#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a6b s VAL 2 N 0.00 4.77 -0.01 2.53 1.01 -1.26 -4.10 120.40 123.35 3a6b s VAL 2 Ca 0.00 1.06 0.01 0.00 0.00 0.00 0.00 61.98 63.05 3a6b s VAL 2 Cb 0.00 -3.82 0.00 0.00 0.00 0.00 0.00 36.38 32.56 3a6b s VAL 2 CO 0.00 0.39 -0.03 -1.10 0.00 0.00 0.00 175.10 174.36 3a6b s GLN 3 N -1.55 0.34 0.02 2.72 -0.21 0.32 -5.00 119.66 116.30 3a6b s GLN 3 Ca 0.34 -0.10 0.07 0.00 0.02 0.00 0.00 55.36 55.69 3a6b s GLN 3 Cb -0.17 -0.36 -0.02 0.00 1.00 0.00 0.00 33.01 33.46 3a6b s GLN 3 CO 0.19 0.04 -0.22 -0.51 -2.12 0.00 0.00 175.29 172.68 3a6b s LEU 4 N 0.14 2.12 -0.16 2.90 1.02 -1.26 -1.35 118.68 122.09 3a6b s LEU 4 Ca -0.01 -0.47 -0.08 0.00 0.02 0.00 0.00 54.13 53.59 3a6b s LEU 4 Cb -0.04 -1.06 0.06 0.00 0.02 0.00 0.00 46.19 45.17 3a6b s LEU 4 CO -0.00 0.21 0.36 -1.58 0.02 0.00 0.00 176.35 175.36 3a6b s GLN 5 N -0.91 0.32 0.31 1.70 0.74 -0.92 -4.25 119.66 116.65 3a6b s GLN 5 Ca 0.08 0.76 -0.18 0.00 0.05 0.00 0.00 55.36 56.07 3a6b s GLN 5 Cb -0.09 0.00 -0.09 0.00 1.10 0.00 0.00 33.01 33.93 3a6b s GLN 5 CO 0.01 -0.18 0.79 -1.21 -0.55 0.00 0.00 175.29 174.14 3a6b s GLU 6 N 1.63 4.17 0.04 1.67 8.01 -1.26 -1.29 118.70 131.66 3a6b s GLU 6 Ca -0.07 0.86 -0.12 0.00 0.01 0.00 0.00 54.97 55.65 3a6b s GLU 6 Cb -0.10 -2.56 0.01 0.00 -4.31 0.00 0.00 34.13 27.18 3a6b s GLU 6 CO -0.11 0.21 0.25 -1.54 0.01 0.00 0.00 175.26 174.08 3a6b s SER 7 N -2.01 -0.06 0.00 -0.19 1.04 -0.08 -4.96 113.70 107.44 3a6b s SER 7 Ca 0.52 -0.24 0.00 0.00 0.48 0.00 0.00 55.95 56.71 3a6b s SER 7 Cb -0.13 0.32 0.00 0.00 0.10 0.00 0.00 66.02 66.31 3a6b s SER 7 CO 0.18 -0.57 0.00 0.61 0.98 0.00 0.00 173.24 174.45 3a6b n GLY 8 N 0.72 1.97 3.67 7.32 0.00 -1.26 -1.15 105.19 116.46 3a6b n GLY 8 Ca -0.19 -1.87 -0.42 0.00 0.00 0.00 0.00 46.02 43.55 3a6b n GLY 8 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3a6b n PRO 9 N -1.97 1.82 -0.00 1.61 -0.02 -1.26 -4.93 135.00 130.24 3a6b n PRO 9 Ca 0.00 0.64 0.10 0.00 -2.02 0.00 0.00 63.50 62.22 3a6b n PRO 9 Cb 0.00 -2.24 -0.13 0.00 -0.02 0.00 0.00 33.50 31.10 3a6b n PRO 9 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 3a6b n SER 10 N 0.54 0.65 -3.84 2.55 3.41 -1.26 -4.80 113.62 110.87 3a6b n SER 10 Ca 0.07 -0.56 -0.21 0.00 -0.26 0.00 0.00 58.87 57.91 3a6b n SER 10 Cb 0.38 1.40 -0.17 0.00 -0.26 0.00 0.00 64.21 65.56 3a6b n SER 10 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 3a6b s LEU 11 N -3.59 1.06 0.12 1.04 2.96 -1.26 -0.56 118.68 118.44 3a6b s LEU 11 Ca 0.01 -0.10 0.03 0.00 -0.22 0.00 0.00 54.13 53.84 3a6b s LEU 11 Cb 0.14 -0.43 -0.04 0.00 0.50 0.00 0.00 46.19 46.37 3a6b s LEU 11 CO 0.85 -0.11 -0.07 0.68 -1.32 0.00 0.00 176.35 176.38 3a6b s VAL 12 N 1.30 0.85 0.18 1.68 -7.23 -0.64 -4.97 120.40 111.57 3a6b s VAL 12 Ca -0.05 -1.98 -0.04 0.00 -1.81 0.00 0.00 61.98 58.10 3a6b s VAL 12 Cb -0.13 -1.77 -0.05 0.00 0.56 0.00 0.00 36.38 34.98 3a6b s VAL 12 CO -0.02 -0.80 0.41 -0.54 -0.31 0.00 0.00 175.10 173.84 3a6b s LYS 13 N -3.81 3.61 0.48 4.82 -0.14 -1.26 -1.72 119.74 121.71 3a6b s LYS 13 Ca 0.14 -0.12 -0.24 0.00 -1.36 0.00 0.00 55.97 54.40 3a6b s LYS 13 Cb 0.04 -2.81 -0.08 0.00 -1.68 0.00 0.00 37.83 33.31 3a6b s LYS 13 CO -0.02 0.41 1.31 -2.30 -0.76 0.00 0.00 175.35 173.98 3a6b n PRO 14 N -0.26 1.84 0.00 -1.68 -0.02 -1.26 -2.18 135.00 131.45 3a6b n PRO 14 Ca -0.03 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 62.12 3a6b n PRO 14 Cb 0.53 -2.48 0.00 0.00 -0.02 0.00 0.00 33.50 31.53 3a6b n PRO 14 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3a6b n SER 15 N -0.31 0.00 -4.36 2.55 2.88 0.16 -4.92 113.62 109.62 3a6b n SER 15 Ca 0.08 0.00 -0.28 0.00 -1.33 0.00 0.00 58.87 57.34 3a6b n SER 15 Cb 0.42 0.00 0.15 0.00 -0.75 0.00 0.00 64.21 64.04 3a6b n SER 15 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3a6b s GLN 16 N -0.07 1.06 -0.25 -1.46 -2.07 -0.93 -3.72 119.66 112.21 3a6b s GLN 16 Ca 0.00 -0.52 -0.12 0.00 -1.82 0.00 0.00 55.36 52.90 3a6b s GLN 16 Cb 0.00 -1.98 -0.05 0.00 -1.09 0.00 0.00 33.01 29.89 3a6b s GLN 16 CO 0.00 -2.07 0.23 0.99 -1.32 0.00 0.00 175.29 173.11 3a6b s THR 17 N -3.66 5.30 -0.13 3.63 2.01 -1.26 -2.21 115.64 119.32 3a6b s THR 17 Ca 0.71 0.29 -0.23 0.00 0.31 0.00 0.00 61.69 62.76 3a6b s THR 17 Cb -0.05 -3.56 -0.03 0.00 0.01 0.00 0.00 72.50 68.87 3a6b s THR 17 CO 0.50 0.27 0.71 -0.22 -0.69 0.00 0.00 174.62 175.19 3a6b s LEU 18 N 1.48 4.23 -0.10 4.42 2.96 0.95 -4.90 118.68 127.74 3a6b s LEU 18 Ca 0.10 1.08 0.01 0.00 -0.22 0.00 0.00 54.13 55.09 3a6b s LEU 18 Cb -0.15 -3.06 0.02 0.00 0.50 0.00 0.00 46.19 43.50 3a6b s LEU 18 CO 0.08 -0.22 -0.10 -0.44 -1.32 0.00 0.00 176.35 174.35 3a6b s SER 19 N 0.99 2.05 0.14 3.68 0.01 -1.26 -0.28 113.70 119.04 3a6b s SER 19 Ca 0.35 -0.31 0.09 0.00 1.31 0.00 0.00 55.95 57.39 3a6b s SER 19 Cb -0.17 -0.86 -0.04 0.00 0.21 0.00 0.00 66.02 65.17 3a6b s SER 19 CO 0.14 -0.06 -0.21 -0.76 0.41 0.00 0.00 173.24 172.77 3a6b s LEU 20 N 1.29 2.38 0.01 2.44 1.43 -0.24 -4.36 118.68 121.63 3a6b s LEU 20 Ca -0.02 -0.79 0.08 0.00 -1.03 0.00 0.00 54.13 52.37 3a6b s LEU 20 Cb -0.14 -0.95 -0.02 0.00 0.03 0.00 0.00 46.19 45.11 3a6b s LEU 20 CO -0.04 0.05 -0.26 -0.89 0.23 0.00 0.00 176.35 175.44 3a6b s THR 21 N -1.56 2.05 -0.24 5.49 2.01 -0.30 -1.52 115.64 121.57 3a6b s THR 21 Ca 0.13 -1.20 0.02 0.00 0.31 0.00 0.00 61.69 60.95 3a6b s THR 21 Cb -0.08 -1.72 0.05 0.00 0.01 0.00 0.00 72.50 70.75 3a6b s THR 21 CO 0.06 0.49 -0.13 0.00 -0.69 0.00 0.00 174.62 174.35 3a6b s SER 23 N 1.15 6.71 -0.17 0.00 0.01 -0.41 -1.99 113.70 119.00 3a6b s SER 23 Ca -0.05 0.85 -0.04 0.00 1.31 0.00 0.00 55.95 58.02 3a6b s SER 23 Cb -0.18 -2.32 -0.03 0.00 0.21 0.00 0.00 66.02 63.70 3a6b s SER 23 CO -0.07 -0.11 -0.02 -0.69 0.41 0.00 0.00 173.24 172.76 3a6b s VAL 24 N 1.11 3.95 0.00 3.43 1.01 -0.82 -2.16 120.40 126.91 3a6b s VAL 24 Ca 0.28 -0.33 0.04 0.00 0.00 0.00 0.00 61.98 61.97 3a6b s VAL 24 Cb -0.16 -2.75 -0.01 0.00 0.00 0.00 0.00 36.38 33.46 3a6b s VAL 24 CO 0.11 0.47 -0.14 0.42 0.00 0.00 0.00 175.10 175.97 3a6b s THR 25 N 0.56 1.08 0.00 3.92 -4.23 -0.46 -4.78 115.64 111.73 3a6b s THR 25 Ca -0.02 -0.68 0.00 0.00 -1.18 0.00 0.00 61.69 59.81 3a6b s THR 25 Cb -0.14 -0.92 0.00 0.00 1.34 0.00 0.00 72.50 72.78 3a6b s THR 25 CO 0.02 0.23 0.00 0.61 -0.54 0.00 0.00 174.62 174.94 3a6b n GLY 26 N 2.54 2.56 3.54 3.99 0.00 -1.26 -0.52 105.19 116.04 3a6b n GLY 26 Ca -0.15 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.78 3a6b n GLY 26 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3a6b s ASP 27 N -1.24 -0.39 0.43 1.61 2.15 -1.26 -4.65 116.67 113.33 3a6b s ASP 27 Ca 0.00 -0.10 -0.23 0.00 0.43 0.00 0.00 52.55 52.66 3a6b s ASP 27 Cb 0.00 0.48 -0.08 0.00 -0.30 0.00 0.00 42.92 43.01 3a6b s ASP 27 CO 0.00 -0.80 1.07 -0.55 -0.17 0.00 0.00 175.17 174.72 3a6b s SER 28 N -2.65 6.52 0.36 -0.34 0.15 -1.26 -4.93 113.70 111.56 3a6b s SER 28 Ca 0.05 2.07 0.27 0.00 0.70 0.00 0.00 55.95 59.05 3a6b s SER 28 Cb -0.01 -2.58 1.13 0.00 -1.71 0.00 0.00 66.02 62.85 3a6b s SER 28 CO -0.08 -0.66 1.81 -0.29 1.20 0.00 0.00 173.24 175.23 3a6b h ILE 29 N 1.97 0.00 -0.03 6.45 2.10 -1.90 -1.58 117.51 124.51 3a6b h ILE 29 Ca -0.49 -0.32 0.00 0.00 1.08 0.00 0.00 64.86 65.13 3a6b h ILE 29 Cb 1.22 1.14 0.00 0.00 -1.09 0.00 0.00 36.82 38.09 3a6b h ILE 29 CO 0.61 0.00 0.00 0.35 -1.08 0.00 0.00 178.15 178.03 3a6b n THR 30 N -2.53 0.03 -0.52 2.19 -2.24 -1.26 -3.62 114.28 106.33 3a6b n THR 30 Ca 0.01 -0.08 0.09 0.00 -2.27 0.00 0.00 64.05 61.81 3a6b n THR 30 Cb 0.25 -0.16 0.30 0.00 -2.10 0.00 0.00 70.33 68.62 3a6b n THR 30 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3a6b n SER 31 N -0.57 4.17 -3.15 3.42 7.64 -0.59 -5.00 113.62 119.54 3a6b n SER 31 Ca 0.18 -2.31 -0.06 0.00 1.01 0.00 0.00 58.87 57.69 3a6b n SER 31 Cb 0.15 -0.49 0.02 0.00 -1.01 0.00 0.00 64.21 62.88 3a6b n SER 31 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3a6b s ASP 32 N -1.04 -0.00 -0.07 6.43 -1.08 -1.24 -5.04 116.67 114.63 3a6b s ASP 32 Ca 0.45 -0.92 -0.03 0.00 -0.52 0.00 0.00 52.55 51.53 3a6b s ASP 32 Cb 0.28 0.69 -0.04 0.00 -1.46 0.00 0.00 42.92 42.39 3a6b s ASP 32 CO 0.24 -1.36 0.08 -0.31 0.52 0.00 0.00 175.17 174.34 3a6b s TYR 33 N -2.29 3.38 -0.05 -5.34 1.51 -1.26 -4.44 117.35 108.86 3a6b s TYR 33 Ca 0.18 0.33 0.06 0.00 -1.01 0.00 0.00 57.07 56.64 3a6b s TYR 33 Cb -0.04 -1.83 -0.02 0.00 -0.11 0.00 0.00 41.96 39.96 3a6b s TYR 33 CO 0.08 0.60 -0.24 -1.58 -1.11 0.00 0.00 175.55 173.31 3a6b s TRP 34 N -1.04 2.44 0.32 2.71 0.52 -0.52 -1.14 118.94 122.22 3a6b s TRP 34 Ca 0.17 -0.56 0.06 0.00 0.02 0.00 0.00 56.10 55.79 3a6b s TRP 34 Cb -0.12 -1.57 -0.06 0.00 -1.15 0.00 0.00 33.47 30.56 3a6b s TRP 34 CO 0.07 -0.11 -0.02 -1.12 0.02 0.00 0.00 176.95 175.79 3a6b s SER 35 N -0.37 2.89 -0.05 2.95 0.01 -0.11 -0.66 113.70 118.36 3a6b s SER 35 Ca 0.03 -1.27 0.01 0.00 1.31 0.00 0.00 55.95 56.03 3a6b s SER 35 Cb -0.12 -0.19 0.02 0.00 0.21 0.00 0.00 66.02 65.94 3a6b s SER 35 CO 0.02 -0.42 -0.07 0.26 0.41 0.00 0.00 173.24 173.44 3a6b s TRP 36 N -3.02 0.95 0.03 2.43 0.52 -0.74 -2.37 118.94 116.74 3a6b s TRP 36 Ca 0.33 -0.30 0.04 0.00 0.02 0.00 0.00 56.10 56.18 3a6b s TRP 36 Cb 0.06 -0.78 -0.02 0.00 -1.15 0.00 0.00 33.47 31.58 3a6b s TRP 36 CO 0.14 -0.22 -0.11 0.42 0.02 0.00 0.00 176.95 177.20 3a6b s ILE 37 N 0.87 0.88 0.08 2.03 1.09 -0.06 -1.48 121.20 124.61 3a6b s ILE 37 Ca -0.12 -0.91 0.03 0.00 -1.10 0.00 0.00 60.65 58.55 3a6b s ILE 37 Cb -0.15 -0.83 -0.03 0.00 -1.06 0.00 0.00 42.46 40.40 3a6b s ILE 37 CO 0.01 -0.07 -0.09 0.00 -0.10 0.00 0.00 174.94 174.69 3a6b s ARG 38 N -1.10 0.74 -0.18 2.79 1.70 -0.66 0.09 118.95 122.32 3a6b s ARG 38 Ca -0.01 -1.03 0.01 0.00 -0.47 0.00 0.00 55.73 54.23 3a6b s ARG 38 Cb -0.08 -0.44 0.02 0.00 -0.57 0.00 0.00 34.95 33.88 3a6b s ARG 38 CO 0.01 0.07 -0.19 0.21 -1.08 0.00 0.00 175.30 174.32 3a6b s LYS 39 N -2.43 2.83 0.46 3.89 2.20 0.12 -1.04 119.74 125.77 3a6b s LYS 39 Ca 0.01 -0.79 -0.20 0.00 -0.36 0.00 0.00 55.97 54.63 3a6b s LYS 39 Cb -0.05 -2.48 -0.10 0.00 -1.51 0.00 0.00 37.83 33.69 3a6b s LYS 39 CO -0.00 -0.22 0.99 -0.06 -0.36 0.00 0.00 175.35 175.69 3a6b s PHE 40 N 1.33 3.20 0.59 4.03 0.08 0.47 -1.27 117.98 126.41 3a6b s PHE 40 Ca 0.05 1.59 0.35 0.00 0.12 0.00 0.00 56.93 59.03 3a6b s PHE 40 Cb -0.13 -2.93 1.19 0.00 -0.57 0.00 0.00 43.02 40.58 3a6b s PHE 40 CO -0.12 -0.41 1.39 -1.35 -0.10 0.00 0.00 175.22 174.63 3a6b h PRO 41 N 1.69 0.00 -0.74 0.24 0.11 -1.89 0.68 132.00 132.08 3a6b h PRO 41 Ca -0.49 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 3a6b h PRO 41 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 3a6b h PRO 41 CO 0.60 0.00 0.02 0.41 -0.21 0.00 0.00 178.00 178.82 3a6b n GLY 42 N -1.79 2.51 2.19 -0.55 0.00 -1.26 -4.89 105.19 101.40 3a6b n GLY 42 Ca 0.30 -0.60 -0.06 0.00 0.00 0.00 0.00 46.02 45.67 3a6b n GLY 42 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3a6b n ASN 43 N 0.36 -3.74 -4.72 1.61 3.02 0.23 -5.02 115.26 107.00 3a6b n ASN 43 Ca 0.19 0.14 -0.37 0.00 -0.03 0.00 0.00 54.58 54.51 3a6b n ASN 43 Cb 0.88 -1.73 -0.07 0.00 -0.61 0.00 0.00 39.78 38.25 3a6b n ASN 43 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 3a6b s ARG 44 N -2.34 4.24 -0.11 3.52 3.52 -1.21 -4.92 118.95 121.65 3a6b s ARG 44 Ca 0.00 0.08 -0.06 0.00 -0.13 0.00 0.00 55.73 55.62 3a6b s ARG 44 Cb 0.00 -3.45 -0.04 0.00 -1.56 0.00 0.00 34.95 29.91 3a6b s ARG 44 CO 0.00 0.20 0.12 -0.51 -0.81 0.00 0.00 175.30 174.29 3a6b s LEU 45 N 0.60 4.23 -0.05 -0.88 1.43 -1.26 -0.39 118.68 122.37 3a6b s LEU 45 Ca 0.16 0.40 0.01 0.00 -1.03 0.00 0.00 54.13 53.67 3a6b s LEU 45 Cb -0.13 -2.04 0.02 0.00 0.03 0.00 0.00 46.19 44.07 3a6b s LEU 45 CO 0.04 0.40 -0.05 -0.70 0.23 0.00 0.00 176.35 176.26 3a6b s GLU 46 N -1.04 0.94 -0.41 1.70 2.12 -0.20 -5.01 118.70 116.80 3a6b s GLU 46 Ca 0.15 -0.14 -0.24 0.00 0.36 0.00 0.00 54.97 55.10 3a6b s GLU 46 Cb -0.12 -0.91 0.02 0.00 0.26 0.00 0.00 34.13 33.38 3a6b s GLU 46 CO 0.04 -0.07 0.81 -0.47 -0.54 0.00 0.00 175.26 175.03 3a6b s TYR 47 N 0.89 3.03 0.01 5.30 6.14 -1.26 -1.66 117.35 129.80 3a6b s TYR 47 Ca -0.11 0.37 -0.20 0.00 0.64 0.00 0.00 57.07 57.77 3a6b s TYR 47 Cb -0.14 -3.60 -0.23 0.00 0.42 0.00 0.00 41.96 38.41 3a6b s TYR 47 CO 0.01 -0.90 1.12 0.52 0.64 0.00 0.00 175.55 176.94 3a6b h MET 48 N 8.78 0.41 0.00 4.97 2.86 -1.62 -3.40 114.93 126.92 3a6b h MET 48 Ca -0.25 -0.42 0.00 0.00 -2.06 0.00 0.00 59.70 56.97 3a6b h MET 48 Cb 1.09 0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.86 3a6b h MET 48 CO 0.95 1.08 0.00 0.41 1.06 0.00 0.00 176.91 180.41 3a6b n GLY 49 N 1.00 -0.80 3.32 8.32 0.00 -1.17 -0.43 105.19 115.43 3a6b n GLY 49 Ca -0.10 -1.23 -0.11 0.00 0.00 0.00 0.00 46.02 44.58 3a6b n GLY 49 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3a6b s TYR 50 N -2.00 -0.22 -0.11 1.61 1.13 -0.42 -1.79 117.35 115.55 3a6b s TYR 50 Ca 0.00 -0.08 0.03 0.00 -1.41 0.00 0.00 57.07 55.61 3a6b s TYR 50 Cb 0.00 0.27 0.01 0.00 -1.10 0.00 0.00 41.96 41.14 3a6b s TYR 50 CO 0.00 -0.71 -0.21 0.54 -2.51 0.00 0.00 175.55 172.66 3a6b s VAL 51 N -3.78 1.92 0.66 -3.49 0.11 0.17 -1.34 120.40 114.64 3a6b s VAL 51 Ca 0.03 -0.92 0.03 0.00 -2.93 0.00 0.00 61.98 58.19 3a6b s VAL 51 Cb 0.02 -1.69 0.11 0.00 -1.53 0.00 0.00 36.38 33.28 3a6b s VAL 51 CO -0.12 0.53 0.91 -0.94 -3.33 0.00 0.00 175.10 172.14 3a6b s SER 52 N 0.62 4.67 0.41 3.54 1.04 -0.58 -1.44 113.70 121.96 3a6b s SER 52 Ca -0.13 -0.48 0.14 0.00 0.48 0.00 0.00 55.95 55.96 3a6b s SER 52 Cb -0.17 -0.00 1.00 0.00 0.10 0.00 0.00 66.02 66.95 3a6b s SER 52 CO 0.03 -1.63 1.92 0.10 0.98 0.00 0.00 173.24 174.65 3a6b h TYR 53 N -0.24 0.54 0.00 5.02 -0.00 -1.89 -0.82 116.97 119.58 3a6b h TYR 53 Ca -0.35 0.02 0.00 0.00 -0.00 0.00 0.00 58.73 58.40 3a6b h TYR 53 Cb 1.28 -0.17 0.00 0.00 -0.00 0.00 0.00 36.73 37.83 3a6b h TYR 53 CO 0.04 0.22 0.00 0.66 -0.00 0.00 0.00 178.16 179.08 3a6b h SER 54 N 0.47 0.00 0.00 0.10 4.64 -1.97 -3.46 113.55 113.34 3a6b h SER 54 Ca 0.37 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.69 3a6b h SER 54 Cb 0.76 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.85 3a6b h SER 54 CO -0.13 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.44 3a6b n GLY 55 N 0.58 0.47 3.77 -0.77 0.00 -0.31 -5.07 105.19 103.86 3a6b n GLY 55 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 3a6b n GLY 55 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3a6b s SER 56 N -2.04 6.39 0.22 1.61 1.04 -1.26 -4.76 113.70 114.90 3a6b s SER 56 Ca 0.00 2.77 0.11 0.00 0.48 0.00 0.00 55.95 59.30 3a6b s SER 56 Cb 0.00 -2.65 -0.04 0.00 0.10 0.00 0.00 66.02 63.43 3a6b s SER 56 CO 0.00 -0.81 -0.15 0.42 0.98 0.00 0.00 173.24 173.68 3a6b s THR 57 N -1.20 2.81 -0.07 2.02 -4.23 -1.26 -1.53 115.64 112.17 3a6b s THR 57 Ca 0.54 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 59.04 3a6b s THR 57 Cb -0.41 -2.42 0.03 0.00 1.34 0.00 0.00 72.50 71.04 3a6b s THR 57 CO 0.54 -0.23 0.00 -0.31 -0.54 0.00 0.00 174.62 174.08 3a6b s TYR 58 N -2.00 0.69 0.05 3.99 2.02 -0.45 -5.00 117.35 116.65 3a6b s TYR 58 Ca 0.26 -0.19 0.09 0.00 -0.37 0.00 0.00 57.07 56.86 3a6b s TYR 58 Cb -0.07 -0.82 -0.03 0.00 -0.40 0.00 0.00 41.96 40.64 3a6b s TYR 58 CO 0.14 -0.34 -0.24 0.71 -1.57 0.00 0.00 175.55 174.25 3a6b s TYR 59 N 1.97 2.38 0.13 2.71 2.02 -1.26 -1.30 117.35 124.00 3a6b s TYR 59 Ca 0.05 -0.37 -0.31 0.00 -0.37 0.00 0.00 57.07 56.07 3a6b s TYR 59 Cb -0.12 -1.39 -0.08 0.00 -0.40 0.00 0.00 41.96 39.96 3a6b s TYR 59 CO -0.05 0.18 1.37 1.21 -1.57 0.00 0.00 175.55 176.69 3a6b s ASN 60 N -1.38 6.84 0.61 2.29 3.84 0.43 -4.88 114.94 122.70 3a6b s ASN 60 Ca 0.13 2.34 0.32 0.00 0.21 0.00 0.00 52.86 55.86 3a6b s ASN 60 Cb -0.10 -2.59 1.87 0.00 -0.55 0.00 0.00 41.25 39.87 3a6b s ASN 60 CO 0.03 -0.63 2.19 -0.65 -2.79 0.00 0.00 177.10 175.26 3a6b h PRO 61 N 6.51 0.00 0.00 0.43 0.11 -1.94 -1.16 132.00 135.95 3a6b h PRO 61 Ca -0.43 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.68 3a6b h PRO 61 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 3a6b h PRO 61 CO 0.85 0.00 -0.01 0.66 -0.21 0.00 0.00 178.00 179.29 3a6b h SER 62 N 0.00 0.00 -0.11 -2.05 4.64 -1.97 -1.81 113.55 112.26 3a6b h SER 62 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 3a6b h SER 62 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.33 3a6b h SER 62 CO -0.00 0.01 0.00 0.18 -0.87 0.00 0.00 176.83 176.15 3a6b n LEU 63 N -3.27 0.93 -3.90 5.97 4.77 -0.44 -4.95 117.00 116.10 3a6b n LEU 63 Ca -0.03 -0.40 -0.26 0.00 -0.03 0.00 0.00 56.01 55.29 3a6b n LEU 63 Cb 0.10 -0.07 -0.06 0.00 -2.33 0.00 0.00 43.42 41.06 3a6b n LEU 63 CO 0.23 0.20 -0.31 0.29 -1.33 0.00 0.00 177.39 176.46 3a6b n LYS 64 N -0.14 -0.84 -1.14 3.23 4.76 -0.68 -0.38 118.16 122.96 3a6b n LYS 64 Ca 0.14 0.04 -0.05 0.00 -2.87 0.00 0.00 58.31 55.56 3a6b n LYS 64 Cb 0.20 -2.48 -0.02 0.00 -1.84 0.00 0.00 35.03 30.89 3a6b n LYS 64 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 3a6b n SER 65 N -1.96 -5.33 -0.07 4.39 7.64 -1.26 -4.83 113.62 112.21 3a6b n SER 65 Ca -0.21 0.12 0.13 0.00 1.01 0.00 0.00 58.87 59.92 3a6b n SER 65 Cb 0.51 -3.25 0.43 0.00 -1.01 0.00 0.00 64.21 60.89 3a6b n SER 65 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3a6b n ARG 66 N -0.53 0.30 -4.10 1.43 1.74 0.49 -4.91 116.66 111.08 3a6b n ARG 66 Ca -0.05 -0.13 -0.33 0.00 -0.77 0.00 0.00 57.85 56.57 3a6b n ARG 66 Cb 0.45 -1.50 -0.07 0.00 -1.02 0.00 0.00 32.46 30.32 3a6b n ARG 66 CO 0.00 0.00 0.00 -1.50 -1.52 0.00 0.00 177.63 174.61 3a6b s ILE 67 N -2.79 4.70 -0.04 0.55 2.07 -1.26 -0.76 121.20 123.66 3a6b s ILE 67 Ca 0.18 -0.45 -0.01 0.00 -1.41 0.00 0.00 60.65 58.95 3a6b s ILE 67 Cb 0.19 -3.16 0.03 0.00 0.13 0.00 0.00 42.46 39.65 3a6b s ILE 67 CO 0.58 0.32 0.09 -0.55 -1.91 0.00 0.00 174.94 173.47 3a6b s SER 68 N -1.81 -0.02 -0.16 4.50 0.15 -0.41 -5.00 113.70 110.95 3a6b s SER 68 Ca 0.24 0.17 0.02 0.00 0.70 0.00 0.00 55.95 57.08 3a6b s SER 68 Cb -0.12 0.06 0.01 0.00 -1.71 0.00 0.00 66.02 64.27 3a6b s SER 68 CO 0.15 -0.14 -0.21 -0.63 1.20 0.00 0.00 173.24 173.61 3a6b s ILE 69 N 1.11 2.06 0.31 6.45 1.01 -1.26 -1.18 121.20 129.71 3a6b s ILE 69 Ca -0.09 -0.96 0.03 0.00 0.00 0.00 0.00 60.65 59.63 3a6b s ILE 69 Cb -0.12 -1.84 -0.06 0.00 0.01 0.00 0.00 42.46 40.45 3a6b s ILE 69 CO -0.04 0.55 0.07 0.42 0.00 0.00 0.00 174.94 175.93 3a6b s THR 70 N 1.01 1.02 0.11 2.92 -4.23 -1.05 -4.96 115.64 110.45 3a6b s THR 70 Ca -0.02 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 58.52 3a6b s THR 70 Cb -0.14 -2.74 -0.04 0.00 1.34 0.00 0.00 72.50 70.91 3a6b s THR 70 CO -0.06 0.00 -0.09 -0.13 -0.54 0.00 0.00 174.62 173.80 3a6b s ARG 71 N -3.92 0.88 -0.31 3.99 0.52 -1.26 -0.29 118.95 118.57 3a6b s ARG 71 Ca 0.36 -1.27 -0.02 0.00 -0.52 0.00 0.00 55.73 54.28 3a6b s ARG 71 Cb 0.08 -0.44 0.12 0.00 0.52 0.00 0.00 34.95 35.24 3a6b s ARG 71 CO 0.15 0.05 0.20 0.34 0.02 0.00 0.00 175.30 176.05 3a6b s ASP 72 N -2.78 2.86 0.33 0.23 -1.08 -0.25 -4.99 116.67 110.98 3a6b s ASP 72 Ca 0.10 -1.38 0.02 0.00 -0.52 0.00 0.00 52.55 50.77 3a6b s ASP 72 Cb 0.01 -0.11 0.57 0.00 -1.46 0.00 0.00 42.92 41.93 3a6b s ASP 72 CO -0.01 -0.39 1.91 0.71 0.52 0.00 0.00 175.17 177.90 3a6b h THR 73 N 6.00 1.19 -0.17 1.71 1.35 -1.97 0.19 112.91 121.21 3a6b h THR 73 Ca -0.11 -0.63 -0.04 0.00 -0.55 0.00 0.00 66.41 65.08 3a6b h THR 73 Cb 1.02 0.66 -0.01 0.00 -1.73 0.00 0.00 68.15 68.09 3a6b h THR 73 CO 0.36 0.24 -0.08 0.77 -0.25 0.00 0.00 175.52 176.56 3a6b h SER 74 N 0.68 0.24 -0.01 5.36 4.64 -1.95 -2.24 113.55 120.26 3a6b h SER 74 Ca 0.16 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3a6b h SER 74 Cb 0.19 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 3a6b h SER 74 CO -0.01 0.36 -0.46 0.29 -0.87 0.00 0.00 176.83 176.14 3a6b n LYS 75 N -4.31 1.27 -3.68 4.77 5.02 -1.04 -4.98 118.16 115.20 3a6b n LYS 75 Ca -0.00 -0.97 -0.23 0.00 -2.02 0.00 0.00 58.31 55.08 3a6b n LYS 75 Cb 0.24 -1.45 0.03 0.00 -0.02 0.00 0.00 35.03 33.83 3a6b n LYS 75 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 3a6b n ASN 76 N -0.04 -2.49 -4.01 4.39 4.05 0.01 -4.84 115.26 112.33 3a6b n ASN 76 Ca 0.09 -0.87 -0.08 0.00 0.45 0.00 0.00 54.58 54.16 3a6b n ASN 76 Cb 0.45 -3.90 -0.10 0.00 1.23 0.00 0.00 39.78 37.46 3a6b n ASN 76 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 3a6b s GLN 77 N -5.89 0.58 0.16 1.20 -0.21 -0.92 -1.95 119.66 112.62 3a6b s GLN 77 Ca 0.15 -0.99 0.03 0.00 0.02 0.00 0.00 55.36 54.57 3a6b s GLN 77 Cb -0.04 0.21 -0.05 0.00 1.00 0.00 0.00 33.01 34.13 3a6b s GLN 77 CO 0.82 -0.12 -0.05 1.52 -2.12 0.00 0.00 175.29 175.34 3a6b s TYR 78 N -3.23 1.24 0.18 0.91 1.13 -0.84 -1.10 117.35 115.65 3a6b s TYR 78 Ca 0.00 -0.89 0.03 0.00 -1.41 0.00 0.00 57.07 54.81 3a6b s TYR 78 Cb 0.03 -0.68 -0.05 0.00 -1.10 0.00 0.00 41.96 40.16 3a6b s TYR 78 CO -0.07 -0.06 -0.03 0.71 -2.51 0.00 0.00 175.55 173.59 3a6b s TYR 79 N -3.49 1.32 -0.09 -3.49 2.02 0.61 -0.92 117.35 113.32 3a6b s TYR 79 Ca 0.20 -0.92 0.01 0.00 -0.37 0.00 0.00 57.07 55.99 3a6b s TYR 79 Cb 0.05 -0.74 0.02 0.00 -0.40 0.00 0.00 41.96 40.88 3a6b s TYR 79 CO 0.02 -0.09 -0.12 -1.17 -1.57 0.00 0.00 175.55 172.63 3a6b s LEU 80 N -3.21 1.54 -0.13 -1.29 2.96 -0.58 -2.53 118.68 115.44 3a6b s LEU 80 Ca 0.23 -0.32 0.01 0.00 -0.22 0.00 0.00 54.13 53.83 3a6b s LEU 80 Cb 0.05 -0.88 0.02 0.00 0.50 0.00 0.00 46.19 45.88 3a6b s LEU 80 CO 0.04 -0.01 -0.15 -1.81 -1.32 0.00 0.00 176.35 173.10 3a6b s ASP 81 N 0.99 2.58 -0.21 3.68 1.01 -0.32 -1.07 116.67 123.33 3a6b s ASP 81 Ca -0.08 -0.46 0.01 0.00 0.71 0.00 0.00 52.55 52.73 3a6b s ASP 81 Cb -0.15 -1.15 0.04 0.00 1.01 0.00 0.00 42.92 42.68 3a6b s ASP 81 CO -0.00 -0.01 -0.12 -0.22 0.21 0.00 0.00 175.17 175.02 3a6b s LEU 82 N 1.19 2.49 0.48 1.23 2.96 0.62 -1.29 118.68 126.36 3a6b s LEU 82 Ca -0.02 -0.95 -0.03 0.00 -0.22 0.00 0.00 54.13 52.91 3a6b s LEU 82 Cb -0.14 -1.34 -0.02 0.00 0.50 0.00 0.00 46.19 45.19 3a6b s LEU 82 CO -0.05 -0.13 0.76 0.20 -1.32 0.00 0.00 176.35 175.80 3a6b s ASN 83 N 1.32 6.04 -1.36 3.68 0.01 0.06 -0.03 114.94 124.65 3a6b s ASN 83 Ca -0.02 0.69 -0.13 0.00 -0.71 0.00 0.00 52.86 52.70 3a6b s ASN 83 Cb -0.16 -1.96 0.01 0.00 0.41 0.00 0.00 41.25 39.55 3a6b s ASN 83 CO -0.08 -0.67 0.41 -1.20 -1.51 0.00 0.00 177.10 174.05 3a6b n SER 84 N -2.23 -1.66 -4.77 -1.22 7.64 -1.09 -4.88 113.62 105.42 3a6b n SER 84 Ca 0.01 -1.18 -0.32 0.00 1.01 0.00 0.00 58.87 58.39 3a6b n SER 84 Cb 0.56 -2.26 0.06 0.00 -1.01 0.00 0.00 64.21 61.57 3a6b n SER 84 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 3a6b s VAL 85 N -3.91 3.23 0.38 0.44 -7.23 -0.94 -4.59 120.40 107.79 3a6b s VAL 85 Ca 0.20 0.52 0.06 0.00 -1.81 0.00 0.00 61.98 60.95 3a6b s VAL 85 Cb -0.10 -3.03 -0.02 0.00 0.56 0.00 0.00 36.38 33.79 3a6b s VAL 85 CO 0.94 -0.40 0.21 0.42 -0.31 0.00 0.00 175.10 175.95 3a6b s THR 86 N -2.49 0.28 0.63 5.32 -4.23 -1.26 0.40 115.64 114.29 3a6b s THR 86 Ca 0.66 -2.00 0.36 0.00 -1.18 0.00 0.00 61.69 59.52 3a6b s THR 86 Cb -0.20 -2.39 0.39 0.00 1.34 0.00 0.00 72.50 71.65 3a6b s THR 86 CO 0.46 0.00 2.24 0.71 -0.54 0.00 0.00 174.62 177.49 3a6b h THR 87 N 1.92 0.24 0.00 3.99 1.35 -1.98 -0.08 112.91 118.35 3a6b h THR 87 Ca -0.30 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 3a6b h THR 87 Cb 1.26 0.93 0.00 0.00 -1.73 0.00 0.00 68.15 68.61 3a6b h THR 87 CO 0.46 0.00 0.00 -0.62 -0.25 0.00 0.00 175.52 175.11 3a6b n GLU 88 N -3.42 0.17 -0.06 4.72 -0.58 -1.26 -2.26 120.64 117.96 3a6b n GLU 88 Ca -0.02 0.42 0.12 0.00 -0.42 0.00 0.00 57.16 57.26 3a6b n GLU 88 Cb 0.15 -1.84 0.38 0.00 -0.57 0.00 0.00 31.44 29.57 3a6b n GLU 88 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 3a6b n ASP 89 N -2.17 1.93 -4.68 1.62 8.00 -0.04 -4.86 116.55 116.35 3a6b n ASP 89 Ca 0.02 -1.70 -0.42 0.00 0.71 0.00 0.00 54.79 53.40 3a6b n ASP 89 Cb 0.21 -0.08 -0.03 0.00 -0.02 0.00 0.00 41.12 41.21 3a6b n ASP 89 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3a6b s THR 90 N -1.85 3.54 0.01 -3.53 2.01 -0.96 -4.84 115.64 110.03 3a6b s THR 90 Ca 0.34 0.89 -0.28 0.00 0.31 0.00 0.00 61.69 62.95 3a6b s THR 90 Cb 0.19 -3.57 0.10 0.00 0.01 0.00 0.00 72.50 69.23 3a6b s THR 90 CO 0.30 -0.02 1.25 0.00 -0.69 0.00 0.00 174.62 175.46 3a6b s ALA 91 N 2.79 -2.26 -0.25 7.40 0.00 -0.82 -4.37 121.76 124.25 3a6b s ALA 91 Ca 0.68 0.27 -0.12 0.00 0.00 0.00 0.00 51.96 52.78 3a6b s ALA 91 Cb -0.33 0.65 -0.05 0.00 0.00 0.00 0.00 23.12 23.39 3a6b s ALA 91 CO 0.28 -1.10 0.25 0.99 0.00 0.00 0.00 175.76 176.18 3a6b s THR 92 N -2.24 5.28 -0.18 0.00 2.01 -0.39 -1.21 115.64 118.92 3a6b s THR 92 Ca 0.22 0.34 -0.09 0.00 0.31 0.00 0.00 61.69 62.48 3a6b s THR 92 Cb 0.01 -3.59 -0.05 0.00 0.01 0.00 0.00 72.50 68.89 3a6b s THR 92 CO -0.01 0.27 0.12 -0.31 -0.69 0.00 0.00 174.62 173.99 3a6b s TYR 93 N 1.47 3.42 0.05 4.92 1.51 0.34 -0.70 117.35 128.36 3a6b s TYR 93 Ca 0.11 0.33 0.07 0.00 -1.01 0.00 0.00 57.07 56.57 3a6b s TYR 93 Cb -0.15 -2.09 -0.03 0.00 -0.11 0.00 0.00 41.96 39.59 3a6b s TYR 93 CO 0.08 0.38 -0.19 0.71 -1.11 0.00 0.00 175.55 175.42 3a6b s TYR 94 N 0.00 1.64 0.05 2.71 1.51 0.11 -0.78 117.35 122.59 3a6b s TYR 94 Ca 0.09 -0.37 0.05 0.00 -1.01 0.00 0.00 57.07 55.83 3a6b s TYR 94 Cb -0.11 -0.96 -0.04 0.00 -0.11 0.00 0.00 41.96 40.74 3a6b s TYR 94 CO -0.00 0.09 -0.07 0.00 -1.11 0.00 0.00 175.55 174.45 3a6b s ALA 96 N -1.12 -1.54 0.67 0.00 0.00 -1.00 -0.40 121.76 118.37 3a6b s ALA 96 Ca 0.20 0.55 -0.11 0.00 0.00 0.00 0.00 51.96 52.59 3a6b s ALA 96 Cb -0.11 0.73 -0.01 0.00 0.00 0.00 0.00 23.12 23.73 3a6b s ALA 96 CO 0.11 -0.69 1.06 0.54 0.00 0.00 0.00 175.76 176.78 3a6b s ASN 97 N -2.51 5.73 0.38 0.00 6.03 -0.57 -0.94 114.94 123.06 3a6b s ASN 97 Ca -0.01 1.35 0.10 0.00 -1.03 0.00 0.00 52.86 53.28 3a6b s ASN 97 Cb -0.01 -2.28 0.86 0.00 -3.03 0.00 0.00 41.25 36.80 3a6b s ASN 97 CO -0.09 -1.18 1.90 -0.25 -2.03 0.00 0.00 177.10 175.44 3a6b h TRP 98 N -0.54 0.72 0.00 1.54 7.01 -1.47 -1.07 115.95 122.14 3a6b h TRP 98 Ca -0.44 0.02 -0.03 0.00 2.11 0.00 0.00 58.89 60.55 3a6b h TRP 98 Cb 1.22 -0.23 -0.00 0.00 -2.10 0.00 0.00 29.16 28.05 3a6b h TRP 98 CO 0.59 0.29 -0.12 -0.44 -2.79 0.00 0.00 178.44 175.97 3a6b h ASP 99 N 0.63 0.00 0.00 2.65 3.32 -1.92 -3.47 116.42 117.63 3a6b h ASP 99 Ca 0.40 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.45 3a6b h ASP 99 Cb 0.67 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.22 3a6b h ASP 99 CO -0.16 0.12 0.00 0.61 -1.72 0.00 0.00 179.24 178.09 3a6b n GLY 100 N -0.36 0.73 0.07 2.75 0.00 -0.41 -4.93 105.19 103.05 3a6b n GLY 100 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.95 3a6b n GLY 100 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3a6b h ASP 101 N 0.00 0.00 -3.24 1.61 3.32 -1.90 -3.45 116.42 112.76 3a6b h ASP 101 Ca 0.00 0.00 -0.67 0.00 0.02 0.00 0.00 57.03 56.38 3a6b h ASP 101 Cb 0.00 0.00 -0.32 0.00 0.22 0.00 0.00 39.33 39.23 3a6b h ASP 101 CO 0.00 0.92 -0.82 -0.31 -1.72 0.00 0.00 179.24 177.31 3a6b s TYR 102 N -2.73 2.77 0.10 4.55 2.02 -1.26 -5.04 117.35 117.76 3a6b s TYR 102 Ca 0.01 -1.18 0.06 0.00 -0.37 0.00 0.00 57.07 55.58 3a6b s TYR 102 Cb 0.09 -1.89 -0.03 0.00 -0.40 0.00 0.00 41.96 39.73 3a6b s TYR 102 CO 0.81 -0.56 -0.15 -1.58 -1.57 0.00 0.00 175.55 172.50 3a6b s TRP 103 N 0.93 1.41 0.95 2.71 0.52 -1.26 -1.51 118.94 122.68 3a6b s TRP 103 Ca -0.03 -0.50 -0.14 0.00 0.02 0.00 0.00 56.10 55.44 3a6b s TRP 103 Cb -0.15 -0.76 0.21 0.00 -1.15 0.00 0.00 33.47 31.62 3a6b s TRP 103 CO -0.02 0.13 1.30 0.20 0.02 0.00 0.00 176.95 178.58 3a6b s GLY 104 N -2.15 1.80 0.37 0.98 0.00 0.46 -4.52 107.32 104.26 3a6b s GLY 104 Ca 0.05 -1.37 0.25 0.00 0.00 0.00 0.00 44.72 43.66 3a6b s GLY 104 CO 0.03 -0.58 1.72 0.06 0.00 0.00 0.00 173.10 174.33 3a6b h GLN 105 N -1.57 0.00 0.00 2.90 3.07 -1.90 -3.45 115.11 114.16 3a6b h GLN 105 Ca -0.43 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.31 3a6b h GLN 105 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.78 3a6b h GLN 105 CO 0.34 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.67 3a6b n GLY 106 N 0.93 -0.29 2.84 0.06 0.00 -1.26 -5.05 105.19 102.43 3a6b n GLY 106 Ca 0.04 -1.43 -0.18 0.00 0.00 0.00 0.00 46.02 44.45 3a6b n GLY 106 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3a6b s THR 107 N -2.01 0.29 0.04 2.61 -1.32 0.04 -4.92 115.64 110.36 3a6b s THR 107 Ca 0.00 0.03 -0.30 0.00 -1.21 0.00 0.00 61.69 60.20 3a6b s THR 107 Cb 0.00 -0.36 -0.04 0.00 -1.51 0.00 0.00 72.50 70.58 3a6b s THR 107 CO 0.00 0.17 1.02 -0.22 -2.21 0.00 0.00 174.62 173.38 3a6b s LEU 108 N 1.02 4.40 -0.14 9.08 2.96 -1.26 -0.51 118.68 134.23 3a6b s LEU 108 Ca -0.10 1.77 0.00 0.00 -0.22 0.00 0.00 54.13 55.59 3a6b s LEU 108 Cb -0.14 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.00 3a6b s LEU 108 CO -0.01 -0.26 -0.13 -0.69 -1.32 0.00 0.00 176.35 173.94 3a6b s VAL 109 N 0.75 1.48 -0.16 1.68 1.01 -0.35 -4.56 120.40 120.24 3a6b s VAL 109 Ca 0.52 -0.58 -0.04 0.00 0.00 0.00 0.00 61.98 61.88 3a6b s VAL 109 Cb -0.23 -1.40 -0.03 0.00 0.00 0.00 0.00 36.38 34.71 3a6b s VAL 109 CO 0.29 0.44 -0.02 -0.89 0.00 0.00 0.00 175.10 174.92 3a6b s THR 110 N 1.53 4.03 -0.38 3.92 2.01 0.27 -1.95 115.64 125.07 3a6b s THR 110 Ca 0.05 -0.30 -0.12 0.00 0.31 0.00 0.00 61.69 61.62 3a6b s THR 110 Cb -0.13 -2.78 0.02 0.00 0.01 0.00 0.00 72.50 69.62 3a6b s THR 110 CO -0.10 0.48 0.23 -0.69 -0.69 0.00 0.00 174.62 173.85 3a6b s VAL 111 N 0.44 4.81 -0.04 3.82 1.01 -1.26 -1.61 120.40 127.56 3a6b s VAL 111 Ca -0.02 -0.73 -0.07 0.00 0.00 0.00 0.00 61.98 61.16 3a6b s VAL 111 Cb -0.14 -3.65 0.01 0.00 0.00 0.00 0.00 36.38 32.60 3a6b s VAL 111 CO 0.02 -0.22 0.17 -0.55 0.00 0.00 0.00 175.10 174.53 3a6b s SER 112 N 1.60 -0.11 0.52 3.32 0.15 -0.70 -4.46 113.70 114.02 3a6b s SER 112 Ca 0.03 0.14 0.17 0.00 0.70 0.00 0.00 55.95 56.99 3a6b s SER 112 Cb -0.19 0.31 1.27 0.00 -1.71 0.00 0.00 66.02 65.71 3a6b s SER 112 CO 0.08 -0.20 2.13 0.00 1.20 0.00 0.00 173.24 176.45 3a6b h ALA 113 N 5.16 2.06 -0.00 5.45 0.00 -1.96 -3.39 119.26 126.58 3a6b h ALA 113 Ca -0.28 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.63 3a6b h ALA 113 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 3a6b h ALA 113 CO 0.40 -0.08 0.00 0.00 0.00 0.00 0.00 179.25 179.57