#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smc n THR 3 N nan 2.02 -3.94 0.00 -1.04 -1.26 -5.10 114.28 nan 1smc n THR 3 Ca nan -0.50 -0.29 0.00 -2.04 0.00 0.00 64.05 nan 1smc n THR 3 Cb nan -0.82 -0.04 0.00 -1.82 0.00 0.00 70.33 nan 1smc n THR 3 CO nan 0.00 0.00 0.42 -0.64 0.00 0.00 175.07 nan 1smc s THR 4 N -1.15 5.29 -0.26 12.58 -4.23 -1.26 -5.09 115.64 121.53 1smc s THR 4 Ca 0.61 -0.57 0.02 0.00 -1.18 0.00 0.00 61.69 60.56 1smc s THR 4 Cb -0.69 -3.65 0.07 0.00 1.34 0.00 0.00 72.50 69.56 1smc s THR 4 CO 0.59 0.03 -0.05 -0.22 -0.54 0.00 0.00 174.62 174.42 1smc s LEU 5 N -2.85 3.02 0.23 4.79 2.96 -1.26 -4.84 118.68 120.73 1smc s LEU 5 Ca 0.34 -1.35 -0.31 0.00 -0.22 0.00 0.00 54.13 52.59 1smc s LEU 5 Cb -0.12 -1.32 -0.11 0.00 0.50 0.00 0.00 46.19 45.14 1smc s LEU 5 CO 0.28 -0.24 1.59 0.00 -1.32 0.00 0.00 176.35 176.65 1smc s ALA 6 N 1.27 3.78 -0.01 5.97 0.00 -1.26 -4.93 121.76 126.58 1smc s ALA 6 Ca -0.05 1.48 0.00 0.00 0.00 0.00 0.00 51.96 53.39 1smc s ALA 6 Cb -0.19 -3.64 0.02 0.00 0.00 0.00 0.00 23.12 19.31 1smc s ALA 6 CO -0.07 -0.87 0.02 -1.50 0.00 0.00 0.00 175.76 173.34 1smc s ILE 7 N 0.59 -0.02 -0.22 0.00 2.07 -1.26 -1.66 121.20 120.71 1smc s ILE 7 Ca 0.67 0.14 -0.06 0.00 -1.41 0.00 0.00 60.65 59.99 1smc s ILE 7 Cb -0.46 -0.08 -0.03 0.00 0.13 0.00 0.00 42.46 42.02 1smc s ILE 7 CO 0.39 0.07 0.03 -0.69 -1.91 0.00 0.00 174.94 172.83 1smc s VAL 8 N 0.76 4.18 -1.06 4.00 1.01 0.29 -4.99 120.40 124.58 1smc s VAL 8 Ca -0.06 -0.23 -0.20 0.00 0.00 0.00 0.00 61.98 61.48 1smc s VAL 8 Cb -0.09 -2.92 0.08 0.00 0.00 0.00 0.00 36.38 33.45 1smc s VAL 8 CO -0.02 0.39 1.43 -0.13 0.00 0.00 0.00 175.10 176.77 1smc s ARG 9 N 1.20 3.70 0.33 2.72 0.52 -1.26 -1.28 118.95 124.87 1smc s ARG 9 Ca 0.04 -1.52 0.03 0.00 -0.52 0.00 0.00 55.73 53.76 1smc s ARG 9 Cb -0.14 -5.27 0.64 0.00 0.52 0.00 0.00 34.95 30.70 1smc s ARG 9 CO 0.02 -2.09 1.93 -0.07 0.02 0.00 0.00 175.30 175.11 1smc h LEU 10 N 11.99 0.79 -8.11 2.53 3.38 -1.41 -3.30 115.31 121.19 1smc h LEU 10 Ca 0.24 0.01 -0.74 0.00 0.09 0.00 0.00 57.88 57.48 1smc h LEU 10 Cb 0.98 -0.16 -0.26 0.00 0.09 0.00 0.00 40.66 41.31 1smc h LEU 10 CO 1.35 0.50 -0.34 -0.62 0.09 0.00 0.00 178.44 179.41 1smc s ASP 11 N -6.07 5.93 0.03 -0.43 -1.08 -0.53 -4.97 116.67 109.55 1smc s ASP 11 Ca -0.11 -1.66 0.21 0.00 -0.52 0.00 0.00 52.55 50.47 1smc s ASP 11 Cb 0.20 -2.10 0.87 0.00 -1.46 0.00 0.00 42.92 40.43 1smc s ASP 11 CO 0.79 -0.70 1.66 -0.81 0.52 0.00 0.00 175.17 176.63 1smc n PRO 12 N 5.07 0.03 0.00 4.34 -0.04 -1.25 -3.17 135.00 139.98 1smc n PRO 12 Ca -0.11 0.17 0.11 0.00 -0.04 0.00 0.00 63.50 63.64 1smc n PRO 12 Cb 0.42 -1.54 0.64 0.00 -0.04 0.00 0.00 33.50 32.97 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 0.58 -0.85 3.70 0.55 0.00 -1.26 -4.83 105.19 103.07 1smc n GLY 13 Ca 0.05 -0.13 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 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 -2.24 3.44 0.68 0.99 1.43 -1.19 -5.04 118.68 116.74 1smc s LEU 14 Ca 0.29 -0.32 -0.15 0.00 -1.03 0.00 0.00 54.13 52.92 1smc s LEU 14 Cb 0.16 -2.09 0.01 0.00 0.03 0.00 0.00 46.19 44.30 1smc s LEU 14 CO 0.30 0.09 1.14 -2.84 0.23 0.00 0.00 176.35 175.27 1smc s PRO 15 N -2.92 2.61 0.19 1.29 0.02 -1.26 -4.97 135.00 129.96 1smc s PRO 15 Ca 0.28 1.51 -0.32 0.00 0.02 0.00 0.00 61.00 62.49 1smc s PRO 15 Cb -0.10 -1.92 -0.11 0.00 0.02 0.00 0.00 34.50 32.40 1smc s PRO 15 CO 0.20 -1.42 1.67 -1.17 -0.33 0.00 0.00 177.00 175.95 1smc s LEU 16 N -4.92 4.37 0.32 -5.54 2.96 -1.26 -4.94 118.68 109.67 1smc s LEU 16 Ca 0.69 2.77 -0.27 0.00 -0.22 0.00 0.00 54.13 57.10 1smc s LEU 16 Cb -0.23 -3.60 -0.13 0.00 0.50 0.00 0.00 46.19 42.73 1smc s LEU 16 CO 0.42 -0.92 1.06 -2.65 -1.32 0.00 0.00 176.35 172.94 1smc n PRO 17 N 4.08 1.49 -4.00 0.98 -0.02 -1.26 -4.99 135.00 131.28 1smc n PRO 17 Ca 0.15 0.53 -0.09 0.00 -2.02 0.00 0.00 63.50 62.07 1smc n PRO 17 Cb 0.37 -1.97 -0.10 0.00 -0.02 0.00 0.00 33.50 31.77 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 -0.55 0.30 -0.36 2.55 1.04 -1.26 -4.93 113.70 110.49 1smc s SER 18 Ca 0.59 -0.64 -0.22 0.00 0.48 0.00 0.00 55.95 56.16 1smc s SER 18 Cb -0.65 0.15 0.01 0.00 0.10 0.00 0.00 66.02 65.63 1smc s SER 18 CO 0.60 -0.42 0.70 -0.60 0.98 0.00 0.00 173.24 174.51 1smc s ARG 19 N -2.32 3.70 0.08 4.02 3.52 -1.26 -2.82 118.95 123.87 1smc s ARG 19 Ca -0.08 0.16 -0.20 0.00 -0.13 0.00 0.00 55.73 55.48 1smc s ARG 19 Cb -0.04 -3.81 -0.10 0.00 -1.56 0.00 0.00 34.95 29.44 1smc s ARG 19 CO -0.04 -0.79 1.57 0.00 -0.81 0.00 0.00 175.30 175.22 1smc h ALA 20 N 8.48 0.24 -3.41 6.12 0.00 -1.95 -3.44 119.26 125.29 1smc h ALA 20 Ca -0.26 -0.15 -0.64 0.00 0.00 0.00 0.00 54.91 53.87 1smc h ALA 20 Cb 1.10 -0.07 -0.20 0.00 0.00 0.00 0.00 17.79 18.63 1smc h ALA 20 CO 0.87 -0.12 -0.83 -1.01 0.00 0.00 0.00 179.25 178.16 1smc s HIS 21 N -5.28 2.18 0.57 0.00 3.76 -1.26 -5.08 115.29 110.18 1smc s HIS 21 Ca -0.14 -0.39 -0.21 0.00 -0.15 0.00 0.00 55.06 54.18 1smc s HIS 21 Cb 0.07 -1.12 -0.04 0.00 1.11 0.00 0.00 32.58 32.60 1smc s HIS 21 CO 0.71 0.40 1.33 -0.25 -0.85 0.00 0.00 174.74 176.08 1smc n ASP 22 N 0.55 2.51 0.00 1.40 8.00 -1.26 -1.82 116.55 125.92 1smc n ASP 22 Ca -0.15 0.94 0.00 0.00 0.71 0.00 0.00 54.79 56.29 1smc n ASP 22 Cb 0.55 -1.57 0.00 0.00 -0.02 0.00 0.00 41.12 40.08 1smc n ASP 22 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1smc n GLY 23 N 0.81 1.98 3.63 0.44 0.00 -1.26 -4.99 105.19 105.79 1smc n GLY 23 Ca 0.12 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.65 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 0.00 2.31 -0.24 1.61 9.92 -0.76 -4.91 116.55 124.48 1smc n ASP 24 Ca 0.00 1.11 -0.05 0.00 -0.53 0.00 0.00 54.79 55.32 1smc n ASP 24 Cb 0.00 -1.31 0.10 0.00 -0.64 0.00 0.00 41.12 39.28 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 5.01 1.09 -2.81 2.24 0.00 -1.94 -3.46 119.26 119.40 1smc h ALA 25 Ca -0.46 -0.20 -0.62 0.00 0.00 0.00 0.00 54.91 53.63 1smc h ALA 25 Cb 1.30 -0.28 -0.15 0.00 0.00 0.00 0.00 17.79 18.66 1smc h ALA 25 CO 0.82 0.63 -0.74 0.20 0.00 0.00 0.00 179.25 180.16 1smc s GLY 26 N -3.45 1.74 -0.03 0.00 0.00 -1.26 -4.47 107.32 99.85 1smc s GLY 26 Ca -0.12 -1.61 -0.02 0.00 0.00 0.00 0.00 44.72 42.98 1smc s GLY 26 CO 0.83 -1.65 0.08 -1.34 0.00 0.00 0.00 173.10 171.03 1smc s VAL 27 N -1.92 4.82 0.14 1.40 -7.23 -0.68 -4.62 120.40 112.31 1smc s VAL 27 Ca 0.26 -0.28 -0.30 0.00 -1.81 0.00 0.00 61.98 59.85 1smc s VAL 27 Cb -0.08 -3.17 -0.06 0.00 0.56 0.00 0.00 36.38 33.63 1smc s VAL 27 CO 0.14 0.42 0.95 -1.81 -0.31 0.00 0.00 175.10 174.50 1smc s ASP 28 N -1.52 7.52 -0.05 4.85 1.01 -1.13 -0.48 116.67 126.87 1smc s ASP 28 Ca 0.21 1.81 -0.08 0.00 0.71 0.00 0.00 52.55 55.20 1smc s ASP 28 Cb -0.12 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.18 1smc s ASP 28 CO 0.11 -0.01 0.23 -0.76 0.21 0.00 0.00 175.17 174.95 1smc s LEU 29 N -0.25 4.40 0.12 1.23 1.43 -0.32 -4.23 118.68 121.05 1smc s LEU 29 Ca 0.45 0.58 -0.00 0.00 -1.03 0.00 0.00 54.13 54.13 1smc s LEU 29 Cb -0.24 -2.37 -0.04 0.00 0.03 0.00 0.00 46.19 43.57 1smc s LEU 29 CO 0.30 0.34 0.29 -0.31 0.23 0.00 0.00 176.35 177.20 1smc s TYR 30 N -1.14 3.50 -0.00 0.29 1.51 -1.26 -1.01 117.35 119.24 1smc s TYR 30 Ca 0.21 0.29 -0.29 0.00 -1.01 0.00 0.00 57.07 56.27 1smc s TYR 30 Cb -0.13 -1.80 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 1smc s TYR 30 CO 0.10 0.51 0.93 0.45 -1.11 0.00 0.00 175.55 176.43 1smc s SER 31 N -2.77 7.32 0.00 2.29 0.15 -0.28 -4.15 113.70 116.26 1smc s SER 31 Ca 0.37 1.59 0.30 0.00 0.70 0.00 0.00 55.95 58.91 1smc s SER 31 Cb -0.12 -2.55 1.49 0.00 -1.71 0.00 0.00 66.02 63.14 1smc s SER 31 CO 0.28 -0.22 2.04 0.00 1.20 0.00 0.00 173.24 176.53 1smc n ALA 32 N 3.81 2.49 -2.77 5.45 0.00 -0.21 -0.81 120.51 128.47 1smc n ALA 32 Ca 0.05 -0.15 -0.10 0.00 0.00 0.00 0.00 53.44 53.24 1smc n ALA 32 Cb 0.51 -1.48 -0.11 0.00 0.00 0.00 0.00 19.45 18.37 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 0.44 -0.19 0.00 -1.05 -1.26 -4.78 118.70 109.27 1smc s GLU 33 Ca 0.28 -0.78 -0.25 0.00 -0.15 0.00 0.00 54.97 54.06 1smc s GLU 33 Cb 0.20 0.01 -0.01 0.00 -0.44 0.00 0.00 34.13 33.89 1smc s GLU 33 CO 0.47 -0.03 0.85 -0.51 0.95 0.00 0.00 175.26 176.99 1smc s ASP 34 N -1.80 6.95 -0.07 0.83 1.01 -1.26 -2.63 116.67 119.70 1smc s ASP 34 Ca -0.09 1.17 -0.10 0.00 0.71 0.00 0.00 52.55 54.23 1smc s ASP 34 Cb -0.06 -2.46 0.02 0.00 1.01 0.00 0.00 42.92 41.43 1smc s ASP 34 CO -0.02 -0.45 0.25 0.54 0.21 0.00 0.00 175.17 175.71 1smc s VAL 35 N 2.38 0.02 -0.16 -1.27 0.11 0.05 -4.96 120.40 116.57 1smc s VAL 35 Ca 0.38 -0.19 -0.01 0.00 -2.93 0.00 0.00 61.98 59.23 1smc s VAL 35 Cb -0.16 -0.43 -0.01 0.00 -1.53 0.00 0.00 36.38 34.25 1smc s VAL 35 CO 0.11 -0.11 -0.12 -0.70 -3.33 0.00 0.00 175.10 170.96 1smc s GLU 36 N -0.37 3.33 -0.33 1.54 2.12 -1.26 -0.12 118.70 123.61 1smc s GLU 36 Ca -0.05 -0.69 -0.08 0.00 0.36 0.00 0.00 54.97 54.51 1smc s GLU 36 Cb -0.03 -2.72 0.02 0.00 0.26 0.00 0.00 34.13 31.65 1smc s GLU 36 CO 0.01 0.05 0.13 -0.51 -0.54 0.00 0.00 175.26 174.40 1smc s LEU 37 N 0.78 4.24 0.87 2.70 1.43 0.16 -4.96 118.68 123.91 1smc s LEU 37 Ca -0.04 -0.87 -0.10 0.00 -1.03 0.00 0.00 54.13 52.08 1smc s LEU 37 Cb -0.15 -1.93 0.12 0.00 0.03 0.00 0.00 46.19 44.26 1smc s LEU 37 CO 0.01 -0.28 1.13 0.00 0.23 0.00 0.00 176.35 177.45 1smc s ALA 38 N 1.51 1.68 -0.01 4.21 0.00 -1.26 -1.45 121.76 126.44 1smc s ALA 38 Ca 0.02 0.52 -0.37 0.00 0.00 0.00 0.00 51.96 52.13 1smc s ALA 38 Cb -0.18 -3.41 -0.16 0.00 0.00 0.00 0.00 23.12 19.37 1smc s ALA 38 CO 0.04 -2.50 1.52 -2.30 0.00 0.00 0.00 175.76 172.52 1smc n PRO 39 N -4.02 1.36 -0.17 0.00 -0.02 -1.26 -1.35 135.00 129.54 1smc n PRO 39 Ca 0.11 0.49 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 1smc n PRO 39 Cb 0.52 -2.18 0.00 0.00 -0.02 0.00 0.00 33.50 31.83 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 3.21 1.99 3.92 -1.23 0.00 0.29 -5.01 105.19 108.37 1smc n GLY 40 Ca 0.21 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.23 3.56 0.27 1.61 1.81 -0.46 -4.81 118.95 120.70 1smc s ARG 41 Ca 0.00 -0.20 0.07 0.00 -1.72 0.00 0.00 55.73 53.88 1smc s ARG 41 Cb 0.00 -2.71 -0.06 0.00 -0.45 0.00 0.00 34.95 31.73 1smc s ARG 41 CO 0.00 0.26 -0.08 -0.98 -0.68 0.00 0.00 175.30 173.82 1smc s ARG 42 N -3.68 1.53 0.03 3.54 1.70 -1.26 -2.05 118.95 118.76 1smc s ARG 42 Ca 0.41 -1.76 -0.11 0.00 -0.47 0.00 0.00 55.73 53.80 1smc s ARG 42 Cb -0.10 -1.18 0.01 0.00 -0.57 0.00 0.00 34.95 33.10 1smc s ARG 42 CO 0.31 0.07 0.24 0.00 -1.08 0.00 0.00 175.30 174.84 1smc s ALA 43 N -2.98 -0.51 -0.37 7.88 0.00 -0.51 -5.00 121.76 120.26 1smc s ALA 43 Ca 0.29 -0.09 -0.14 0.00 0.00 0.00 0.00 51.96 52.01 1smc s ALA 43 Cb 0.03 0.24 -0.00 0.00 0.00 0.00 0.00 23.12 23.39 1smc s ALA 43 CO 0.11 -0.34 0.30 -1.17 0.00 0.00 0.00 175.76 174.65 1smc s LEU 44 N -1.89 4.73 -0.17 0.00 2.96 -1.26 -1.35 118.68 121.70 1smc s LEU 44 Ca -0.07 -0.57 -0.04 0.00 -0.22 0.00 0.00 54.13 53.22 1smc s LEU 44 Cb -0.02 -2.20 -0.03 0.00 0.50 0.00 0.00 46.19 44.44 1smc s LEU 44 CO -0.02 -0.35 -0.02 -0.69 -1.32 0.00 0.00 176.35 173.95 1smc s VAL 45 N 1.79 4.01 0.31 1.68 1.01 0.86 -4.88 120.40 125.18 1smc s VAL 45 Ca 0.07 -0.31 -0.29 0.00 0.00 0.00 0.00 61.98 61.46 1smc s VAL 45 Cb -0.18 -2.78 -0.10 0.00 0.00 0.00 0.00 36.38 33.33 1smc s VAL 45 CO 0.11 0.47 1.15 -0.13 0.00 0.00 0.00 175.10 176.70 1smc s ARG 46 N 0.52 4.50 0.00 2.72 0.52 -1.26 -1.31 118.95 124.64 1smc s ARG 46 Ca -0.02 1.88 0.19 0.00 -0.52 0.00 0.00 55.73 57.26 1smc s ARG 46 Cb -0.14 -3.08 -0.18 0.00 0.52 0.00 0.00 34.95 32.07 1smc s ARG 46 CO 0.02 0.06 0.84 0.25 0.02 0.00 0.00 175.30 176.49 1smc n THR 47 N 0.94 0.00 -1.04 0.02 -2.24 -0.93 -1.04 114.28 109.98 1smc n THR 47 Ca -0.00 -0.09 -0.02 0.00 -2.27 0.00 0.00 64.05 61.68 1smc n THR 47 Cb 0.45 1.04 -0.01 0.00 -2.10 0.00 0.00 70.33 69.71 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 1.43 0.48 3.18 3.38 0.00 -1.26 -4.46 105.19 107.93 1smc n GLY 48 Ca 0.04 -0.20 -0.14 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.84 0.91 0.05 1.61 -7.23 -1.26 -0.99 120.40 111.64 1smc s VAL 49 Ca 0.00 -1.69 0.04 0.00 -1.81 0.00 0.00 61.98 58.51 1smc s VAL 49 Cb 0.00 -1.41 -0.02 0.00 0.56 0.00 0.00 36.38 35.50 1smc s VAL 49 CO 0.00 -0.61 -0.11 0.00 -0.31 0.00 0.00 175.10 174.07 1smc s ALA 50 N -2.64 0.88 0.20 1.32 0.00 -0.41 -1.17 121.76 119.96 1smc s ALA 50 Ca 0.07 -0.81 0.03 0.00 0.00 0.00 0.00 51.96 51.25 1smc s ALA 50 Cb -0.02 -0.06 -0.05 0.00 0.00 0.00 0.00 23.12 22.99 1smc s ALA 50 CO -0.01 0.10 -0.02 0.14 0.00 0.00 0.00 175.76 175.98 1smc s VAL 51 N -1.12 0.99 -0.54 0.00 -7.23 -1.26 -0.54 120.40 110.70 1smc s VAL 51 Ca -0.04 -2.03 0.04 0.00 -1.81 0.00 0.00 61.98 58.14 1smc s VAL 51 Cb -0.09 -2.19 0.14 0.00 0.56 0.00 0.00 36.38 34.80 1smc s VAL 51 CO 0.01 -0.44 0.30 0.00 -0.31 0.00 0.00 175.10 174.66 1smc s ALA 52 N -3.45 3.23 0.07 1.32 0.00 -0.66 -4.56 121.76 117.71 1smc s ALA 52 Ca 0.25 -3.28 -0.31 0.00 0.00 0.00 0.00 51.96 48.62 1smc s ALA 52 Cb 0.05 -2.12 -0.09 0.00 0.00 0.00 0.00 23.12 20.96 1smc s ALA 52 CO 0.06 -2.04 1.73 0.08 0.00 0.00 0.00 175.76 175.59 1smc s VAL 53 N -0.42 2.96 0.68 0.00 1.01 -1.26 -4.37 120.40 118.99 1smc s VAL 53 Ca 0.19 0.35 -0.17 0.00 0.00 0.00 0.00 61.98 62.34 1smc s VAL 53 Cb -0.22 -3.22 0.01 0.00 0.00 0.00 0.00 36.38 32.95 1smc s VAL 53 CO -0.03 -0.01 1.28 -2.84 0.00 0.00 0.00 175.10 173.50 1smc s PRO 54 N 2.98 2.36 0.29 2.72 0.02 -1.26 -4.35 135.00 137.75 1smc s PRO 54 Ca 0.77 2.01 -0.30 0.00 0.02 0.00 0.00 61.00 63.51 1smc s PRO 54 Cb -0.41 -1.83 -0.13 0.00 0.02 0.00 0.00 34.50 32.16 1smc s PRO 54 CO 0.34 -1.73 1.42 0.34 -0.33 0.00 0.00 177.00 177.04 1smc n PHE 55 N -2.18 2.39 0.00 6.54 7.35 -1.26 -1.20 117.46 129.10 1smc n PHE 55 Ca 0.15 0.43 0.00 0.00 -0.76 0.00 0.00 57.45 57.28 1smc n PHE 55 Cb 0.49 -2.48 0.00 0.00 0.35 0.00 0.00 39.48 37.84 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 1.66 1.84 3.73 7.13 0.00 -1.26 -5.04 105.19 113.25 1smc n GLY 56 Ca 0.08 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.53 2.16 -0.02 1.61 -1.94 -0.34 -0.95 119.30 119.30 1smc s MET 57 Ca 0.00 -2.00 -0.02 0.00 -1.71 0.00 0.00 55.69 51.96 1smc s MET 57 Cb 0.00 -1.85 0.00 0.00 2.01 0.00 0.00 34.83 34.99 1smc s MET 57 CO 0.00 -0.18 0.05 0.54 -0.01 0.00 0.00 175.02 175.43 1smc s VAL 58 N -2.68 0.02 0.07 -6.03 0.11 -0.06 -4.26 120.40 107.57 1smc s VAL 58 Ca 0.34 -0.14 -0.17 0.00 -2.93 0.00 0.00 61.98 59.08 1smc s VAL 58 Cb 0.05 -0.13 -0.06 0.00 -1.53 0.00 0.00 36.38 34.70 1smc s VAL 58 CO 0.19 -0.08 0.52 -0.83 -3.33 0.00 0.00 175.10 171.58 1smc s GLY 59 N -0.21 2.59 -0.09 6.54 0.00 -0.25 -1.60 107.32 114.30 1smc s GLY 59 Ca -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 44.72 44.64 1smc s GLY 59 CO 0.00 0.33 -0.09 1.08 0.00 0.00 0.00 173.10 174.42 1smc s LEU 60 N -1.25 1.38 -0.37 0.66 1.43 0.58 -0.51 118.68 120.60 1smc s LEU 60 Ca 0.29 -0.28 -0.17 0.00 -1.03 0.00 0.00 54.13 52.94 1smc s LEU 60 Cb -0.18 -0.80 0.00 0.00 0.03 0.00 0.00 46.19 45.24 1smc s LEU 60 CO 0.18 -0.05 0.46 -0.69 0.23 0.00 0.00 176.35 176.47 1smc s VAL 61 N 1.22 5.07 0.07 -1.59 1.01 0.27 -0.86 120.40 125.59 1smc s VAL 61 Ca -0.04 0.07 0.05 0.00 0.00 0.00 0.00 61.98 62.06 1smc s VAL 61 Cb -0.14 -3.96 -0.04 0.00 0.00 0.00 0.00 36.38 32.25 1smc s VAL 61 CO -0.03 -0.26 -0.05 -1.00 0.00 0.00 0.00 175.10 173.77 1smc s HIS 62 N 2.25 2.88 0.66 5.22 3.76 0.12 -1.33 115.29 128.85 1smc s HIS 62 Ca 0.15 -0.07 -0.16 0.00 -0.15 0.00 0.00 55.06 54.83 1smc s HIS 62 Cb -0.16 -1.52 0.00 0.00 1.11 0.00 0.00 32.58 32.01 1smc s HIS 62 CO 0.13 0.44 1.16 -2.14 -0.85 0.00 0.00 174.74 173.48 1smc s PRO 63 N -2.07 2.67 0.13 8.40 0.02 -1.26 -0.85 135.00 142.04 1smc s PRO 63 Ca 0.22 1.60 -0.30 0.00 0.02 0.00 0.00 61.00 62.54 1smc s PRO 63 Cb -0.11 -1.91 -0.06 0.00 0.02 0.00 0.00 34.50 32.43 1smc s PRO 63 CO 0.14 -1.39 0.99 1.03 -0.33 0.00 0.00 177.00 177.45 1smc s ARG 64 N -3.83 4.68 0.17 5.54 0.52 -1.26 -4.72 118.95 120.05 1smc s ARG 64 Ca 0.72 1.51 -0.03 0.00 -0.52 0.00 0.00 55.73 57.41 1smc s ARG 64 Cb -0.25 -3.35 0.04 0.00 0.52 0.00 0.00 34.95 31.91 1smc s ARG 64 CO 0.40 0.19 1.42 0.66 0.02 0.00 0.00 175.30 177.99 1smc h SER 65 N 5.45 0.53 0.48 0.23 4.64 -1.96 -2.75 113.55 120.18 1smc h SER 65 Ca -0.43 -0.35 -0.02 0.00 -0.47 0.00 0.00 61.79 60.52 1smc h SER 65 Cb 1.21 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1smc h SER 65 CO 0.72 1.09 -0.23 1.23 -0.87 0.00 0.00 176.83 178.77 1smc h GLY 66 N 1.20 -0.67 2.00 -0.77 0.00 -1.99 -2.25 103.07 100.58 1smc h GLY 66 Ca -0.03 0.25 -0.06 0.00 0.00 0.00 0.00 47.33 47.49 1smc h GLY 66 CO 0.13 -0.25 -0.30 1.41 0.00 0.00 0.00 176.54 177.53 1smc h LEU 67 N -0.69 0.00 -0.18 3.11 3.38 -1.93 0.03 115.31 119.04 1smc h LEU 67 Ca -0.07 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.88 1smc h LEU 67 Cb 0.52 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 1smc h LEU 67 CO 0.11 0.30 0.04 0.00 0.09 0.00 0.00 178.44 178.97 1smc h ALA 68 N 1.70 0.24 0.05 1.53 0.00 -1.15 -1.95 119.26 119.67 1smc h ALA 68 Ca -0.00 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.59 1smc h ALA 68 Cb 0.58 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.32 1smc h ALA 68 CO 0.04 -0.10 -0.63 1.15 0.00 0.00 0.00 179.25 179.70 1smc h THR 69 N 0.09 1.47 -0.38 0.00 2.02 -1.07 -1.65 112.91 113.40 1smc h THR 69 Ca 0.06 -2.23 -0.11 0.00 0.77 0.00 0.00 66.41 64.89 1smc h THR 69 Cb 0.29 2.83 -0.01 0.00 -1.74 0.00 0.00 68.15 69.52 1smc h THR 69 CO 0.00 0.64 -0.22 0.03 0.37 0.00 0.00 175.52 176.34 1smc h ARG 70 N -0.24 0.75 0.00 6.66 3.08 -1.03 -3.37 114.38 120.22 1smc h ARG 70 Ca -0.09 -0.30 0.00 0.00 0.07 0.00 0.00 59.98 59.66 1smc h ARG 70 Cb 1.39 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 31.41 1smc h ARG 70 CO 0.12 0.90 0.00 1.33 -1.07 0.00 0.00 179.97 181.26 1smc n VAL 71 N -4.11 0.00 -1.60 2.04 0.24 -0.76 -5.02 118.33 109.11 1smc n VAL 71 Ca 0.00 -0.18 -0.03 0.00 -2.04 0.00 0.00 64.34 62.09 1smc n VAL 71 Cb 0.43 1.50 -0.01 0.00 -1.47 0.00 0.00 33.84 34.29 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 0.08 0.43 3.72 7.63 0.00 -0.62 -4.36 105.19 112.06 1smc n GLY 72 Ca 0.00 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.77 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 -0.89 4.38 0.00 0.99 2.96 -1.09 -1.13 118.68 123.90 1smc s LEU 73 Ca 0.00 2.00 0.05 0.00 -0.22 0.00 0.00 54.13 55.96 1smc s LEU 73 Cb 0.00 -3.58 -0.02 0.00 0.50 0.00 0.00 46.19 43.09 1smc s LEU 73 CO 0.00 -0.42 0.18 -0.24 -1.32 0.00 0.00 176.35 174.55 1smc n SER 74 N 3.72 -0.08 -3.89 3.68 2.88 -0.09 -3.93 113.62 115.91 1smc n SER 74 Ca 0.08 -2.62 -0.27 0.00 -1.33 0.00 0.00 58.87 54.73 1smc n SER 74 Cb 0.47 1.11 -0.17 0.00 -0.75 0.00 0.00 64.21 64.87 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 -2.92 1.02 0.22 2.46 1.01 -1.26 -0.98 121.20 120.75 1smc s ILE 75 Ca 0.26 -0.38 -0.09 0.00 0.00 0.00 0.00 60.65 60.44 1smc s ILE 75 Cb 0.01 -1.10 0.18 0.00 0.01 0.00 0.00 42.46 41.56 1smc s ILE 75 CO 0.18 0.28 1.87 0.58 0.00 0.00 0.00 174.94 177.85 1smc h VAL 76 N 6.25 1.13 -0.61 2.92 2.07 -1.51 -1.80 116.25 124.71 1smc h VAL 76 Ca -0.28 -0.34 -0.10 0.00 0.82 0.00 0.00 66.70 66.81 1smc h VAL 76 Cb 1.12 0.05 -0.06 0.00 -1.52 0.00 0.00 31.29 30.89 1smc h VAL 76 CO 0.40 0.18 0.12 -0.46 0.02 0.00 0.00 177.57 177.83 1smc n ASN 77 N -4.59 5.07 -4.75 0.57 6.94 -1.26 -4.99 115.26 112.25 1smc n ASN 77 Ca 0.09 -2.99 -0.41 0.00 -0.02 0.00 0.00 54.58 51.24 1smc n ASN 77 Cb 0.07 -0.70 -0.02 0.00 -2.36 0.00 0.00 39.78 36.77 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 -0.80 6.37 -0.01 0.53 0.15 -0.68 -2.79 113.70 116.48 1smc s SER 78 Ca 0.51 2.95 -0.30 0.00 0.70 0.00 0.00 55.95 59.81 1smc s SER 78 Cb 0.40 -2.63 -0.03 0.00 -1.71 0.00 0.00 66.02 62.04 1smc s SER 78 CO 0.14 -0.91 1.06 -2.16 1.20 0.00 0.00 173.24 172.56 1smc s PRO 79 N -0.47 4.49 0.25 5.44 0.04 -1.26 -5.09 135.00 138.41 1smc s PRO 79 Ca 0.63 1.52 -0.30 0.00 0.04 0.00 0.00 61.00 62.89 1smc s PRO 79 Cb -0.48 -3.45 -0.10 0.00 0.04 0.00 0.00 34.50 30.50 1smc s PRO 79 CO 0.48 -0.17 1.50 0.20 0.04 0.00 0.00 177.00 179.04 1smc s GLY 80 N 1.08 2.17 -0.31 0.56 0.00 -0.44 -4.78 107.32 105.60 1smc s GLY 80 Ca 0.53 1.40 -0.10 0.00 0.00 0.00 0.00 44.72 46.55 1smc s GLY 80 CO 0.26 2.39 0.15 -1.59 0.00 0.00 0.00 173.10 174.32 1smc s THR 81 N 0.13 4.61 -0.35 0.90 2.01 -1.26 -0.57 115.64 121.12 1smc s THR 81 Ca 0.62 -0.40 -0.10 0.00 0.31 0.00 0.00 61.69 62.12 1smc s THR 81 Cb -0.44 -3.34 0.02 0.00 0.01 0.00 0.00 72.50 68.75 1smc s THR 81 CO 0.43 0.08 0.17 -0.63 -0.69 0.00 0.00 174.62 173.98 1smc s ILE 82 N 1.62 4.44 0.41 1.82 -1.09 0.34 -4.99 121.20 123.74 1smc s ILE 82 Ca 0.05 -0.75 -0.15 0.00 -2.23 0.00 0.00 60.65 57.56 1smc s ILE 82 Cb -0.17 -3.41 -0.08 0.00 -1.58 0.00 0.00 42.46 37.22 1smc s ILE 82 CO 0.06 -0.12 0.84 -1.81 -1.23 0.00 0.00 174.94 172.69 1smc s ASP 83 N 1.55 6.68 0.41 3.58 1.01 -1.26 -1.09 116.67 127.55 1smc s ASP 83 Ca 0.02 1.37 0.18 0.00 0.71 0.00 0.00 52.55 54.84 1smc s ASP 83 Cb -0.18 -2.42 1.09 0.00 1.01 0.00 0.00 42.92 42.42 1smc s ASP 83 CO 0.06 -0.39 1.81 0.00 0.21 0.00 0.00 175.17 176.86 1smc h ALA 84 N 1.55 2.22 -0.00 5.23 0.00 -1.76 -1.42 119.26 125.08 1smc h ALA 84 Ca -0.48 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1smc h ALA 84 Cb 1.18 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.97 1smc h ALA 84 CO 0.63 -0.57 -0.13 0.41 0.00 0.00 0.00 179.25 179.59 1smc n GLY 85 N -1.50 -0.87 3.68 0.00 0.00 -1.26 -4.17 105.19 101.07 1smc n GLY 85 Ca 0.23 -0.29 -0.42 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.47 3.05 -0.02 1.61 5.04 -0.54 -4.90 117.35 119.12 1smc s TYR 86 Ca 0.28 1.11 0.03 0.00 -2.44 0.00 0.00 57.07 56.05 1smc s TYR 86 Cb 0.20 -3.47 0.05 0.00 0.35 0.00 0.00 41.96 39.09 1smc s TYR 86 CO 0.48 -1.55 1.02 0.54 -1.34 0.00 0.00 175.55 174.70 1smc n ARG 87 N 5.64 2.65 -1.22 4.97 5.12 -1.26 -4.65 116.66 127.91 1smc n ARG 87 Ca 0.12 -1.68 -0.14 0.00 -1.93 0.00 0.00 57.85 54.22 1smc n ARG 87 Cb 0.46 -1.08 0.09 0.00 -1.16 0.00 0.00 32.46 30.76 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 -0.66 -0.62 3.74 -0.13 0.00 -1.26 -4.86 105.19 101.40 1smc n GLY 88 Ca 0.03 -1.80 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 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 -4.28 4.44 -0.07 1.61 2.12 -1.26 -4.38 118.70 116.88 1smc s GLU 89 Ca 0.38 1.96 -0.30 0.00 0.36 0.00 0.00 54.97 57.38 1smc s GLU 89 Cb -0.01 -3.22 -0.04 0.00 0.26 0.00 0.00 34.13 31.12 1smc s GLU 89 CO 0.26 -0.16 1.38 0.42 -0.54 0.00 0.00 175.26 176.62 1smc s ILE 90 N -0.01 3.93 0.06 -3.70 1.01 -0.31 -5.00 121.20 117.18 1smc s ILE 90 Ca 0.54 1.22 0.09 0.00 0.00 0.00 0.00 60.65 62.50 1smc s ILE 90 Cb -0.35 -3.79 -0.03 0.00 0.01 0.00 0.00 42.46 38.31 1smc s ILE 90 CO 0.38 -0.05 -0.23 -0.54 0.00 0.00 0.00 174.94 174.49 1smc s LYS 91 N 3.02 1.83 -0.15 2.79 1.02 -1.26 -2.20 119.74 124.79 1smc s LYS 91 Ca 0.62 -1.11 0.02 0.00 0.02 0.00 0.00 55.97 55.52 1smc s LYS 91 Cb -0.28 -2.04 0.02 0.00 -0.52 0.00 0.00 37.83 35.00 1smc s LYS 91 CO 0.23 0.51 -0.20 0.08 -0.92 0.00 0.00 175.35 175.05 1smc s VAL 92 N -0.90 1.94 -1.22 3.17 1.01 -0.43 -4.89 120.40 119.09 1smc s VAL 92 Ca 0.13 -0.89 -0.14 0.00 0.00 0.00 0.00 61.98 61.08 1smc s VAL 92 Cb -0.10 -1.74 0.16 0.00 0.00 0.00 0.00 36.38 34.69 1smc s VAL 92 CO 0.04 0.52 1.48 0.00 0.00 0.00 0.00 175.10 177.14 1smc s ALA 93 N 1.06 3.89 0.40 5.51 0.00 -1.26 -0.10 121.76 131.27 1smc s ALA 93 Ca -0.02 -3.29 -0.24 0.00 0.00 0.00 0.00 51.96 48.41 1smc s ALA 93 Cb -0.14 -4.21 -0.09 0.00 0.00 0.00 0.00 23.12 18.68 1smc s ALA 93 CO -0.06 -2.86 1.07 -0.51 0.00 0.00 0.00 175.76 173.40 1smc s LEU 94 N 1.99 4.15 -0.02 0.00 1.43 -0.46 -1.29 118.68 124.49 1smc s LEU 94 Ca 0.44 2.10 -0.02 0.00 -1.03 0.00 0.00 54.13 55.62 1smc s LEU 94 Cb -0.02 -4.15 0.00 0.00 0.03 0.00 0.00 46.19 42.06 1smc s LEU 94 CO 0.01 -0.53 0.07 -0.51 0.23 0.00 0.00 176.35 175.62 1smc s ILE 95 N -1.60 0.01 -0.54 -0.59 2.07 -0.15 -1.42 121.20 118.98 1smc s ILE 95 Ca 0.58 -0.10 -0.21 0.00 -1.41 0.00 0.00 60.65 59.50 1smc s ILE 95 Cb -0.24 -0.13 0.06 0.00 0.13 0.00 0.00 42.46 42.28 1smc s ILE 95 CO 0.30 -0.06 0.74 0.21 -1.91 0.00 0.00 174.94 174.22 1smc s ASN 96 N -0.15 6.25 -0.01 4.50 2.47 -0.87 -0.91 114.94 126.22 1smc s ASN 96 Ca -0.02 -0.82 0.11 0.00 0.42 0.00 0.00 52.86 52.55 1smc s ASN 96 Cb -0.02 -2.34 0.34 0.00 -1.45 0.00 0.00 41.25 37.78 1smc s ASN 96 CO 0.00 -1.05 1.27 0.18 -3.72 0.00 0.00 177.10 173.78 1smc n LEU 97 N 6.65 2.13 -4.74 3.21 4.77 -0.28 -0.55 117.00 128.18 1smc n LEU 97 Ca -0.04 -1.06 -0.40 0.00 -0.03 0.00 0.00 56.01 54.47 1smc n LEU 97 Cb 0.46 -0.28 -0.05 0.00 -2.33 0.00 0.00 43.42 41.22 1smc n LEU 97 CO 0.58 0.50 0.70 -0.62 -1.33 0.00 0.00 177.39 177.22 1smc s ASP 98 N -0.95 7.49 0.32 -1.43 2.15 -1.26 -4.93 116.67 118.06 1smc s ASP 98 Ca 0.25 1.99 0.26 0.00 0.43 0.00 0.00 52.55 55.49 1smc s ASP 98 Cb 0.14 -2.61 0.91 0.00 -0.30 0.00 0.00 42.92 41.06 1smc s ASP 98 CO 0.16 -0.00 1.77 1.55 -0.17 0.00 0.00 175.17 178.48 1smc h PRO 99 N 4.57 0.00 0.00 4.34 0.13 -1.95 -3.32 132.00 135.77 1smc h PRO 99 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1smc h PRO 99 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1smc h PRO 99 CO 0.69 0.00 -0.03 0.00 -0.23 0.00 0.00 178.00 178.43 1smc n ALA 100 N -1.88 0.89 -2.79 -0.56 0.00 -1.26 -4.90 120.51 110.01 1smc n ALA 100 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.12 1smc n ALA 100 Cb 0.35 0.01 -0.10 0.00 0.00 0.00 0.00 19.45 19.71 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 -0.89 3.33 0.80 0.00 0.00 -1.26 -4.78 121.76 118.96 1smc s ALA 101 Ca 0.00 -0.77 -0.11 0.00 0.00 0.00 0.00 51.96 51.08 1smc s ALA 101 Cb 0.00 -1.67 0.07 0.00 0.00 0.00 0.00 23.12 21.53 1smc s ALA 101 CO 0.00 0.41 1.11 -2.14 0.00 0.00 0.00 175.76 175.14 1smc s PRO 102 N -0.32 1.99 -0.20 0.00 0.02 -1.26 -4.49 135.00 130.73 1smc s PRO 102 Ca 0.07 1.29 -0.03 0.00 0.02 0.00 0.00 61.00 62.36 1smc s PRO 102 Cb -0.12 -1.86 -0.01 0.00 0.02 0.00 0.00 34.50 32.53 1smc s PRO 102 CO 0.02 -1.86 -0.06 0.42 -0.33 0.00 0.00 177.00 175.19 1smc s ILE 103 N -2.78 3.40 -0.33 2.83 1.01 -0.53 -4.97 121.20 119.84 1smc s ILE 103 Ca 0.63 -0.50 -0.16 0.00 0.00 0.00 0.00 60.65 60.62 1smc s ILE 103 Cb -0.19 -2.52 -0.01 0.00 0.01 0.00 0.00 42.46 39.75 1smc s ILE 103 CO 0.55 0.45 0.42 -0.69 0.00 0.00 0.00 174.94 175.67 1smc s VAL 104 N 1.14 5.11 -0.21 2.92 1.01 -1.26 -0.67 120.40 128.44 1smc s VAL 104 Ca 0.02 0.27 -0.06 0.00 0.00 0.00 0.00 61.98 62.21 1smc s VAL 104 Cb -0.15 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 1smc s VAL 104 CO -0.01 -0.09 0.04 -0.69 0.00 0.00 0.00 175.10 174.36 1smc s VAL 105 N 2.17 4.31 0.07 2.92 1.01 0.82 -5.02 120.40 126.68 1smc s VAL 105 Ca 0.15 -0.19 0.02 0.00 0.00 0.00 0.00 61.98 61.96 1smc s VAL 105 Cb -0.16 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.22 1smc s VAL 105 CO 0.12 0.41 0.14 -1.00 0.00 0.00 0.00 175.10 174.77 1smc s HIS 106 N 1.00 3.35 0.20 5.22 3.76 -1.26 -0.77 115.29 126.78 1smc s HIS 106 Ca 0.03 0.16 -0.33 0.00 -0.15 0.00 0.00 55.06 54.77 1smc s HIS 106 Cb -0.14 -1.69 -0.13 0.00 1.11 0.00 0.00 32.58 31.74 1smc s HIS 106 CO 0.02 0.55 1.69 -2.13 -0.85 0.00 0.00 174.74 174.02 1smc n ARG 107 N 0.37 2.61 0.00 1.40 0.63 -1.08 -1.33 116.66 119.26 1smc n ARG 107 Ca -0.07 0.94 0.00 0.00 -0.92 0.00 0.00 57.85 57.80 1smc n ARG 107 Cb 0.51 -2.77 0.00 0.00 0.45 0.00 0.00 32.46 30.65 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 3.81 1.05 3.79 5.14 0.00 0.01 -4.95 105.19 114.04 1smc n GLY 108 Ca 0.16 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.04 6.75 -0.18 1.61 1.01 -0.45 -4.79 116.67 118.58 1smc s ASP 109 Ca 0.00 1.95 -0.28 0.00 0.71 0.00 0.00 52.55 54.93 1smc s ASP 109 Cb 0.00 -2.57 -0.00 0.00 1.01 0.00 0.00 42.92 41.35 1smc s ASP 109 CO 0.00 -0.50 0.98 -0.13 0.21 0.00 0.00 175.17 175.73 1smc s ARG 110 N -2.69 4.31 0.00 8.23 0.52 -1.26 -1.13 118.95 126.93 1smc s ARG 110 Ca 0.60 1.28 0.01 0.00 -0.52 0.00 0.00 55.73 57.09 1smc s ARG 110 Cb -0.19 -3.60 0.00 0.00 0.52 0.00 0.00 34.95 31.68 1smc s ARG 110 CO 0.24 -0.47 0.37 0.44 0.02 0.00 0.00 175.30 175.89 1smc n ILE 111 N 4.97 0.00 -3.81 1.52 -5.35 -0.18 -4.96 119.36 111.56 1smc n ILE 111 Ca 0.09 -0.50 -0.01 0.00 -0.27 0.00 0.00 62.75 62.07 1smc n ILE 111 Cb 0.47 1.01 0.00 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 -0.37 -1.93 0.08 -1.28 0.00 -1.21 -4.50 121.76 112.54 1smc s ALA 112 Ca 0.01 0.08 0.04 0.00 0.00 0.00 0.00 51.96 52.09 1smc s ALA 112 Cb 0.01 0.66 -0.03 0.00 0.00 0.00 0.00 23.12 23.76 1smc s ALA 112 CO 0.01 -1.07 -0.12 1.14 0.00 0.00 0.00 175.76 175.72 1smc s GLN 113 N -2.44 0.79 -0.22 0.00 -2.07 -0.03 -1.18 119.66 114.51 1smc s GLN 113 Ca 0.19 -1.00 -0.01 0.00 -1.82 0.00 0.00 55.36 52.72 1smc s GLN 113 Cb -0.00 -0.64 0.01 0.00 -1.09 0.00 0.00 33.01 31.29 1smc s GLN 113 CO 0.01 0.13 -0.10 -1.17 -1.32 0.00 0.00 175.29 172.84 1smc s LEU 114 N -1.98 2.74 0.14 2.60 2.96 0.37 -0.70 118.68 124.81 1smc s LEU 114 Ca -0.00 -0.64 0.04 0.00 -0.22 0.00 0.00 54.13 53.31 1smc s LEU 114 Cb -0.07 -1.63 -0.04 0.00 0.50 0.00 0.00 46.19 44.95 1smc s LEU 114 CO 0.01 -0.05 0.17 -0.76 -1.32 0.00 0.00 176.35 174.40 1smc s LEU 115 N 1.36 3.97 -0.07 -0.68 1.02 -0.04 -1.69 118.68 122.56 1smc s LEU 115 Ca 0.04 -0.01 0.04 0.00 0.02 0.00 0.00 54.13 54.21 1smc s LEU 115 Cb -0.15 -2.58 0.00 0.00 0.02 0.00 0.00 46.19 43.48 1smc s LEU 115 CO -0.07 0.09 -0.17 -0.69 0.02 0.00 0.00 176.35 175.53 1smc s VAL 116 N -1.67 1.51 0.09 -1.59 1.01 -1.26 -0.31 120.40 118.19 1smc s VAL 116 Ca 0.32 -0.72 0.01 0.00 0.00 0.00 0.00 61.98 61.59 1smc s VAL 116 Cb -0.11 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.90 1smc s VAL 116 CO 0.25 0.44 -0.06 -1.10 0.00 0.00 0.00 175.10 174.62 1smc s GLN 117 N 0.34 0.79 0.56 2.72 -0.21 -0.63 -5.00 119.66 118.23 1smc s GLN 117 Ca -0.12 -1.31 -0.19 0.00 0.02 0.00 0.00 55.36 53.77 1smc s GLN 117 Cb -0.15 -0.14 -0.05 0.00 1.00 0.00 0.00 33.01 33.67 1smc s GLN 117 CO 0.05 -0.03 1.16 1.03 -2.12 0.00 0.00 175.29 175.37 1smc s ARG 118 N -3.81 3.22 0.04 2.91 0.52 -1.26 -0.88 118.95 119.69 1smc s ARG 118 Ca 0.11 1.68 0.04 0.00 -0.52 0.00 0.00 55.73 57.04 1smc s ARG 118 Cb 0.05 -1.98 -0.02 0.00 0.52 0.00 0.00 34.95 33.52 1smc s ARG 118 CO -0.06 -0.97 -0.13 0.54 0.02 0.00 0.00 175.30 174.70 1smc s VAL 119 N -1.72 1.01 -0.39 3.52 0.11 -0.12 -4.77 120.40 118.05 1smc s VAL 119 Ca 0.74 -1.04 -0.22 0.00 -2.93 0.00 0.00 61.98 58.53 1smc s VAL 119 Cb -0.26 -0.95 0.01 0.00 -1.53 0.00 0.00 36.38 33.66 1smc s VAL 119 CO 0.29 -0.09 0.71 -1.61 -3.33 0.00 0.00 175.10 171.08 1smc s GLU 120 N -1.28 3.59 -1.37 1.54 0.41 -1.26 -4.68 118.70 115.66 1smc s GLU 120 Ca -0.01 0.04 -0.14 0.00 -0.41 0.00 0.00 54.97 54.46 1smc s GLU 120 Cb -0.08 -3.85 0.08 0.00 -1.78 0.00 0.00 34.13 28.50 1smc s GLU 120 CO 0.01 -0.89 1.99 1.28 -0.49 0.00 0.00 175.26 177.16 1smc n LEU 121 N 6.33 6.29 -4.76 1.80 4.77 -1.26 -4.95 117.00 125.22 1smc n LEU 121 Ca 0.01 -4.23 -0.39 0.00 -0.03 0.00 0.00 56.01 51.37 1smc n LEU 121 Cb 0.48 -1.64 0.01 0.00 -2.33 0.00 0.00 43.42 39.95 1smc n LEU 121 CO 0.53 0.94 0.97 0.68 -1.33 0.00 0.00 177.39 179.18 1smc s VAL 122 N 2.66 2.44 -0.25 4.08 -7.23 -1.26 -5.01 120.40 115.83 1smc s VAL 122 Ca 0.46 0.36 -0.17 0.00 -1.81 0.00 0.00 61.98 60.82 1smc s VAL 122 Cb 0.10 -3.20 -0.03 0.00 0.56 0.00 0.00 36.38 33.80 1smc s VAL 122 CO -0.03 0.03 0.49 -0.70 -0.31 0.00 0.00 175.10 174.59 1smc s GLU 123 N -2.53 4.08 0.07 4.82 2.12 -1.26 -5.05 118.70 120.94 1smc s GLU 123 Ca 0.63 0.29 -0.30 0.00 0.36 0.00 0.00 54.97 55.95 1smc s GLU 123 Cb -0.38 -3.64 -0.05 0.00 0.26 0.00 0.00 34.13 30.32 1smc s GLU 123 CO 0.48 -0.30 1.12 -0.51 -0.54 0.00 0.00 175.26 175.50 1smc s LEU 124 N 2.15 4.40 -0.21 2.70 1.02 -1.26 -5.01 118.68 122.46 1smc s LEU 124 Ca 0.21 1.93 0.01 0.00 0.02 0.00 0.00 54.13 56.30 1smc s LEU 124 Cb -0.16 -3.58 0.04 0.00 0.02 0.00 0.00 46.19 42.52 1smc s LEU 124 CO 0.09 -0.36 -0.12 -0.69 0.02 0.00 0.00 176.35 175.29 1smc s VAL 125 N 0.78 1.81 0.19 -1.59 1.01 -1.26 -5.10 120.40 116.24 1smc s VAL 125 Ca 0.55 -1.13 -0.30 0.00 0.00 0.00 0.00 61.98 61.10 1smc s VAL 125 Cb -0.27 -1.86 -0.08 0.00 0.00 0.00 0.00 36.38 34.17 1smc s VAL 125 CO 0.30 0.17 1.17 -0.70 0.00 0.00 0.00 175.10 176.04 1smc s GLU 126 N 1.32 4.53 0.28 2.72 2.12 -1.26 -5.02 118.70 123.38 1smc s GLU 126 Ca -0.02 1.84 0.07 0.00 0.36 0.00 0.00 54.97 57.22 1smc s GLU 126 Cb -0.17 -3.24 -0.06 0.00 0.26 0.00 0.00 34.13 30.93 1smc s GLU 126 CO -0.08 -0.02 -0.08 0.14 -0.54 0.00 0.00 175.26 174.68 1smc s VAL 127 N -0.22 1.74 -0.00 3.70 -7.23 -1.26 -5.06 120.40 112.07 1smc s VAL 127 Ca 0.51 -2.15 0.11 0.00 -1.81 0.00 0.00 61.98 58.64 1smc s VAL 127 Cb -0.32 -2.41 -0.19 0.00 0.56 0.00 0.00 36.38 34.03 1smc s VAL 127 CO 0.37 -0.33 0.97 0.77 -0.31 0.00 0.00 175.10 176.57 1smc h SER 128 N 2.29 0.00 -5.25 4.85 4.64 -2.10 -3.48 113.55 114.50 1smc h SER 128 Ca -0.40 0.00 0.16 0.00 -0.47 0.00 0.00 61.79 61.09 1smc h SER 128 Cb 1.23 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 63.24 1smc h SER 128 CO 0.66 0.91 0.46 -0.94 -0.87 0.00 0.00 176.83 177.06 1smc s SER 129 N -6.31 -0.20 0.09 4.97 1.04 -1.26 -5.17 113.70 106.87 1smc s SER 129 Ca -0.02 -0.39 -0.01 0.00 0.48 0.00 0.00 55.95 56.02 1smc s SER 129 Cb 0.09 0.50 -0.04 0.00 0.10 0.00 0.00 66.02 66.66 1smc s SER 129 CO 0.81 -0.92 0.26 -0.36 0.98 0.00 0.00 173.24 174.02 1smc s PHE 130 N -3.33 3.50 0.14 5.02 0.40 -1.26 -5.08 117.98 117.37 1smc s PHE 130 Ca 0.12 0.31 -0.31 0.00 -0.60 0.00 0.00 56.93 56.45 1smc s PHE 130 Cb -0.02 -1.81 -0.09 0.00 0.51 0.00 0.00 43.02 41.61 1smc s PHE 130 CO 0.02 0.54 1.43 0.34 0.70 0.00 0.00 175.22 178.24 1smc s ASP 131 N -2.59 6.77 0.00 1.36 3.68 -1.26 -5.26 116.67 119.36 1smc s ASP 131 Ca 0.37 2.41 0.00 0.00 2.13 0.00 0.00 52.55 57.46 1smc s ASP 131 Cb -0.13 -2.59 0.00 0.00 -1.45 0.00 0.00 42.92 38.75 1smc s ASP 131 CO 0.27 -0.69 0.45 -1.84 0.13 0.00 0.00 175.17 173.50