#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smc s MET 1 N 0.00 4.20 0.00 0.00 -2.45 -1.26 -4.96 119.30 114.83 1smc s MET 1 Ca 0.00 2.21 0.00 0.00 -1.25 0.00 0.00 55.69 56.65 1smc s MET 1 Cb 0.00 -3.81 0.00 0.00 1.25 0.00 0.00 34.83 32.27 1smc s MET 1 CO 0.00 -0.77 0.00 0.45 1.05 0.00 0.00 175.02 175.75 1smc n SER 2 N 6.40 1.88 -2.71 1.11 2.88 -1.26 -5.16 113.62 116.76 1smc n SER 2 Ca 0.16 -0.28 -0.07 0.00 -1.33 0.00 0.00 58.87 57.35 1smc n SER 2 Cb 0.42 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.88 1smc n SER 2 CO 0.00 0.00 0.00 1.07 -1.23 0.00 0.00 175.04 174.88 1smc n THR 3 N 0.00 0.00 -3.70 2.46 5.66 -1.26 -5.13 114.28 112.30 1smc n THR 3 Ca 0.00 -0.56 -0.22 0.00 -3.05 0.00 0.00 64.05 60.22 1smc n THR 3 Cb 0.00 -0.27 -0.01 0.00 -1.55 0.00 0.00 70.33 68.50 1smc n THR 3 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1smc s THR 4 N -0.86 5.02 -0.25 1.09 -4.23 -1.26 -5.09 115.64 110.05 1smc s THR 4 Ca 0.06 -0.82 0.02 0.00 -1.18 0.00 0.00 61.69 59.77 1smc s THR 4 Cb -0.00 -3.79 0.05 0.00 1.34 0.00 0.00 72.50 70.10 1smc s THR 4 CO 0.04 -0.37 -0.11 -0.22 -0.54 0.00 0.00 174.62 173.42 1smc s LEU 5 N -4.12 3.33 0.19 4.79 2.96 -1.26 -4.89 118.68 119.68 1smc s LEU 5 Ca 0.38 -1.29 -0.30 0.00 -0.22 0.00 0.00 54.13 52.69 1smc s LEU 5 Cb -0.09 -1.56 -0.09 0.00 0.50 0.00 0.00 46.19 44.95 1smc s LEU 5 CO 0.32 -0.17 1.36 0.00 -1.32 0.00 0.00 176.35 176.53 1smc s ALA 6 N 1.14 3.57 0.00 5.97 0.00 -1.26 -4.94 121.76 126.24 1smc s ALA 6 Ca -0.07 1.17 0.01 0.00 0.00 0.00 0.00 51.96 53.07 1smc s ALA 6 Cb -0.19 -3.51 -0.01 0.00 0.00 0.00 0.00 23.12 19.41 1smc s ALA 6 CO -0.06 -0.60 -0.04 -1.50 0.00 0.00 0.00 175.76 173.56 1smc s ILE 7 N 0.28 0.32 -0.13 0.00 2.07 -1.26 -1.67 121.20 120.82 1smc s ILE 7 Ca 0.59 -0.27 0.02 0.00 -1.41 0.00 0.00 60.65 59.58 1smc s ILE 7 Cb -0.38 -0.29 -0.00 0.00 0.13 0.00 0.00 42.46 41.91 1smc s ILE 7 CO 0.38 0.03 -0.18 -0.69 -1.91 0.00 0.00 174.94 172.56 1smc s VAL 8 N -0.24 2.49 -0.75 4.00 1.01 -0.13 -5.00 120.40 121.78 1smc s VAL 8 Ca 0.00 -0.85 -0.19 0.00 0.00 0.00 0.00 61.98 60.94 1smc s VAL 8 Cb -0.02 -2.01 0.11 0.00 0.00 0.00 0.00 36.38 34.46 1smc s VAL 8 CO -0.00 0.54 0.93 -0.13 0.00 0.00 0.00 175.10 176.43 1smc s ARG 9 N 0.56 3.30 0.43 2.72 0.52 -1.26 -1.92 118.95 123.30 1smc s ARG 9 Ca -0.11 -1.44 0.12 0.00 -0.52 0.00 0.00 55.73 53.78 1smc s ARG 9 Cb -0.16 -4.50 0.94 0.00 0.52 0.00 0.00 34.95 31.75 1smc s ARG 9 CO 0.04 -1.68 1.99 -0.07 0.02 0.00 0.00 175.30 175.60 1smc h LEU 10 N 10.32 0.11 -7.98 2.53 3.38 -1.33 -3.33 115.31 119.01 1smc h LEU 10 Ca -0.10 -0.02 -0.69 0.00 0.09 0.00 0.00 57.88 57.16 1smc h LEU 10 Cb 1.06 -0.03 -0.33 0.00 0.09 0.00 0.00 40.66 41.45 1smc h LEU 10 CO 1.10 0.24 -0.63 -0.62 0.09 0.00 0.00 178.44 178.62 1smc s ASP 11 N -6.94 5.10 0.00 -0.43 -1.08 -0.84 -4.99 116.67 107.49 1smc s ASP 11 Ca -0.05 -1.54 0.30 0.00 -0.52 0.00 0.00 52.55 50.75 1smc s ASP 11 Cb 0.16 -1.78 1.48 0.00 -1.46 0.00 0.00 42.92 41.32 1smc s ASP 11 CO 0.71 -0.38 2.02 -0.81 0.52 0.00 0.00 175.17 177.24 1smc n PRO 12 N 4.64 0.53 -0.00 4.34 -0.04 -1.25 -2.98 135.00 140.24 1smc n PRO 12 Ca -0.09 -0.05 0.14 0.00 -0.04 0.00 0.00 63.50 63.46 1smc n PRO 12 Cb 0.43 -1.50 0.76 0.00 -0.04 0.00 0.00 33.50 33.15 1smc n PRO 12 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1smc n GLY 13 N 1.26 -0.64 3.86 0.55 0.00 -1.26 -4.85 105.19 104.12 1smc n GLY 13 Ca 0.15 -0.28 -0.31 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.94 4.14 0.57 0.99 1.43 -1.16 -5.05 118.68 117.66 1smc s LEU 14 Ca 0.42 0.16 -0.19 0.00 -1.03 0.00 0.00 54.13 53.49 1smc s LEU 14 Cb 0.21 -2.77 -0.05 0.00 0.03 0.00 0.00 46.19 43.61 1smc s LEU 14 CO 0.34 0.17 1.13 -2.84 0.23 0.00 0.00 176.35 175.38 1smc s PRO 15 N -2.47 3.24 0.19 1.29 0.02 -1.26 -4.98 135.00 131.03 1smc s PRO 15 Ca 0.33 1.58 -0.32 0.00 0.02 0.00 0.00 61.00 62.61 1smc s PRO 15 Cb -0.13 -1.99 -0.12 0.00 0.02 0.00 0.00 34.50 32.28 1smc s PRO 15 CO 0.26 -0.93 1.75 -0.11 -0.33 0.00 0.00 177.00 177.63 1smc n LEU 16 N -1.52 3.98 -4.60 -5.54 7.94 -1.26 -4.94 117.00 111.06 1smc n LEU 16 Ca 0.11 1.04 -0.42 0.00 -1.11 0.00 0.00 56.01 55.64 1smc n LEU 16 Cb 0.51 -1.56 0.01 0.00 0.53 0.00 0.00 43.42 42.90 1smc n LEU 16 CO 0.43 0.17 0.56 -2.65 -1.11 0.00 0.00 177.39 174.79 1smc n PRO 17 N 4.35 1.32 -3.94 1.96 -0.02 -1.26 -5.01 135.00 132.41 1smc n PRO 17 Ca 0.17 0.47 -0.08 0.00 -2.02 0.00 0.00 63.50 62.03 1smc n PRO 17 Cb 0.35 -1.98 -0.09 0.00 -0.02 0.00 0.00 33.50 31.76 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 -0.71 0.23 -0.34 2.55 1.04 -1.26 -4.98 113.70 110.23 1smc s SER 18 Ca 0.62 -0.70 -0.26 0.00 0.48 0.00 0.00 55.95 56.09 1smc s SER 18 Cb -0.58 0.27 0.01 0.00 0.10 0.00 0.00 66.02 65.82 1smc s SER 18 CO 0.57 -0.63 0.90 -0.60 0.98 0.00 0.00 173.24 174.47 1smc s ARG 19 N -3.51 3.92 0.21 4.02 3.52 -1.26 -3.48 118.95 122.37 1smc s ARG 19 Ca 0.03 0.67 -0.07 0.00 -0.13 0.00 0.00 55.73 56.22 1smc s ARG 19 Cb 0.04 -3.77 0.15 0.00 -1.56 0.00 0.00 34.95 29.81 1smc s ARG 19 CO -0.09 -0.84 1.71 0.00 -0.81 0.00 0.00 175.30 175.27 1smc h ALA 20 N 8.28 0.95 -2.84 6.12 0.00 -1.95 -3.44 119.26 126.38 1smc h ALA 20 Ca -0.23 -0.27 -0.30 0.00 0.00 0.00 0.00 54.91 54.11 1smc h ALA 20 Cb 1.08 -0.25 -0.19 0.00 0.00 0.00 0.00 17.79 18.43 1smc h ALA 20 CO 0.96 0.66 -0.73 -1.01 0.00 0.00 0.00 179.25 179.12 1smc s HIS 21 N -5.20 0.94 0.29 0.00 3.76 -1.26 -5.08 115.29 108.74 1smc s HIS 21 Ca -0.12 -0.63 0.03 0.00 -0.15 0.00 0.00 55.06 54.19 1smc s HIS 21 Cb 0.15 -0.53 0.65 0.00 1.11 0.00 0.00 32.58 33.95 1smc s HIS 21 CO 0.84 -0.04 1.77 -0.44 -0.85 0.00 0.00 174.74 176.03 1smc h ASP 22 N 3.80 0.69 -0.54 1.40 3.32 -2.02 -1.29 116.42 121.78 1smc h ASP 22 Ca -0.37 0.09 0.00 0.00 0.02 0.00 0.00 57.03 56.77 1smc h ASP 22 Cb 1.19 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.71 1smc h ASP 22 CO 0.50 0.27 0.00 0.61 -1.72 0.00 0.00 179.24 178.90 1smc n GLY 23 N -1.33 2.28 3.67 2.75 0.00 -1.26 -4.99 105.19 106.31 1smc n GLY 23 Ca 0.21 -0.67 -0.44 0.00 0.00 0.00 0.00 46.02 45.12 1smc n GLY 23 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1smc n ASP 24 N 1.31 2.70 0.05 1.61 9.92 -0.49 -4.89 116.55 126.76 1smc n ASP 24 Ca 0.20 1.15 0.01 0.00 -0.53 0.00 0.00 54.79 55.62 1smc n ASP 24 Cb 0.56 -1.43 0.33 0.00 -0.64 0.00 0.00 41.12 39.94 1smc n ASP 24 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1smc h ALA 25 N 3.89 1.42 -2.14 2.24 0.00 -1.94 -3.46 119.26 119.27 1smc h ALA 25 Ca -0.45 -0.21 -0.47 0.00 0.00 0.00 0.00 54.91 53.78 1smc h ALA 25 Cb 1.28 -0.12 -0.14 0.00 0.00 0.00 0.00 17.79 18.81 1smc h ALA 25 CO 0.73 0.41 -0.69 0.20 0.00 0.00 0.00 179.25 179.89 1smc s GLY 26 N -3.93 1.67 -0.01 0.00 0.00 -1.26 -4.50 107.32 99.29 1smc s GLY 26 Ca -0.07 -1.81 0.02 0.00 0.00 0.00 0.00 44.72 42.87 1smc s GLY 26 CO 0.75 -1.80 -0.05 -1.34 0.00 0.00 0.00 173.10 170.66 1smc s VAL 27 N -3.02 3.77 0.11 1.40 -7.23 -0.86 -4.57 120.40 110.00 1smc s VAL 27 Ca 0.27 -0.67 -0.30 0.00 -1.81 0.00 0.00 61.98 59.47 1smc s VAL 27 Cb 0.02 -2.63 -0.06 0.00 0.56 0.00 0.00 36.38 34.28 1smc s VAL 27 CO 0.10 0.43 0.98 -1.81 -0.31 0.00 0.00 175.10 174.49 1smc s ASP 28 N -1.32 7.46 0.01 4.85 1.01 -1.23 -0.83 116.67 126.63 1smc s ASP 28 Ca 0.17 1.82 -0.07 0.00 0.71 0.00 0.00 52.55 55.18 1smc s ASP 28 Cb -0.11 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.18 1smc s ASP 28 CO 0.07 -0.10 0.27 -0.76 0.21 0.00 0.00 175.17 174.86 1smc s LEU 29 N 0.01 4.37 0.18 1.23 1.43 -0.07 -4.43 118.68 121.40 1smc s LEU 29 Ca 0.48 0.57 0.05 0.00 -1.03 0.00 0.00 54.13 54.20 1smc s LEU 29 Cb -0.24 -2.67 -0.04 0.00 0.03 0.00 0.00 46.19 43.28 1smc s LEU 29 CO 0.30 0.26 0.17 -0.31 0.23 0.00 0.00 176.35 177.00 1smc s TYR 30 N -1.29 3.20 -0.11 0.29 1.51 -1.26 -1.19 117.35 118.50 1smc s TYR 30 Ca 0.27 -0.01 -0.25 0.00 -1.01 0.00 0.00 57.07 56.07 1smc s TYR 30 Cb -0.13 -1.52 -0.02 0.00 -0.11 0.00 0.00 41.96 40.17 1smc s TYR 30 CO 0.16 0.52 0.81 0.45 -1.11 0.00 0.00 175.55 176.37 1smc s SER 31 N -3.26 7.02 0.00 2.29 0.15 0.00 -4.06 113.70 115.85 1smc s SER 31 Ca 0.32 1.25 0.24 0.00 0.70 0.00 0.00 55.95 58.45 1smc s SER 31 Cb -0.10 -2.46 1.16 0.00 -1.71 0.00 0.00 66.02 62.91 1smc s SER 31 CO 0.25 -0.28 1.78 0.00 1.20 0.00 0.00 173.24 176.18 1smc n ALA 32 N 4.55 2.18 -2.49 5.45 0.00 -0.21 -0.26 120.51 129.72 1smc n ALA 32 Ca 0.03 -0.11 -0.13 0.00 0.00 0.00 0.00 53.44 53.23 1smc n ALA 32 Cb 0.50 -1.38 -0.11 0.00 0.00 0.00 0.00 19.45 18.46 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 -2.67 0.79 -0.04 0.00 -1.05 -1.26 -4.80 118.70 109.67 1smc s GLU 33 Ca 0.20 -1.12 -0.25 0.00 -0.15 0.00 0.00 54.97 53.65 1smc s GLU 33 Cb 0.16 -0.43 -0.04 0.00 -0.44 0.00 0.00 34.13 33.38 1smc s GLU 33 CO 0.38 0.06 0.76 -0.51 0.95 0.00 0.00 175.26 176.90 1smc s ASP 34 N -2.40 7.09 -0.14 0.83 1.01 -1.26 -2.58 116.67 119.22 1smc s ASP 34 Ca 0.04 1.31 -0.20 0.00 0.71 0.00 0.00 52.55 54.40 1smc s ASP 34 Cb -0.03 -2.45 0.05 0.00 1.01 0.00 0.00 42.92 41.51 1smc s ASP 34 CO -0.01 -0.13 0.53 0.54 0.21 0.00 0.00 175.17 176.31 1smc s VAL 35 N 0.74 0.01 -0.12 -1.27 0.11 -0.52 -4.97 120.40 114.39 1smc s VAL 35 Ca 0.40 -0.09 0.03 0.00 -2.93 0.00 0.00 61.98 59.40 1smc s VAL 35 Cb -0.19 -0.78 0.01 0.00 -1.53 0.00 0.00 36.38 33.89 1smc s VAL 35 CO 0.21 -0.05 -0.23 -0.70 -3.33 0.00 0.00 175.10 171.00 1smc s GLU 36 N -0.30 3.02 -0.35 1.54 2.12 -1.26 0.01 118.70 123.47 1smc s GLU 36 Ca -0.05 -0.86 -0.08 0.00 0.36 0.00 0.00 54.97 54.34 1smc s GLU 36 Cb -0.03 -2.36 0.03 0.00 0.26 0.00 0.00 34.13 32.03 1smc s GLU 36 CO 0.03 0.08 0.14 -0.51 -0.54 0.00 0.00 175.26 174.46 1smc s LEU 37 N 0.59 4.42 0.82 2.70 1.43 0.10 -4.97 118.68 123.77 1smc s LEU 37 Ca -0.13 -1.06 -0.11 0.00 -1.03 0.00 0.00 54.13 51.80 1smc s LEU 37 Cb -0.17 -1.92 0.09 0.00 0.03 0.00 0.00 46.19 44.22 1smc s LEU 37 CO 0.03 -0.34 1.10 0.00 0.23 0.00 0.00 176.35 177.38 1smc s ALA 38 N 1.46 1.95 0.07 4.21 0.00 -1.26 -1.23 121.76 126.97 1smc s ALA 38 Ca -0.00 0.31 -0.37 0.00 0.00 0.00 0.00 51.96 51.90 1smc s ALA 38 Cb -0.19 -3.31 -0.17 0.00 0.00 0.00 0.00 23.12 19.45 1smc s ALA 38 CO 0.04 -2.10 1.36 -2.30 0.00 0.00 0.00 175.76 172.76 1smc n PRO 39 N -3.75 1.16 -0.35 0.00 -0.02 -1.26 -1.29 135.00 129.48 1smc n PRO 39 Ca 0.09 0.42 0.00 0.00 -2.02 0.00 0.00 63.50 61.99 1smc n PRO 39 Cb 0.53 -2.06 0.00 0.00 -0.02 0.00 0.00 33.50 31.95 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 2.59 2.17 3.89 -1.23 0.00 0.43 -5.00 105.19 108.03 1smc n GLY 40 Ca 0.19 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.02 3.67 0.33 1.61 1.81 -0.41 -4.77 118.95 121.17 1smc s ARG 41 Ca 0.00 0.01 0.09 0.00 -1.72 0.00 0.00 55.73 54.11 1smc s ARG 41 Cb 0.00 -2.79 -0.06 0.00 -0.45 0.00 0.00 34.95 31.65 1smc s ARG 41 CO 0.00 0.42 -0.09 -0.98 -0.68 0.00 0.00 175.30 173.96 1smc s ARG 42 N -2.74 1.76 0.06 3.54 1.70 -1.26 -1.11 118.95 120.91 1smc s ARG 42 Ca 0.43 -1.90 -0.11 0.00 -0.47 0.00 0.00 55.73 53.68 1smc s ARG 42 Cb -0.12 -1.61 0.01 0.00 -0.57 0.00 0.00 34.95 32.66 1smc s ARG 42 CO 0.24 0.13 0.24 0.00 -1.08 0.00 0.00 175.30 174.83 1smc s ALA 43 N -2.68 -0.47 -0.41 7.88 0.00 -0.08 -4.99 121.76 121.02 1smc s ALA 43 Ca 0.32 -0.26 -0.14 0.00 0.00 0.00 0.00 51.96 51.88 1smc s ALA 43 Cb 0.02 0.38 0.03 0.00 0.00 0.00 0.00 23.12 23.55 1smc s ALA 43 CO 0.16 -0.44 0.28 -1.17 0.00 0.00 0.00 175.76 174.59 1smc s LEU 44 N -2.33 5.05 -0.17 0.00 2.96 -1.26 -1.33 118.68 121.60 1smc s LEU 44 Ca -0.02 -0.98 -0.05 0.00 -0.22 0.00 0.00 54.13 52.87 1smc s LEU 44 Cb 0.01 -2.12 -0.03 0.00 0.50 0.00 0.00 46.19 44.54 1smc s LEU 44 CO -0.06 -0.45 0.00 -0.69 -1.32 0.00 0.00 176.35 173.83 1smc s VAL 45 N 1.64 4.24 0.26 1.68 1.01 -0.02 -4.86 120.40 124.34 1smc s VAL 45 Ca 0.04 -0.23 -0.30 0.00 0.00 0.00 0.00 61.98 61.49 1smc s VAL 45 Cb -0.20 -2.88 -0.09 0.00 0.00 0.00 0.00 36.38 33.21 1smc s VAL 45 CO 0.09 0.48 1.07 -0.13 0.00 0.00 0.00 175.10 176.61 1smc s ARG 46 N 0.35 4.67 0.00 2.72 0.52 -1.26 0.32 118.95 126.27 1smc s ARG 46 Ca -0.01 1.74 0.19 0.00 -0.52 0.00 0.00 55.73 57.13 1smc s ARG 46 Cb -0.13 -3.21 -0.16 0.00 0.52 0.00 0.00 34.95 31.96 1smc s ARG 46 CO 0.02 0.25 0.85 0.25 0.02 0.00 0.00 175.30 176.69 1smc n THR 47 N 1.38 0.00 -1.06 0.02 -2.24 -0.92 -1.05 114.28 110.42 1smc n THR 47 Ca -0.01 -0.11 -0.02 0.00 -2.27 0.00 0.00 64.05 61.65 1smc n THR 47 Cb 0.45 1.06 -0.01 0.00 -2.10 0.00 0.00 70.33 69.73 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 1.42 0.53 3.17 3.38 0.00 -1.26 -4.47 105.19 107.96 1smc n GLY 48 Ca 0.05 -0.32 -0.12 0.00 0.00 0.00 0.00 46.02 45.62 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 0.81 0.04 1.61 -7.23 -1.26 -0.82 120.40 111.63 1smc s VAL 49 Ca 0.00 -1.76 0.03 0.00 -1.81 0.00 0.00 61.98 58.44 1smc s VAL 49 Cb 0.00 -1.48 -0.02 0.00 0.56 0.00 0.00 36.38 35.44 1smc s VAL 49 CO 0.00 -0.70 -0.11 0.00 -0.31 0.00 0.00 175.10 173.98 1smc s ALA 50 N -2.96 0.84 0.18 1.32 0.00 -0.81 -1.19 121.76 119.14 1smc s ALA 50 Ca 0.08 -0.77 0.04 0.00 0.00 0.00 0.00 51.96 51.31 1smc s ALA 50 Cb 0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 23.12 23.01 1smc s ALA 50 CO -0.02 0.10 -0.05 0.14 0.00 0.00 0.00 175.76 175.93 1smc s VAL 51 N -1.06 1.02 -0.61 0.00 -7.23 -1.26 -0.95 120.40 110.30 1smc s VAL 51 Ca -0.04 -2.03 0.01 0.00 -1.81 0.00 0.00 61.98 58.11 1smc s VAL 51 Cb -0.08 -2.06 0.15 0.00 0.56 0.00 0.00 36.38 34.95 1smc s VAL 51 CO 0.01 -0.56 0.39 0.00 -0.31 0.00 0.00 175.10 174.64 1smc s ALA 52 N -3.43 3.54 0.12 1.32 0.00 -0.67 -4.49 121.76 118.15 1smc s ALA 52 Ca 0.22 -3.39 -0.31 0.00 0.00 0.00 0.00 51.96 48.48 1smc s ALA 52 Cb 0.04 -2.40 -0.09 0.00 0.00 0.00 0.00 23.12 20.67 1smc s ALA 52 CO 0.04 -2.07 1.64 0.08 0.00 0.00 0.00 175.76 175.45 1smc s VAL 53 N -0.43 2.77 0.50 0.00 1.01 -1.26 -4.38 120.40 118.61 1smc s VAL 53 Ca 0.19 0.40 -0.23 0.00 0.00 0.00 0.00 61.98 62.33 1smc s VAL 53 Cb -0.20 -3.25 -0.07 0.00 0.00 0.00 0.00 36.38 32.85 1smc s VAL 53 CO -0.04 0.01 1.24 -2.65 0.00 0.00 0.00 175.10 173.67 1smc n PRO 54 N 4.91 1.66 -1.70 2.72 -0.02 -1.26 -4.41 135.00 136.88 1smc n PRO 54 Ca 0.15 0.60 -0.43 0.00 -2.02 0.00 0.00 63.50 61.80 1smc n PRO 54 Cb 0.39 -2.41 -0.03 0.00 -0.02 0.00 0.00 33.50 31.44 1smc n PRO 54 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1smc n PHE 55 N -0.77 2.55 -0.02 6.00 7.35 -1.26 -0.61 117.46 130.69 1smc n PHE 55 Ca 0.09 0.24 0.00 0.00 -0.76 0.00 0.00 57.45 57.02 1smc n PHE 55 Cb 0.43 -2.58 0.00 0.00 0.35 0.00 0.00 39.48 37.68 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 2.93 0.49 3.65 7.13 0.00 -1.26 -5.06 105.19 113.07 1smc n GLY 56 Ca 0.13 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.84 2.01 -0.01 1.61 -1.94 0.21 -1.73 119.30 118.62 1smc s MET 57 Ca 0.00 -2.19 -0.02 0.00 -1.71 0.00 0.00 55.69 51.77 1smc s MET 57 Cb 0.00 -1.53 -0.00 0.00 2.01 0.00 0.00 34.83 35.31 1smc s MET 57 CO 0.00 -0.16 0.04 0.54 -0.01 0.00 0.00 175.02 175.43 1smc s VAL 58 N -2.81 0.03 0.06 -6.03 0.11 0.21 -4.19 120.40 107.78 1smc s VAL 58 Ca 0.26 -0.23 -0.12 0.00 -2.93 0.00 0.00 61.98 58.96 1smc s VAL 58 Cb 0.07 -0.14 -0.06 0.00 -1.53 0.00 0.00 36.38 34.72 1smc s VAL 58 CO 0.13 -0.13 0.42 -0.83 -3.33 0.00 0.00 175.10 171.36 1smc s GLY 59 N -0.38 2.40 -0.07 6.54 0.00 -0.52 -1.43 107.32 113.86 1smc s GLY 59 Ca -0.04 -0.30 0.01 0.00 0.00 0.00 0.00 44.72 44.39 1smc s GLY 59 CO -0.00 -0.03 -0.08 1.08 0.00 0.00 0.00 173.10 174.07 1smc s LEU 60 N -1.66 1.40 -0.35 0.66 1.43 0.62 -0.73 118.68 120.05 1smc s LEU 60 Ca 0.31 -0.24 -0.13 0.00 -1.03 0.00 0.00 54.13 53.04 1smc s LEU 60 Cb -0.15 -0.69 -0.01 0.00 0.03 0.00 0.00 46.19 45.37 1smc s LEU 60 CO 0.17 -0.04 0.25 -0.69 0.23 0.00 0.00 176.35 176.27 1smc s VAL 61 N 1.02 5.28 0.13 -1.59 1.01 0.61 -0.83 120.40 126.03 1smc s VAL 61 Ca -0.09 -0.29 0.07 0.00 0.00 0.00 0.00 61.98 61.68 1smc s VAL 61 Cb -0.14 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.45 1smc s VAL 61 CO -0.00 -0.06 -0.08 -1.00 0.00 0.00 0.00 175.10 173.96 1smc s HIS 62 N 1.72 2.74 0.68 5.22 3.76 -0.12 -1.42 115.29 127.87 1smc s HIS 62 Ca 0.06 -0.17 -0.14 0.00 -0.15 0.00 0.00 55.06 54.66 1smc s HIS 62 Cb -0.18 -1.39 0.01 0.00 1.11 0.00 0.00 32.58 32.13 1smc s HIS 62 CO 0.10 0.46 1.11 -2.14 -0.85 0.00 0.00 174.74 173.42 1smc s PRO 63 N -2.46 2.69 0.02 8.40 0.02 -1.26 -1.41 135.00 140.99 1smc s PRO 63 Ca 0.23 1.36 -0.27 0.00 0.02 0.00 0.00 61.00 62.34 1smc s PRO 63 Cb -0.10 -1.94 -0.04 0.00 0.02 0.00 0.00 34.50 32.43 1smc s PRO 63 CO 0.15 -1.33 0.85 1.03 -0.33 0.00 0.00 177.00 177.36 1smc s ARG 64 N -4.23 4.54 0.01 5.54 0.52 -1.26 -4.69 118.95 119.37 1smc s ARG 64 Ca 0.66 1.19 -0.25 0.00 -0.52 0.00 0.00 55.73 56.81 1smc s ARG 64 Cb -0.20 -3.41 -0.19 0.00 0.52 0.00 0.00 34.95 31.67 1smc s ARG 64 CO 0.44 0.12 1.39 0.66 0.02 0.00 0.00 175.30 177.93 1smc h SER 65 N 6.25 -0.01 0.00 0.23 4.64 -1.97 -3.00 113.55 119.69 1smc h SER 65 Ca -0.42 -0.35 0.00 0.00 -0.47 0.00 0.00 61.79 60.55 1smc h SER 65 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1smc h SER 65 CO 0.73 0.35 0.00 0.61 -0.87 0.00 0.00 176.83 177.65 1smc n GLY 66 N -0.13 -3.17 0.48 -0.77 0.00 -1.26 -1.08 105.19 99.26 1smc n GLY 66 Ca -0.08 0.58 0.28 0.00 0.00 0.00 0.00 46.02 46.80 1smc n GLY 66 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1smc h LEU 67 N 0.00 0.00 -0.21 0.99 3.38 -1.95 -1.66 115.31 115.86 1smc h LEU 67 Ca 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1smc h LEU 67 Cb 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1smc h LEU 67 CO 0.00 0.00 0.05 0.00 0.09 0.00 0.00 178.44 178.58 1smc h ALA 68 N 1.20 0.28 0.03 1.53 0.00 -0.95 -2.04 119.26 119.30 1smc h ALA 68 Ca 0.42 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1smc h ALA 68 Cb 2.03 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.74 1smc h ALA 68 CO -0.00 -0.07 -0.01 1.15 0.00 0.00 0.00 179.25 180.32 1smc h THR 69 N 0.16 1.38 -0.57 0.00 2.02 -0.97 -0.92 112.91 114.02 1smc h THR 69 Ca 0.07 -1.36 -0.07 0.00 0.77 0.00 0.00 66.41 65.82 1smc h THR 69 Cb 0.28 2.28 -0.02 0.00 -1.74 0.00 0.00 68.15 68.95 1smc h THR 69 CO 0.00 0.34 0.09 0.03 0.37 0.00 0.00 175.52 176.35 1smc h ARG 70 N -0.64 0.92 0.00 6.66 3.08 -1.40 -3.38 114.38 119.62 1smc h ARG 70 Ca -0.00 -0.23 0.00 0.00 0.07 0.00 0.00 59.98 59.82 1smc h ARG 70 Cb 0.59 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.52 1smc h ARG 70 CO 0.01 0.86 0.00 1.33 -1.07 0.00 0.00 179.97 181.09 1smc n VAL 71 N -4.23 0.00 -0.98 2.04 0.24 -0.80 -5.03 118.33 109.56 1smc n VAL 71 Ca 0.04 -0.15 0.00 0.00 -2.04 0.00 0.00 64.34 62.19 1smc n VAL 71 Cb 0.27 1.50 0.00 0.00 -1.47 0.00 0.00 33.84 34.14 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 0.09 0.39 3.72 7.63 0.00 -0.35 -4.25 105.19 112.42 1smc n GLY 72 Ca 0.00 -1.06 -0.42 0.00 0.00 0.00 0.00 46.02 44.55 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 0.00 4.41 0.00 0.99 2.96 -1.14 -0.63 118.68 125.27 1smc s LEU 73 Ca 0.00 2.09 0.04 0.00 -0.22 0.00 0.00 54.13 56.05 1smc s LEU 73 Cb 0.00 -3.59 -0.02 0.00 0.50 0.00 0.00 46.19 43.08 1smc s LEU 73 CO 0.00 -0.40 0.26 -0.24 -1.32 0.00 0.00 176.35 174.65 1smc n SER 74 N 3.25 -0.68 -3.90 3.68 2.88 -0.50 -4.03 113.62 114.31 1smc n SER 74 Ca 0.07 -2.68 -0.28 0.00 -1.33 0.00 0.00 58.87 54.65 1smc n SER 74 Cb 0.46 1.48 -0.16 0.00 -0.75 0.00 0.00 64.21 65.23 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 -2.99 1.15 0.26 2.46 1.01 -1.26 -1.79 121.20 120.04 1smc s ILE 75 Ca 0.30 -0.62 -0.02 0.00 0.00 0.00 0.00 60.65 60.31 1smc s ILE 75 Cb 0.01 -1.29 0.23 0.00 0.01 0.00 0.00 42.46 41.42 1smc s ILE 75 CO 0.21 0.17 1.75 0.58 0.00 0.00 0.00 174.94 177.65 1smc h VAL 76 N 6.35 0.71 -0.51 2.92 2.07 -1.53 -1.35 116.25 124.92 1smc h VAL 76 Ca -0.26 -0.20 0.00 0.00 0.82 0.00 0.00 66.70 67.07 1smc h VAL 76 Cb 1.11 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 1smc h VAL 76 CO 0.41 0.10 0.00 -0.46 0.02 0.00 0.00 177.57 177.65 1smc n ASN 77 N -4.91 4.93 -4.63 0.57 6.94 -1.26 -4.99 115.26 111.91 1smc n ASN 77 Ca 0.16 -2.79 -0.48 0.00 -0.02 0.00 0.00 54.58 51.45 1smc n ASN 77 Cb 0.42 -0.60 -0.04 0.00 -2.36 0.00 0.00 39.78 37.19 1smc n ASN 77 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1smc n SER 78 N 0.48 2.33 -4.75 0.53 2.88 -0.51 -2.68 113.62 111.90 1smc n SER 78 Ca 0.25 1.11 -0.40 0.00 -1.33 0.00 0.00 58.87 58.50 1smc n SER 78 Cb 1.01 -1.32 -0.05 0.00 -0.75 0.00 0.00 64.21 63.10 1smc n SER 78 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1smc s PRO 79 N 0.34 4.59 0.17 -1.46 0.04 -1.26 -5.08 135.00 132.34 1smc s PRO 79 Ca 0.78 1.21 -0.30 0.00 0.04 0.00 0.00 61.00 62.72 1smc s PRO 79 Cb -0.78 -3.34 -0.08 0.00 0.04 0.00 0.00 34.50 30.34 1smc s PRO 79 CO 0.45 0.35 1.31 0.20 0.04 0.00 0.00 177.00 179.34 1smc s GLY 80 N -0.36 2.38 -0.32 0.56 0.00 -0.51 -4.74 107.32 104.34 1smc s GLY 80 Ca 0.40 1.08 -0.12 0.00 0.00 0.00 0.00 44.72 46.07 1smc s GLY 80 CO 0.26 2.10 0.23 -1.59 0.00 0.00 0.00 173.10 174.11 1smc s THR 81 N 0.36 5.29 -0.39 0.90 2.01 -1.26 -0.29 115.64 122.26 1smc s THR 81 Ca 0.58 -0.05 -0.11 0.00 0.31 0.00 0.00 61.69 62.42 1smc s THR 81 Cb -0.36 -3.66 0.04 0.00 0.01 0.00 0.00 72.50 68.54 1smc s THR 81 CO 0.36 0.08 0.22 -0.63 -0.69 0.00 0.00 174.62 173.96 1smc s ILE 82 N 1.76 4.54 0.52 1.82 -1.09 0.09 -4.99 121.20 123.85 1smc s ILE 82 Ca 0.07 -0.97 -0.19 0.00 -2.23 0.00 0.00 60.65 57.33 1smc s ILE 82 Cb -0.17 -3.59 -0.07 0.00 -1.58 0.00 0.00 42.46 37.05 1smc s ILE 82 CO 0.11 -0.30 1.04 -1.81 -1.23 0.00 0.00 174.94 172.75 1smc s ASP 83 N 1.69 6.20 0.41 3.58 1.01 -1.26 -1.43 116.67 126.86 1smc s ASP 83 Ca 0.02 1.89 0.17 0.00 0.71 0.00 0.00 52.55 55.33 1smc s ASP 83 Cb -0.20 -2.55 1.06 0.00 1.01 0.00 0.00 42.92 42.24 1smc s ASP 83 CO 0.06 -0.88 1.85 0.00 0.21 0.00 0.00 175.17 176.41 1smc h ALA 84 N 1.22 2.17 -0.00 5.23 0.00 -1.77 -1.97 119.26 124.14 1smc h ALA 84 Ca -0.49 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1smc h ALA 84 Cb 1.22 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1smc h ALA 84 CO 0.59 -0.46 -0.24 0.41 0.00 0.00 0.00 179.25 179.55 1smc n GLY 85 N -1.50 -1.11 3.70 0.00 0.00 -1.26 -4.19 105.19 100.82 1smc n GLY 85 Ca 0.19 -0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.76 3.32 0.00 1.61 5.04 -0.74 -4.90 117.35 118.92 1smc s TYR 86 Ca 0.19 1.26 0.00 0.00 -2.44 0.00 0.00 57.07 56.08 1smc s TYR 86 Cb 0.19 -3.42 0.00 0.00 0.35 0.00 0.00 41.96 39.08 1smc s TYR 86 CO 0.57 -1.31 0.83 0.54 -1.34 0.00 0.00 175.55 174.84 1smc n ARG 87 N 4.50 1.68 -1.78 4.97 5.12 -1.26 -4.63 116.66 125.25 1smc n ARG 87 Ca 0.10 -1.16 -0.30 0.00 -1.93 0.00 0.00 57.85 54.56 1smc n ARG 87 Cb 0.46 -0.98 0.20 0.00 -1.16 0.00 0.00 32.46 30.98 1smc n ARG 87 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 1smc s GLY 88 N -0.66 1.76 0.27 -0.13 0.00 -1.26 -4.79 107.32 102.50 1smc s GLY 88 Ca 0.00 -1.20 -0.29 0.00 0.00 0.00 0.00 44.72 43.22 1smc s GLY 88 CO 0.00 -0.39 1.31 1.85 0.00 0.00 0.00 173.10 175.87 1smc s GLU 89 N -5.83 4.38 -0.06 2.90 2.12 -1.26 -4.38 118.70 116.56 1smc s GLU 89 Ca 0.74 2.14 -0.29 0.00 0.36 0.00 0.00 54.97 57.92 1smc s GLU 89 Cb -0.04 -3.13 -0.02 0.00 0.26 0.00 0.00 34.13 31.20 1smc s GLU 89 CO 0.54 -0.21 0.94 0.42 -0.54 0.00 0.00 175.26 176.41 1smc s ILE 90 N -0.56 4.86 0.12 -3.70 1.01 -0.34 -4.98 121.20 117.61 1smc s ILE 90 Ca 0.53 1.94 0.10 0.00 0.00 0.00 0.00 60.65 63.21 1smc s ILE 90 Cb -0.38 -4.27 -0.04 0.00 0.01 0.00 0.00 42.46 37.78 1smc s ILE 90 CO 0.45 0.10 -0.24 -0.54 0.00 0.00 0.00 174.94 174.72 1smc s LYS 91 N 1.44 1.25 -0.14 2.79 1.02 -1.26 -2.15 119.74 122.68 1smc s LYS 91 Ca 0.48 -1.25 0.02 0.00 0.02 0.00 0.00 55.97 55.23 1smc s LYS 91 Cb -0.19 -1.63 0.01 0.00 -0.52 0.00 0.00 37.83 35.50 1smc s LYS 91 CO 0.22 0.38 -0.19 0.08 -0.92 0.00 0.00 175.35 174.92 1smc s VAL 92 N -1.12 1.89 -1.33 3.17 1.01 0.15 -4.88 120.40 119.29 1smc s VAL 92 Ca 0.10 -0.86 -0.15 0.00 0.00 0.00 0.00 61.98 61.07 1smc s VAL 92 Cb -0.10 -1.70 0.09 0.00 0.00 0.00 0.00 36.38 34.67 1smc s VAL 92 CO 0.05 0.52 1.85 0.00 0.00 0.00 0.00 175.10 177.52 1smc n ALA 93 N 4.31 4.44 -1.77 5.51 0.00 -1.26 -0.84 120.51 130.90 1smc n ALA 93 Ca -0.20 -3.99 -0.38 0.00 0.00 0.00 0.00 53.44 48.87 1smc n ALA 93 Cb 0.51 -3.41 -0.02 0.00 0.00 0.00 0.00 19.45 16.53 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 2.60 4.20 -0.01 0.00 1.43 -0.44 -1.31 118.68 125.15 1smc s LEU 94 Ca 0.48 2.37 -0.01 0.00 -1.03 0.00 0.00 54.13 55.94 1smc s LEU 94 Cb 0.07 -4.01 0.00 0.00 0.03 0.00 0.00 46.19 42.28 1smc s LEU 94 CO 0.01 -0.68 0.03 -0.51 0.23 0.00 0.00 176.35 175.43 1smc s ILE 95 N -1.40 0.01 -0.54 -0.59 2.07 -0.74 -0.91 121.20 119.11 1smc s ILE 95 Ca 0.57 -0.08 -0.21 0.00 -1.41 0.00 0.00 60.65 59.52 1smc s ILE 95 Cb -0.31 -0.07 0.06 0.00 0.13 0.00 0.00 42.46 42.26 1smc s ILE 95 CO 0.39 -0.04 0.75 0.21 -1.91 0.00 0.00 174.94 174.34 1smc s ASN 96 N -0.11 6.25 0.00 4.50 3.84 -0.27 -1.41 114.94 127.74 1smc s ASN 96 Ca -0.01 -0.80 0.21 0.00 0.21 0.00 0.00 52.86 52.46 1smc s ASN 96 Cb -0.01 -2.34 0.74 0.00 -0.55 0.00 0.00 41.25 39.08 1smc s ASN 96 CO -0.00 -1.04 1.54 0.18 -2.79 0.00 0.00 177.10 174.98 1smc n LEU 97 N 6.66 1.70 -4.77 3.21 4.77 0.19 -0.43 117.00 128.33 1smc n LEU 97 Ca -0.04 -0.71 -0.39 0.00 -0.03 0.00 0.00 56.01 54.84 1smc n LEU 97 Cb 0.46 -0.11 -0.04 0.00 -2.33 0.00 0.00 43.42 41.40 1smc n LEU 97 CO 0.58 0.36 0.79 -0.62 -1.33 0.00 0.00 177.39 177.16 1smc s ASP 98 N -1.56 6.98 0.11 -1.43 2.15 -1.25 -4.89 116.67 116.78 1smc s ASP 98 Ca 0.32 2.23 0.25 0.00 0.43 0.00 0.00 52.55 55.78 1smc s ASP 98 Cb 0.17 -2.61 0.96 0.00 -0.30 0.00 0.00 42.92 41.14 1smc s ASP 98 CO 0.26 -0.34 1.77 -0.81 -0.17 0.00 0.00 175.17 175.87 1smc n PRO 99 N 0.63 0.11 0.00 4.34 -0.04 -1.26 -3.70 135.00 135.09 1smc n PRO 99 Ca 0.02 0.18 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 1smc n PRO 99 Cb 0.46 -1.65 0.00 0.00 -0.04 0.00 0.00 33.50 32.27 1smc n PRO 99 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1smc n ALA 100 N -1.63 1.39 -2.65 0.55 0.00 -1.26 -4.88 120.51 112.03 1smc n ALA 100 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.11 1smc n ALA 100 Cb 0.32 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.69 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 -1.00 3.56 0.75 0.00 0.00 -1.26 -4.79 121.76 119.01 1smc s ALA 101 Ca 0.00 -0.62 -0.15 0.00 0.00 0.00 0.00 51.96 51.19 1smc s ALA 101 Cb 0.00 -2.65 0.04 0.00 0.00 0.00 0.00 23.12 20.50 1smc s ALA 101 CO 0.00 -0.42 1.14 -2.30 0.00 0.00 0.00 175.76 174.19 1smc n PRO 102 N 4.75 0.50 -4.57 0.00 -0.02 -1.26 -4.50 135.00 129.90 1smc n PRO 102 Ca -0.08 0.24 -0.33 0.00 -2.02 0.00 0.00 63.50 61.30 1smc n PRO 102 Cb 0.51 -2.39 -0.13 0.00 -0.02 0.00 0.00 33.50 31.47 1smc n PRO 102 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1smc s ILE 103 N -1.85 3.52 -0.23 4.25 1.01 -0.37 -4.98 121.20 122.56 1smc s ILE 103 Ca 0.75 -0.49 -0.05 0.00 0.00 0.00 0.00 60.65 60.86 1smc s ILE 103 Cb -0.33 -2.52 -0.02 0.00 0.01 0.00 0.00 42.46 39.61 1smc s ILE 103 CO 0.48 0.51 0.00 -0.69 0.00 0.00 0.00 174.94 175.24 1smc s VAL 104 N 0.32 3.78 -0.16 2.92 1.01 -1.26 0.01 120.40 127.02 1smc s VAL 104 Ca -0.07 -0.36 -0.05 0.00 0.00 0.00 0.00 61.98 61.51 1smc s VAL 104 Cb -0.15 -2.74 -0.03 0.00 0.00 0.00 0.00 36.38 33.46 1smc s VAL 104 CO 0.04 0.39 -0.00 -0.69 0.00 0.00 0.00 175.10 174.84 1smc s VAL 105 N 1.45 4.21 0.05 2.92 1.01 0.10 -5.00 120.40 125.14 1smc s VAL 105 Ca 0.05 -0.24 0.02 0.00 0.00 0.00 0.00 61.98 61.81 1smc s VAL 105 Cb -0.15 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.33 1smc s VAL 105 CO -0.00 0.48 0.06 -1.00 0.00 0.00 0.00 175.10 174.64 1smc s HIS 106 N 0.35 3.17 -0.06 5.22 3.76 -1.26 -1.44 115.29 125.03 1smc s HIS 106 Ca -0.02 0.10 -0.38 0.00 -0.15 0.00 0.00 55.06 54.61 1smc s HIS 106 Cb -0.14 -1.65 -0.16 0.00 1.11 0.00 0.00 32.58 31.74 1smc s HIS 106 CO 0.02 0.51 1.51 -2.13 -0.85 0.00 0.00 174.74 173.81 1smc n ARG 107 N 0.82 1.18 -0.00 1.40 0.63 -1.07 -0.95 116.66 118.67 1smc n ARG 107 Ca -0.11 0.43 0.00 0.00 -0.92 0.00 0.00 57.85 57.25 1smc n ARG 107 Cb 0.52 -2.09 0.00 0.00 0.45 0.00 0.00 32.46 31.34 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 3.23 0.81 3.78 5.14 0.00 0.63 -4.98 105.19 113.80 1smc n GLY 108 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.54 6.41 -0.07 1.61 1.01 -0.13 -4.76 116.67 118.20 1smc s ASP 109 Ca 0.00 2.19 -0.30 0.00 0.71 0.00 0.00 52.55 55.15 1smc s ASP 109 Cb 0.00 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.31 1smc s ASP 109 CO 0.00 -0.75 1.13 -0.13 0.21 0.00 0.00 175.17 175.63 1smc s ARG 110 N -2.64 4.38 0.00 8.23 0.52 -1.26 -0.82 118.95 127.37 1smc s ARG 110 Ca 0.61 1.57 0.00 0.00 -0.52 0.00 0.00 55.73 57.40 1smc s ARG 110 Cb -0.26 -3.54 0.00 0.00 0.52 0.00 0.00 34.95 31.67 1smc s ARG 110 CO 0.31 -0.39 0.03 0.44 0.02 0.00 0.00 175.30 175.71 1smc n ILE 111 N 4.56 0.00 -3.83 1.52 -5.35 -0.33 -4.94 119.36 110.98 1smc n ILE 111 Ca 0.10 -0.41 -0.03 0.00 -0.27 0.00 0.00 62.75 62.14 1smc n ILE 111 Cb 0.47 1.01 0.01 0.00 -1.74 0.00 0.00 39.64 39.39 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 -0.77 -1.65 0.08 -1.28 0.00 -1.20 -4.52 121.76 112.43 1smc s ALA 112 Ca 0.00 -0.15 0.05 0.00 0.00 0.00 0.00 51.96 51.86 1smc s ALA 112 Cb 0.00 0.71 -0.03 0.00 0.00 0.00 0.00 23.12 23.79 1smc s ALA 112 CO 0.00 -1.06 -0.13 1.14 0.00 0.00 0.00 175.76 175.71 1smc s GLN 113 N -2.50 0.80 -0.18 0.00 -2.07 -0.50 -0.89 119.66 114.32 1smc s GLN 113 Ca 0.19 -0.98 0.00 0.00 -1.82 0.00 0.00 55.36 52.75 1smc s GLN 113 Cb -0.02 -0.73 0.01 0.00 -1.09 0.00 0.00 33.01 31.19 1smc s GLN 113 CO 0.04 0.15 -0.17 -1.17 -1.32 0.00 0.00 175.29 172.82 1smc s LEU 114 N -1.88 2.30 0.22 2.60 2.96 -0.01 -0.94 118.68 123.94 1smc s LEU 114 Ca -0.01 -0.58 0.06 0.00 -0.22 0.00 0.00 54.13 53.38 1smc s LEU 114 Cb -0.09 -1.53 -0.04 0.00 0.50 0.00 0.00 46.19 45.04 1smc s LEU 114 CO 0.02 0.02 0.22 -0.76 -1.32 0.00 0.00 176.35 174.52 1smc s LEU 115 N 1.20 3.94 -0.05 -0.68 1.02 -0.01 -2.02 118.68 122.08 1smc s LEU 115 Ca 0.02 -0.13 0.03 0.00 0.02 0.00 0.00 54.13 54.06 1smc s LEU 115 Cb -0.14 -2.49 0.01 0.00 0.02 0.00 0.00 46.19 43.59 1smc s LEU 115 CO -0.08 -0.01 -0.11 -0.69 0.02 0.00 0.00 176.35 175.48 1smc s VAL 116 N -1.98 0.98 0.04 -1.59 1.01 -1.26 -0.27 120.40 117.33 1smc s VAL 116 Ca 0.33 -0.43 -0.01 0.00 0.00 0.00 0.00 61.98 61.87 1smc s VAL 116 Cb -0.09 -0.89 -0.03 0.00 0.00 0.00 0.00 36.38 35.37 1smc s VAL 116 CO 0.25 0.31 -0.03 -1.10 0.00 0.00 0.00 175.10 174.53 1smc s GLN 117 N 0.44 0.52 0.53 2.72 -0.21 -0.52 -4.99 119.66 118.15 1smc s GLN 117 Ca -0.09 -1.04 -0.22 0.00 0.02 0.00 0.00 55.36 54.04 1smc s GLN 117 Cb -0.13 0.18 -0.05 0.00 1.00 0.00 0.00 33.01 34.01 1smc s GLN 117 CO 0.02 -0.09 1.30 1.03 -2.12 0.00 0.00 175.29 175.43 1smc s ARG 118 N -3.19 3.28 0.03 2.91 0.52 -1.26 -0.62 118.95 120.62 1smc s ARG 118 Ca 0.00 2.10 0.04 0.00 -0.52 0.00 0.00 55.73 57.35 1smc s ARG 118 Cb 0.03 -2.27 -0.02 0.00 0.52 0.00 0.00 34.95 33.20 1smc s ARG 118 CO -0.07 -1.03 -0.13 0.54 0.02 0.00 0.00 175.30 174.63 1smc s VAL 119 N -1.38 0.98 -0.32 3.52 0.11 -0.70 -4.73 120.40 117.88 1smc s VAL 119 Ca 0.70 -0.91 -0.22 0.00 -2.93 0.00 0.00 61.98 58.61 1smc s VAL 119 Cb -0.37 -0.90 -0.00 0.00 -1.53 0.00 0.00 36.38 33.58 1smc s VAL 119 CO 0.44 -0.01 0.73 -1.61 -3.33 0.00 0.00 175.10 171.31 1smc s GLU 120 N -1.05 3.90 -1.28 1.54 0.41 -1.26 -4.69 118.70 116.26 1smc s GLU 120 Ca 0.00 0.42 -0.12 0.00 -0.41 0.00 0.00 54.97 54.86 1smc s GLU 120 Cb -0.07 -3.74 0.14 0.00 -1.78 0.00 0.00 34.13 28.67 1smc s GLU 120 CO 0.01 -0.67 1.76 1.28 -0.49 0.00 0.00 175.26 177.14 1smc n LEU 121 N 6.12 6.00 -4.77 1.80 4.77 -1.26 -4.97 117.00 124.69 1smc n LEU 121 Ca 0.02 -4.43 -0.40 0.00 -0.03 0.00 0.00 56.01 51.16 1smc n LEU 121 Cb 0.48 -1.58 -0.01 0.00 -2.33 0.00 0.00 43.42 39.98 1smc n LEU 121 CO 0.49 0.98 1.00 0.68 -1.33 0.00 0.00 177.39 179.21 1smc s VAL 122 N 1.59 2.55 -0.42 4.08 -7.23 -1.26 -4.99 120.40 114.72 1smc s VAL 122 Ca 0.43 0.52 -0.22 0.00 -1.81 0.00 0.00 61.98 60.90 1smc s VAL 122 Cb 0.05 -3.32 0.02 0.00 0.56 0.00 0.00 36.38 33.69 1smc s VAL 122 CO 0.00 0.10 0.75 -0.70 -0.31 0.00 0.00 175.10 174.94 1smc s GLU 123 N -2.07 3.51 0.08 4.82 2.12 -1.26 -5.06 118.70 120.84 1smc s GLU 123 Ca 0.54 -0.02 -0.31 0.00 0.36 0.00 0.00 54.97 55.54 1smc s GLU 123 Cb -0.40 -3.89 -0.08 0.00 0.26 0.00 0.00 34.13 30.01 1smc s GLU 123 CO 0.53 -0.99 1.61 -0.51 -0.54 0.00 0.00 175.26 175.35 1smc s LEU 124 N 3.12 4.36 -0.26 2.70 1.02 -1.26 -5.01 118.68 123.35 1smc s LEU 124 Ca 0.29 2.48 0.03 0.00 0.02 0.00 0.00 54.13 56.95 1smc s LEU 124 Cb -0.13 -3.57 0.06 0.00 0.02 0.00 0.00 46.19 42.57 1smc s LEU 124 CO 0.20 -0.85 -0.10 -0.69 0.02 0.00 0.00 176.35 174.92 1smc s VAL 125 N 2.28 2.14 0.22 -1.59 1.01 -1.26 -5.10 120.40 118.10 1smc s VAL 125 Ca 0.72 -1.64 -0.30 0.00 0.00 0.00 0.00 61.98 60.77 1smc s VAL 125 Cb -0.40 -2.27 -0.09 0.00 0.00 0.00 0.00 36.38 33.63 1smc s VAL 125 CO 0.32 -0.05 1.23 -0.70 0.00 0.00 0.00 175.10 175.90 1smc s GLU 126 N 1.11 4.46 0.06 2.72 2.12 -1.26 -5.03 118.70 122.89 1smc s GLU 126 Ca -0.08 1.96 0.05 0.00 0.36 0.00 0.00 54.97 57.26 1smc s GLU 126 Cb -0.20 -3.20 -0.03 0.00 0.26 0.00 0.00 34.13 30.97 1smc s GLU 126 CO -0.05 -0.11 -0.15 0.14 -0.54 0.00 0.00 175.26 174.55 1smc s VAL 127 N -0.29 1.19 0.15 3.70 -7.23 -1.26 -5.06 120.40 111.60 1smc s VAL 127 Ca 0.52 -1.21 -0.05 0.00 -1.81 0.00 0.00 61.98 59.43 1smc s VAL 127 Cb -0.35 -1.11 -0.13 0.00 0.56 0.00 0.00 36.38 35.36 1smc s VAL 127 CO 0.40 -0.11 1.38 0.77 -0.31 0.00 0.00 175.10 177.23 1smc h SER 128 N 4.53 0.60 -5.02 4.85 4.64 -1.96 -3.45 113.55 117.74 1smc h SER 128 Ca -0.40 -0.41 -0.04 0.00 -0.47 0.00 0.00 61.79 60.46 1smc h SER 128 Cb 1.18 -0.18 -0.14 0.00 -0.31 0.00 0.00 62.40 62.95 1smc h SER 128 CO 0.42 1.17 0.10 -0.94 -0.87 0.00 0.00 176.83 176.71 1smc s SER 129 N -7.02 -0.48 0.33 4.97 1.04 -1.26 -5.02 113.70 106.26 1smc s SER 129 Ca -0.07 0.08 0.06 0.00 0.48 0.00 0.00 55.95 56.51 1smc s SER 129 Cb 0.10 0.54 0.60 0.00 0.10 0.00 0.00 66.02 67.35 1smc s SER 129 CO 0.86 -0.83 1.83 -0.26 0.98 0.00 0.00 173.24 175.82 1smc h PHE 130 N 2.43 0.40 -0.30 5.02 0.05 -1.92 -1.36 116.94 121.26 1smc h PHE 130 Ca -0.32 -0.06 -0.00 0.00 3.82 0.00 0.00 57.97 61.40 1smc h PHE 130 Cb 1.25 -0.11 -0.01 0.00 2.00 0.00 0.00 35.95 39.08 1smc h PHE 130 CO 0.31 0.53 0.17 0.22 -0.18 0.00 0.00 178.31 179.36 1smc h ASP 131 N 0.35 0.37 1.59 2.17 1.82 -1.95 0.47 116.42 121.23 1smc h ASP 131 Ca 0.06 -0.07 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1smc h ASP 131 Cb 0.49 -0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.41 1smc h ASP 131 CO 0.03 0.33 0.00 -0.33 -1.61 0.00 0.00 179.24 177.66 1smc h GLU 132 N 0.38 0.00 -0.00 0.28 5.08 -1.88 -1.95 114.58 116.49 1smc h GLU 132 Ca 0.11 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1smc h GLU 132 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1smc h GLU 132 CO -0.02 0.00 -0.40 0.00 -1.00 0.00 0.00 179.01 177.59 1smc n ALA 133 N -1.97 3.33 -2.53 3.43 0.00 -0.54 -4.96 120.51 117.27 1smc n ALA 133 Ca 0.04 -0.33 -0.07 0.00 0.00 0.00 0.00 53.44 53.08 1smc n ALA 133 Cb 0.44 -1.16 0.01 0.00 0.00 0.00 0.00 19.45 18.74 1smc n ALA 133 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1smc n GLY 134 N 1.47 0.36 0.13 0.00 0.00 -0.37 -4.98 105.19 101.80 1smc n GLY 134 Ca 0.07 -0.50 0.03 0.00 0.00 0.00 0.00 46.02 45.62 1smc n GLY 134 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1smc n LEU 135 N -1.41 1.34 -4.60 0.99 4.77 0.15 -5.03 117.00 113.22 1smc n LEU 135 Ca -0.03 -1.82 -0.43 0.00 -0.03 0.00 0.00 56.01 53.70 1smc n LEU 135 Cb 0.53 -0.15 -0.02 0.00 -2.33 0.00 0.00 43.42 41.45 1smc n LEU 135 CO 0.14 0.43 1.02 0.00 -1.33 0.00 0.00 177.39 177.65 1smc s ALA 136 N -1.26 3.14 0.00 -1.18 0.00 -1.17 -4.87 121.76 116.41 1smc s ALA 136 Ca 0.11 -0.54 0.00 0.00 0.00 0.00 0.00 51.96 51.53 1smc s ALA 136 Cb 0.10 -3.90 0.00 0.00 0.00 0.00 0.00 23.12 19.32 1smc s ALA 136 CO 0.01 -2.30 0.00 0.54 0.00 0.00 0.00 175.76 174.01