61 -1.94 -0.60 -1.44 119.30 117.76 1smc s MET 57 Ca 0.00 -2.04 -0.04 0.00 -1.71 0.00 0.00 55.69 51.90 1smc s MET 57 Cb 0.00 -0.61 0.01 0.00 2.01 0.00 0.00 34.83 36.23 1smc s MET 57 CO 0.00 -0.37 0.11 0.54 -0.01 0.00 0.00 175.02 175.29 1smc s VAL 58 N -3.32 0.02 -0.06 -6.03 0.11 0.10 -4.27 120.40 106.95 1smc s VAL 58 Ca 0.30 -0.19 -0.13 0.00 -2.93 0.00 0.00 61.98 59.03 1smc s VAL 58 Cb 0.05 -0.22 -0.05 0.00 -1.53 0.00 0.00 36.38 34.63 1smc s VAL 58 CO 0.15 -0.10 0.34 -0.83 -3.33 0.00 0.00 175.10 171.33 1smc s GLY 59 N -0.30 2.37 -0.09 6.54 0.00 -0.25 -1.37 107.32 114.22 1smc s GLY 59 Ca -0.04 -0.34 0.01 0.00 0.00 0.00 0.00 44.72 44.35 1smc s GLY 59 CO 0.00 0.13 -0.09 1.08 0.00 0.00 0.00 173.10 174.23 1smc s LEU 60 N -0.71 1.33 -0.28 0.66 1.43 0.09 -0.28 118.68 120.92 1smc s LEU 60 Ca 0.21 -0.28 -0.12 0.00 -1.03 0.00 0.00 54.13 52.91 1smc s LEU 60 Cb -0.15 -0.79 -0.04 0.00 0.03 0.00 0.00 46.19 45.23 1smc s LEU 60 CO 0.10 -0.07 0.23 -0.69 0.23 0.00 0.00 176.35 176.15 1smc s VAL 61 N 1.30 5.28 0.12 -1.59 1.01 0.10 -0.73 120.40 125.89 1smc s VAL 61 Ca -0.03 0.22 0.09 0.00 0.00 0.00 0.00 61.98 62.26 1smc s VAL 61 Cb -0.14 -3.58 -0.04 0.00 0.00 0.00 0.00 36.38 32.62 1smc s VAL 61 CO -0.03 0.21 -0.21 -1.00 0.00 0.00 0.00 175.10 174.07 1smc s HIS 62 N 1.82 2.47 0.57 5.22 3.76 0.25 -1.73 115.29 127.66 1smc s HIS 62 Ca 0.09 -0.30 -0.19 0.00 -0.15 0.00 0.00 55.06 54.51 1smc s HIS 62 Cb -0.16 -1.33 -0.05 0.00 1.11 0.00 0.00 32.58 32.16 1smc s HIS 62 CO 0.11 0.36 1.17 -2.14 -0.85 0.00 0.00 174.74 173.39 1smc s PRO 63 N -2.07 3.17 0.19 8.40 0.02 -1.26 -0.80 135.00 142.65 1smc s PRO 63 Ca 0.17 1.71 -0.30 0.00 0.02 0.00 0.00 61.00 62.60 1smc s PRO 63 Cb -0.10 -1.97 -0.08 0.00 0.02 0.00 0.00 34.50 32.37 1smc s PRO 63 CO 0.09 -1.02 1.00 1.03 -0.33 0.00 0.00 177.00 177.76 1smc s ARG 64 N -3.31 4.73 0.15 5.54 0.52 -1.26 -4.72 118.95 120.59 1smc s ARG 64 Ca 0.75 1.56 -0.11 0.00 -0.52 0.00 0.00 55.73 57.40 1smc s ARG 64 Cb -0.27 -3.30 -0.03 0.00 0.52 0.00 0.00 34.95 31.87 1smc s ARG 64 CO 0.30 0.30 1.50 0.66 0.02 0.00 0.00 175.30 178.08 1smc h SER 65 N 4.77 0.99 0.21 0.23 4.64 -1.96 -2.50 113.55 119.94 1smc h SER 65 Ca -0.44 -0.44 -0.01 0.00 -0.47 0.00 0.00 61.79 60.43 1smc h SER 65 Cb 1.21 -0.28 0.00 0.00 -0.31 0.00 0.00 62.40 63.02 1smc h SER 65 CO 0.70 1.22 -0.10 1.23 -0.87 0.00 0.00 176.83 179.01 1smc h GLY 66 N 0.78 -0.30 1.68 -0.77 0.00 -1.99 -2.60 103.07 99.88 1smc h GLY 66 Ca 0.08 0.11 -0.07 0.00 0.00 0.00 0.00 47.33 47.45 1smc h GLY 66 CO 0.08 -0.11 -0.17 1.41 0.00 0.00 0.00 176.54 177.76 1smc h LEU 67 N -0.42 0.37 -0.20 3.11 3.38 -1.92 -0.09 115.31 119.53 1smc h LEU 67 Ca -0.03 -0.10 0.05 0.00 0.09 0.00 0.00 57.88 57.89 1smc h LEU 67 Cb 0.32 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 40.92 1smc h LEU 67 CO 0.05 0.56 -0.15 0.00 0.09 0.00 0.00 178.44 179.00 1smc h ALA 68 N 1.48 0.00 0.00 1.53 0.00 -1.29 0.58 119.26 121.56 1smc h ALA 68 Ca 0.06 0.08 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 1smc h ALA 68 Cb 0.51 0.32 0.01 0.00 0.00 0.00 0.00 17.79 18.63 1smc h ALA 68 CO 0.03 -0.57 -0.39 1.15 0.00 0.00 0.00 179.25 179.47 1smc h THR 69 N -0.15 1.50 -0.22 0.00 2.02 -1.35 -2.14 112.91 112.58 1smc h THR 69 Ca 0.12 -2.02 -0.09 0.00 0.77 0.00 0.00 66.41 65.20 1smc h THR 69 Cb 0.32 2.72 -0.00 0.00 -1.74 0.00 0.00 68.15 69.45 1smc h THR 69 CO -0.29 0.57 -0.20 -0.09 0.37 0.00 0.00 175.52 175.88 1smc h ARG 70 N -0.35 0.53 0.00 6.66 2.43 -0.85 -3.36 114.38 119.44 1smc h ARG 70 Ca -0.05 -0.27 0.00 0.00 -0.81 0.00 0.00 59.98 58.85 1smc h ARG 70 Cb 1.14 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.69 1smc h ARG 70 CO 0.08 0.85 0.00 1.33 -1.51 0.00 0.00 179.97 180.71 1smc n VAL 71 N -4.42 0.00 -1.29 0.20 0.24 0.15 -5.00 118.33 108.21 1smc n VAL 71 Ca -0.05 -0.48 -0.03 0.00 -2.04 0.00 0.00 64.34 61.74 1smc n VAL 71 Cb 0.40 1.04 -0.01 0.00 -1.47 0.00 0.00 33.84 33.80 1smc n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1smc n GLY 72 N 0.04 0.57 3.69 7.63 0.00 -0.80 -4.26 105.19 112.06 1smc n GLY 72 Ca 0.00 -0.88 -0.42 0.00 0.00 0.00 0.00 46.02 44.71 1smc n GLY 72 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1smc s LEU 73 N -0.83 4.31 0.00 0.99 2.96 -1.08 -1.18 118.68 123.85 1smc s LEU 73 Ca 0.00 2.05 0.04 0.00 -0.22 0.00 0.00 54.13 56.00 1smc s LEU 73 Cb 0.00 -3.56 -0.02 0.00 0.50 0.00 0.00 46.19 43.11 1smc s LEU 73 CO 0.00 -0.68 0.15 -0.24 -1.32 0.00 0.00 176.35 174.26 1smc n SER 74 N 5.26 1.13 -3.95 3.68 2.88 -0.39 -3.73 113.62 118.49 1smc n SER 74 Ca 0.12 -3.14 -0.28 0.00 -1.33 0.00 0.00 58.87 54.24 1smc n SER 74 Cb 0.44 1.05 -0.17 0.00 -0.75 0.00 0.00 64.21 64.78 1smc n SER 74 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 1smc s ILE 75 N -3.08 1.23 0.20 2.46 1.01 -1.26 -0.38 121.20 121.38 1smc s ILE 75 Ca 0.21 -0.42 -0.10 0.00 0.00 0.00 0.00 60.65 60.34 1smc s ILE 75 Cb 0.01 -1.20 0.13 0.00 0.01 0.00 0.00 42.46 41.41 1smc s ILE 75 CO 0.15 0.40 1.82 0.58 0.00 0.00 0.00 174.94 177.89 1smc h VAL 76 N 6.12 1.01 -0.65 2.92 2.07 -1.49 -2.29 116.25 123.93 1smc h VAL 76 Ca -0.33 -0.24 -0.13 0.00 0.82 0.00 0.00 66.70 66.82 1smc h VAL 76 Cb 1.13 0.23 -0.08 0.00 -1.52 0.00 0.00 31.29 31.06 1smc h VAL 76 CO 0.45 0.13 0.16 -0.46 0.02 0.00 0.00 177.57 177.87 1smc n ASN 77 N -4.76 5.07 -4.76 0.57 6.94 -1.26 -5.01 115.26 112.05 1smc n ASN 77 Ca 0.08 -3.13 -0.41 0.00 -0.02 0.00 0.00 54.58 51.09 1smc n ASN 77 Cb 0.14 -0.71 -0.01 0.00 -2.36 0.00 0.00 39.78 36.83 1smc n ASN 77 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1smc s SER 78 N -1.04 6.44 -0.05 0.53 0.15 -0.86 -2.80 113.70 116.06 1smc s SER 78 Ca 0.54 2.91 -0.30 0.00 0.70 0.00 0.00 55.95 59.80 1smc s SER 78 Cb 0.43 -2.64 -0.02 0.00 -1.71 0.00 0.00 66.02 62.08 1smc s SER 78 CO 0.14 -0.85 1.02 -2.16 1.20 0.00 0.00 173.24 172.59 1smc s PRO 79 N -0.84 4.47 0.16 5.44 0.04 -1.26 -5.09 135.00 137.91 1smc s PRO 79 Ca 0.60 1.44 -0.32 0.00 0.04 0.00 0.00 61.00 62.76 1smc s PRO 79 Cb -0.46 -3.50 -0.10 0.00 0.04 0.00 0.00 34.50 30.47 1smc s PRO 79 CO 0.50 -0.22 1.60 0.20 0.04 0.00 0.00 177.00 179.13 1smc s GLY 80 N 1.09 1.51 -0.31 0.56 0.00 -0.70 -4.78 107.32 104.69 1smc s GLY 80 Ca 0.51 1.38 -0.09 0.00 0.00 0.00 0.00 44.72 46.52 1smc s GLY 80 CO 0.23 2.71 0.15 -1.59 0.00 0.00 0.00 173.10 174.59 1smc s THR 81 N 1.36 4.61 -0.44 0.90 2.01 -1.26 0.01 115.64 122.82 1smc s THR 81 Ca 0.71 -0.38 -0.14 0.00 0.31 0.00 0.00 61.69 62.19 1smc s THR 81 Cb -0.44 -3.33 0.06 0.00 0.01 0.00 0.00 72.50 68.80 1smc s THR 81 CO 0.32 0.09 0.34 -0.63 -0.69 0.00 0.00 174.62 174.04 1smc s ILE 82 N 1.62 5.02 0.47 1.82 -1.09 0.61 -4.99 121.20 124.67 1smc s ILE 82 Ca 0.05 -1.01 -0.20 0.00 -2.23 0.00 0.00 60.65 57.26 1smc s ILE 82 Cb -0.17 -3.95 -0.09 0.00 -1.58 0.00 0.00 42.46 36.68 1smc s ILE 82 CO 0.06 -0.48 1.03 -1.81 -1.23 0.00 0.00 174.94 172.51 1smc s ASP 83 N 2.23 6.45 0.55 3.58 1.01 -1.26 -1.10 116.67 128.13 1smc s ASP 83 Ca 0.04 1.90 0.26 0.00 0.71 0.00 0.00 52.55 55.46 1smc s ASP 83 Cb -0.22 -2.56 1.48 0.00 1.01 0.00 0.00 42.92 42.62 1smc s ASP 83 CO 0.07 -0.71 2.03 0.00 0.21 0.00 0.00 175.17 176.77 1smc h ALA 84 N 1.65 2.20 0.00 5.23 0.00 -1.77 -1.67 119.26 124.89 1smc h ALA 84 Ca -0.49 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1smc h ALA 84 Cb 1.21 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1smc h ALA 84 CO 0.59 -0.49 -0.17 0.41 0.00 0.00 0.00 179.25 179.59 1smc n GLY 85 N -1.54 -1.59 3.71 0.00 0.00 -1.26 -4.41 105.19 100.10 1smc n GLY 85 Ca 0.06 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.56 1smc n GLY 85 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1smc s TYR 86 N -3.10 3.52 -0.01 1.61 5.04 -0.63 -4.93 117.35 118.86 1smc s TYR 86 Ca 0.10 1.47 0.01 0.00 -2.44 0.00 0.00 57.07 56.21 1smc s TYR 86 Cb 0.14 -3.29 0.01 0.00 0.35 0.00 0.00 41.96 39.17 1smc s TYR 86 CO 0.62 -0.72 0.80 0.54 -1.34 0.00 0.00 175.55 175.45 1smc n ARG 87 N 4.00 1.60 -1.65 4.97 5.12 -1.26 -4.58 116.66 124.86 1smc n ARG 87 Ca 0.08 -1.11 -0.17 0.00 -1.93 0.00 0.00 57.85 54.71 1smc n ARG 87 Cb 0.48 -0.80 0.10 0.00 -1.16 0.00 0.00 32.46 31.09 1smc n ARG 87 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1smc n GLY 88 N -0.31 -0.15 3.74 -0.13 0.00 -1.26 -4.79 105.19 102.29 1smc n GLY 88 Ca 0.01 -1.88 -0.41 0.00 0.00 0.00 0.00 46.02 43.73 1smc n GLY 88 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1smc s GLU 89 N -4.49 4.31 -0.01 1.61 2.12 -1.26 -4.32 118.70 116.66 1smc s GLU 89 Ca 0.46 2.21 -0.30 0.00 0.36 0.00 0.00 54.97 57.70 1smc s GLU 89 Cb -0.02 -3.15 -0.04 0.00 0.26 0.00 0.00 34.13 31.18 1smc s GLU 89 CO 0.31 -0.38 1.13 0.42 -0.54 0.00 0.00 175.26 176.20 1smc s ILE 90 N 0.23 4.38 0.08 -3.70 1.01 0.17 -4.98 121.20 118.39 1smc s ILE 90 Ca 0.60 1.70 0.09 0.00 0.00 0.00 0.00 60.65 63.03 1smc s ILE 90 Cb -0.40 -4.09 -0.03 0.00 0.01 0.00 0.00 42.46 37.95 1smc s ILE 90 CO 0.39 0.07 -0.23 -0.54 0.00 0.00 0.00 174.94 174.63 1smc s LYS 91 N 1.53 1.40 -0.18 2.79 1.02 -1.26 -2.04 119.74 123.00 1smc s LYS 91 Ca 0.55 -1.14 0.01 0.00 0.02 0.00 0.00 55.97 55.41 1smc s LYS 91 Cb -0.25 -1.66 0.02 0.00 -0.52 0.00 0.00 37.83 35.42 1smc s LYS 91 CO 0.25 0.41 -0.20 0.08 -0.92 0.00 0.00 175.35 174.97 1smc s VAL 92 N -0.97 2.07 -1.35 3.17 1.01 0.69 -4.89 120.40 120.12 1smc s VAL 92 Ca 0.10 -0.94 -0.16 0.00 0.00 0.00 0.00 61.98 60.98 1smc s VAL 92 Cb -0.10 -1.86 0.07 0.00 0.00 0.00 0.00 36.38 34.49 1smc s VAL 92 CO 0.04 0.54 1.91 0.00 0.00 0.00 0.00 175.10 177.58 1smc n ALA 93 N 4.57 4.37 -1.77 5.51 0.00 -1.26 -0.81 120.51 131.12 1smc n ALA 93 Ca -0.21 -3.90 -0.39 0.00 0.00 0.00 0.00 53.44 48.94 1smc n ALA 93 Cb 0.50 -3.53 -0.01 0.00 0.00 0.00 0.00 19.45 16.41 1smc n ALA 93 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1smc s LEU 94 N 3.17 4.24 0.01 0.00 1.43 -0.54 -1.24 118.68 125.75 1smc s LEU 94 Ca 0.50 2.55 0.00 0.00 -1.03 0.00 0.00 54.13 56.15 1smc s LEU 94 Cb 0.08 -3.91 -0.01 0.00 0.03 0.00 0.00 46.19 42.38 1smc s LEU 94 CO 0.01 -0.74 -0.03 -0.51 0.23 0.00 0.00 176.35 175.31 1smc s ILE 95 N -1.29 0.16 -0.60 -0.59 2.07 0.48 -1.27 121.20 120.16 1smc s ILE 95 Ca 0.56 -0.44 -0.21 0.00 -1.41 0.00 0.00 60.65 59.15 1smc s ILE 95 Cb -0.36 -0.20 0.08 0.00 0.13 0.00 0.00 42.46 42.11 1smc s ILE 95 CO 0.46 -0.18 0.80 0.21 -1.91 0.00 0.00 174.94 174.32 1smc s ASN 96 N -0.65 6.20 0.00 4.50 3.84 -0.61 -1.26 114.94 126.96 1smc s ASN 96 Ca -0.06 -1.09 0.29 0.00 0.21 0.00 0.00 52.86 52.21 1smc s ASN 96 Cb -0.05 -2.35 1.23 0.00 -0.55 0.00 0.00 41.25 39.53 1smc s ASN 96 CO -0.00 -1.20 1.85 0.18 -2.79 0.00 0.00 177.10 175.14 1smc n LEU 97 N 6.88 0.82 -4.77 3.21 4.77 -0.32 -0.09 117.00 127.50 1smc n LEU 97 Ca -0.06 -0.21 -0.40 0.00 -0.03 0.00 0.00 56.01 55.31 1smc n LEU 97 Cb 0.44 -0.07 -0.00 0.00 -2.33 0.00 0.00 43.42 41.46 1smc n LEU 97 CO 0.60 0.14 0.98 -0.62 -1.33 0.00 0.00 177.39 177.16 1smc s ASP 98 N -2.22 6.26 0.35 -1.43 2.15 -1.25 -4.89 116.67 115.63 1smc s ASP 98 Ca 0.35 2.70 0.18 0.00 0.43 0.00 0.00 52.55 56.22 1smc s ASP 98 Cb 0.21 -2.64 0.50 0.00 -0.30 0.00 0.00 42.92 40.69 1smc s ASP 98 CO 0.41 -0.89 1.65 1.55 -0.17 0.00 0.00 175.17 177.71 1smc h PRO 99 N 2.64 0.00 0.00 4.34 0.14 -1.95 -3.32 132.00 133.85 1smc h PRO 99 Ca -0.50 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.64 1smc h PRO 99 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.39 1smc h PRO 99 CO 0.62 0.41 -0.48 0.00 0.14 0.00 0.00 178.00 178.69 1smc n ALA 100 N -2.26 1.25 -3.01 -0.56 0.00 -1.26 -4.82 120.51 109.85 1smc n ALA 100 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.08 1smc n ALA 100 Cb 0.58 0.07 -0.12 0.00 0.00 0.00 0.00 19.45 19.97 1smc n ALA 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1smc s ALA 101 N -1.25 3.20 0.62 0.00 0.00 -1.26 -4.78 121.76 118.29 1smc s ALA 101 Ca 0.00 -1.11 -0.19 0.00 0.00 0.00 0.00 51.96 50.66 1smc s ALA 101 Cb 0.00 -2.10 -0.02 0.00 0.00 0.00 0.00 23.12 21.00 1smc s ALA 101 CO 0.00 -0.46 1.32 -2.14 0.00 0.00 0.00 175.76 174.48 1smc s PRO 102 N 1.56 2.71 -0.20 0.00 0.02 -1.26 -4.46 135.00 133.38 1smc s PRO 102 Ca 0.06 2.13 -0.06 0.00 0.02 0.00 0.00 61.00 63.15 1smc s PRO 102 Cb -0.15 -1.96 -0.03 0.00 0.02 0.00 0.00 34.50 32.37 1smc s PRO 102 CO 0.04 -1.49 0.04 0.42 -0.33 0.00 0.00 177.00 175.67 1smc s ILE 103 N -1.36 4.39 -0.21 2.83 1.01 0.52 -4.98 121.20 123.40 1smc s ILE 103 Ca 0.80 -0.17 -0.07 0.00 0.00 0.00 0.00 60.65 61.20 1smc s ILE 103 Cb -0.39 -2.99 -0.04 0.00 0.01 0.00 0.00 42.46 39.06 1smc s ILE 103 CO 0.42 0.43 0.06 -0.69 0.00 0.00 0.00 174.94 175.17 1smc s VAL 104 N 0.76 4.60 -0.12 2.92 1.01 -1.26 -0.82 120.40 127.49 1smc s VAL 104 Ca 0.02 -0.09 0.01 0.00 0.00 0.00 0.00 61.98 61.92 1smc s VAL 104 Cb -0.14 -3.10 -0.01 0.00 0.00 0.00 0.00 36.38 33.14 1smc s VAL 104 CO 0.02 0.41 -0.17 -0.69 0.00 0.00 0.00 175.10 174.68 1smc s VAL 105 N 0.82 2.69 0.12 2.92 1.01 0.22 -5.03 120.40 123.15 1smc s VAL 105 Ca 0.03 -0.79 0.06 0.00 0.00 0.00 0.00 61.98 61.29 1smc s VAL 105 Cb -0.14 -2.10 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 1smc s VAL 105 CO 0.02 0.54 -0.04 -1.00 0.00 0.00 0.00 175.10 174.62 1smc s HIS 106 N 0.37 2.85 0.10 5.22 3.76 -1.26 -0.85 115.29 125.47 1smc s HIS 106 Ca -0.14 -0.11 -0.36 0.00 -0.15 0.00 0.00 55.06 54.31 1smc s HIS 106 Cb -0.17 -1.44 -0.17 0.00 1.11 0.00 0.00 32.58 31.91 1smc s HIS 106 CO 0.07 0.48 1.19 -2.13 -0.85 0.00 0.00 174.74 173.50 1smc n ARG 107 N 0.38 0.85 0.00 1.40 0.63 -0.94 -1.23 116.66 117.75 1smc n ARG 107 Ca -0.11 0.31 0.00 0.00 -0.92 0.00 0.00 57.85 57.12 1smc n ARG 107 Cb 0.53 -1.85 0.00 0.00 0.45 0.00 0.00 32.46 31.59 1smc n ARG 107 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1smc n GLY 108 N 2.14 1.79 3.77 5.14 0.00 -0.10 -4.96 105.19 112.96 1smc n GLY 108 Ca 0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.86 1smc n GLY 108 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1smc s ASP 109 N -2.12 5.27 -0.20 1.61 1.01 -0.37 -4.76 116.67 117.12 1smc s ASP 109 Ca 0.00 2.12 -0.18 0.00 0.71 0.00 0.00 52.55 55.20 1smc s ASP 109 Cb 0.00 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.33 1smc s ASP 109 CO 0.00 -1.52 0.48 -0.13 0.21 0.00 0.00 175.17 174.21 1smc s ARG 110 N -3.73 4.18 0.00 8.23 0.52 -1.26 -0.91 118.95 125.97 1smc s ARG 110 Ca 0.70 0.34 0.00 0.00 -0.52 0.00 0.00 55.73 56.25 1smc s ARG 110 Cb -0.23 -3.56 -0.00 0.00 0.52 0.00 0.00 34.95 31.68 1smc s ARG 110 CO 0.36 -0.12 0.16 0.44 0.02 0.00 0.00 175.30 176.15 1smc n ILE 111 N 4.51 0.00 -3.73 1.52 -5.35 -0.48 -4.96 119.36 110.88 1smc n ILE 111 Ca -0.06 -0.50 -0.02 0.00 -0.27 0.00 0.00 62.75 61.90 1smc n ILE 111 Cb 0.51 1.00 -0.01 0.00 -1.74 0.00 0.00 39.64 39.40 1smc n ILE 111 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1smc s ALA 112 N -0.72 -1.82 0.06 -1.28 0.00 -1.23 -4.51 121.76 112.27 1smc s ALA 112 Ca 0.00 0.25 0.07 0.00 0.00 0.00 0.00 51.96 52.28 1smc s ALA 112 Cb 0.00 0.57 -0.03 0.00 0.00 0.00 0.00 23.12 23.67 1smc s ALA 112 CO 0.01 -1.05 -0.18 1.14 0.00 0.00 0.00 175.76 175.67 1smc s GLN 113 N -2.98 1.13 -0.20 0.00 -2.07 0.02 -0.97 119.66 114.58 1smc s GLN 113 Ca 0.13 -0.96 -0.03 0.00 -1.82 0.00 0.00 55.36 52.68 1smc s GLN 113 Cb 0.00 -1.25 -0.01 0.00 -1.09 0.00 0.00 33.01 30.67 1smc s GLN 113 CO 0.01 0.30 -0.06 -1.17 -1.32 0.00 0.00 175.29 173.05 1smc s LEU 114 N -1.46 2.84 0.14 2.60 2.96 0.80 -0.58 118.68 125.98 1smc s LEU 114 Ca 0.05 -0.39 0.05 0.00 -0.22 0.00 0.00 54.13 53.62 1smc s LEU 114 Cb -0.09 -1.71 -0.04 0.00 0.50 0.00 0.00 46.19 44.85 1smc s LEU 114 CO 0.02 0.01 0.05 -0.76 -1.32 0.00 0.00 176.35 174.35 1smc s LEU 115 N 1.29 3.55 -0.12 -0.68 1.02 0.09 -1.45 118.68 122.38 1smc s LEU 115 Ca 0.03 -0.22 0.03 0.00 0.02 0.00 0.00 54.13 54.00 1smc s LEU 115 Cb -0.14 -2.22 0.00 0.00 0.02 0.00 0.00 46.19 43.86 1smc s LEU 115 CO -0.03 0.12 -0.23 -0.69 0.02 0.00 0.00 176.35 175.54 1smc s VAL 116 N -1.58 2.10 0.14 -1.59 1.01 -1.26 -0.73 120.40 118.48 1smc s VAL 116 Ca 0.28 -0.99 0.05 0.00 0.00 0.00 0.00 61.98 61.32 1smc s VAL 116 Cb -0.10 -1.82 -0.04 0.00 0.00 0.00 0.00 36.38 34.42 1smc s VAL 116 CO 0.20 0.55 -0.11 -1.10 0.00 0.00 0.00 175.10 174.65 1smc s GLN 117 N 0.56 1.04 0.62 2.72 -0.21 -0.47 -4.98 119.66 118.93 1smc s GLN 117 Ca -0.13 -1.40 -0.17 0.00 0.02 0.00 0.00 55.36 53.67 1smc s GLN 117 Cb -0.17 -0.65 -0.02 0.00 1.00 0.00 0.00 33.01 33.17 1smc s GLN 117 CO 0.04 0.09 1.15 1.03 -2.12 0.00 0.00 175.29 175.48 1smc s ARG 118 N -3.54 2.90 0.03 2.91 0.52 -1.26 0.01 118.95 120.52 1smc s ARG 118 Ca 0.15 1.62 0.02 0.00 -0.52 0.00 0.00 55.73 57.00 1smc s ARG 118 Cb 0.01 -1.94 -0.02 0.00 0.52 0.00 0.00 34.95 33.52 1smc s ARG 118 CO 0.01 -1.21 -0.08 0.54 0.02 0.00 0.00 175.30 174.58 1smc s VAL 119 N -1.93 0.53 -0.22 3.52 0.11 -0.52 -4.76 120.40 117.13 1smc s VAL 119 Ca 0.72 -0.92 -0.19 0.00 -2.93 0.00 0.00 61.98 58.67 1smc s VAL 119 Cb -0.25 -0.57 -0.03 0.00 -1.53 0.00 0.00 36.38 34.00 1smc s VAL 119 CO 0.36 -0.28 0.54 -1.61 -3.33 0.00 0.00 175.10 170.78 1smc s GLU 120 N -1.29 4.16 -1.22 1.54 0.41 -1.26 -4.71 118.70 116.33 1smc s GLU 120 Ca -0.07 0.43 -0.07 0.00 -0.41 0.00 0.00 54.97 54.85 1smc s GLU 120 Cb -0.08 -3.59 0.21 0.00 -1.78 0.00 0.00 34.13 28.88 1smc s GLU 120 CO 0.00 -0.23 1.85 1.28 -0.49 0.00 0.00 175.26 177.67 1smc n LEU 121 N 5.06 6.87 -4.77 1.80 4.77 -1.26 -4.96 117.00 124.51 1smc n LEU 121 Ca -0.04 -4.89 -0.40 0.00 -0.03 0.00 0.00 56.01 50.64 1smc n LEU 121 Cb 0.50 -1.38 -0.01 0.00 -2.33 0.00 0.00 43.42 40.20 1smc n LEU 121 CO 0.42 1.62 1.03 0.68 -1.33 0.00 0.00 177.39 179.81 1smc s VAL 122 N -1.06 2.44 -0.35 4.08 -7.23 -1.26 -4.98 120.40 112.03 1smc s VAL 122 Ca 0.39 0.43 -0.18 0.00 -1.81 0.00 0.00 61.98 60.81 1smc s VAL 122 Cb 0.10 -3.27 -0.00 0.00 0.56 0.00 0.00 36.38 33.78 1smc s VAL 122 CO 0.01 0.09 0.53 -0.70 -0.31 0.00 0.00 175.10 174.72 1smc s GLU 123 N -2.03 3.61 0.22 4.82 2.56 -1.26 -5.05 118.70 121.57 1smc s GLU 123 Ca 0.53 -0.15 -0.30 0.00 0.00 0.00 0.00 54.97 55.05 1smc s GLU 123 Cb -0.42 -3.82 -0.09 0.00 2.00 0.00 0.00 34.13 31.81 1smc s GLU 123 CO 0.56 -0.67 1.31 -0.51 -0.56 0.00 0.00 175.26 175.38 1smc s LEU 124 N 2.44 4.42 -0.15 2.70 1.02 -1.26 -5.01 118.68 122.85 1smc s LEU 124 Ca 0.19 2.45 -0.01 0.00 0.02 0.00 0.00 54.13 56.79 1smc s LEU 124 Cb -0.15 -3.62 0.04 0.00 0.02 0.00 0.00 46.19 42.48 1smc s LEU 124 CO 0.14 -0.52 -0.05 -0.69 0.02 0.00 0.00 176.35 175.25 1smc s VAL 125 N -0.13 1.01 0.09 -1.59 1.01 -1.26 -5.11 120.40 114.41 1smc s VAL 125 Ca 0.55 -0.52 -0.31 0.00 0.00 0.00 0.00 61.98 61.71 1smc s VAL 125 Cb -0.37 -1.18 -0.07 0.00 0.00 0.00 0.00 36.38 34.76 1smc s VAL 125 CO 0.41 0.15 1.38 -0.70 0.00 0.00 0.00 175.10 176.34 1smc s GLU 126 N 1.68 4.32 0.31 2.72 2.12 -1.26 -5.03 118.70 123.56 1smc s GLU 126 Ca 0.02 2.04 0.10 0.00 0.36 0.00 0.00 54.97 57.48 1smc s GLU 126 Cb -0.15 -3.33 -0.05 0.00 0.26 0.00 0.00 34.13 30.87 1smc s GLU 126 CO -0.08 -0.46 -0.02 0.14 -0.54 0.00 0.00 175.26 174.30 1smc s VAL 127 N 1.39 2.86 0.03 3.70 -7.23 -1.26 -5.08 120.40 114.80 1smc s VAL 127 Ca 0.64 -2.02 -0.25 0.00 -1.81 0.00 0.00 61.98 58.55 1smc s VAL 127 Cb -0.35 -2.73 -0.18 0.00 0.56 0.00 0.00 36.38 33.68 1smc s VAL 127 CO 0.29 -0.29 1.48 0.77 -0.31 0.00 0.00 175.10 177.05 1smc h SER 128 N 1.90 -0.00 -4.95 4.85 4.64 -2.10 -3.48 113.55 114.42 1smc h SER 128 Ca -0.43 -0.26 0.14 0.00 -0.47 0.00 0.00 61.79 60.77 1smc h SER 128 Cb 1.25 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 63.22 1smc h SER 128 CO 0.64 0.26 0.49 -0.94 -0.87 0.00 0.00 176.83 176.40 1smc s SER 129 N -5.46 -0.29 0.00 4.97 1.04 -1.26 -5.35 113.70 107.35 1smc s SER 129 Ca -0.15 -0.17 0.15 0.00 0.48 0.00 0.00 55.95 56.26 1smc s SER 129 Cb 0.04 0.43 0.12 0.00 0.10 0.00 0.00 66.02 66.70 1smc s SER 129 CO 0.67 -0.74 0.96 0.49 0.98 0.00 0.00 173.24 175.59