#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1du3 s SER 22 N 0.00 1.97 -0.45 6.43 0.01 -1.26 -3.10 113.70 117.31 1du3 s SER 22 Ca 0.00 -0.56 -0.28 0.00 1.31 0.00 0.00 55.95 56.42 1du3 s SER 22 Cb 0.00 -0.11 -0.00 0.00 0.21 0.00 0.00 66.02 66.11 1du3 s SER 22 CO 0.00 0.03 1.63 -2.16 0.41 0.00 0.00 173.24 173.14 1du3 s PRO 23 N -1.49 3.27 -1.01 12.44 0.04 -1.26 -4.82 135.00 142.17 1du3 s PRO 23 Ca 0.02 0.97 -0.23 0.00 0.04 0.00 0.00 61.00 61.80 1du3 s PRO 23 Cb -0.09 -4.17 0.05 0.00 0.04 0.00 0.00 34.50 30.33 1du3 s PRO 23 CO 0.02 -1.94 1.44 -1.12 0.04 0.00 0.00 177.00 175.44 1du3 s SER 24 N 5.53 6.49 -0.29 6.66 0.01 -0.65 -3.87 113.70 127.58 1du3 s SER 24 Ca 0.67 -1.41 -0.00 0.00 1.31 0.00 0.00 55.95 56.52 1du3 s SER 24 Cb -0.16 -2.57 -0.01 0.00 0.21 0.00 0.00 66.02 63.50 1du3 s SER 24 CO 0.30 -1.52 0.27 -0.62 0.41 0.00 0.00 173.24 172.07 1du3 n GLU 25 N 8.90 -0.54 -0.45 12.44 1.02 -1.26 -3.69 120.64 137.06 1du3 n GLU 25 Ca 0.32 0.75 0.00 0.00 -0.02 0.00 0.00 57.16 58.21 1du3 n GLU 25 Cb 0.51 -3.05 0.00 0.00 -0.02 0.00 0.00 31.44 28.88 1du3 n GLU 25 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1du3 n GLY 26 N -1.30 0.00 3.06 0.62 0.00 -1.25 -4.88 105.19 101.43 1du3 n GLY 26 Ca -0.01 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.76 1du3 n GLY 26 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1du3 s LEU 27 N 0.00 1.73 0.26 0.99 1.43 -1.24 -4.54 118.68 117.30 1du3 s LEU 27 Ca 0.00 -0.33 -0.07 0.00 -1.03 0.00 0.00 54.13 52.70 1du3 s LEU 27 Cb 0.00 -0.90 -0.06 0.00 0.03 0.00 0.00 46.19 45.26 1du3 s LEU 27 CO 0.00 0.06 0.54 0.00 0.23 0.00 0.00 176.35 177.18 1du3 s PRO 29 N -3.21 2.76 1.02 0.00 0.02 -1.26 -1.79 135.00 132.53 1du3 s PRO 29 Ca 0.45 1.06 -0.18 0.00 0.02 0.00 0.00 61.00 62.35 1du3 s PRO 29 Cb -0.11 -1.96 -0.02 0.00 0.02 0.00 0.00 34.50 32.43 1du3 s PRO 29 CO 0.26 -1.25 -0.27 -2.30 -0.33 0.00 0.00 177.00 173.11 1du3 n PRO 30 N -3.13 -0.59 -0.77 5.54 -0.02 -1.25 -1.99 135.00 132.79 1du3 n PRO 30 Ca 0.08 -0.15 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1du3 n PRO 30 Cb 0.53 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.51 1du3 n PRO 30 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1du3 n GLY 31 N 2.38 0.44 3.32 -1.23 0.00 0.40 -4.93 105.19 105.56 1du3 n GLY 31 Ca 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.86 1du3 n GLY 31 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1du3 s HIS 32 N -2.30 1.54 0.09 1.61 3.76 -0.84 -2.51 115.29 116.64 1du3 s HIS 32 Ca 0.00 -1.33 -0.05 0.00 -0.15 0.00 0.00 55.06 53.53 1du3 s HIS 32 Cb 0.00 -0.83 -0.02 0.00 1.11 0.00 0.00 32.58 32.84 1du3 s HIS 32 CO 0.00 -0.49 0.11 -3.38 -0.85 0.00 0.00 174.74 170.13 1du3 s HIS 33 N -3.70 0.41 0.38 1.40 -3.43 0.17 -4.73 115.29 105.79 1du3 s HIS 33 Ca 0.37 -0.86 -0.03 0.00 -0.80 0.00 0.00 55.06 53.74 1du3 s HIS 33 Cb 0.06 -0.23 -0.04 0.00 -1.43 0.00 0.00 32.58 30.94 1du3 s HIS 33 CO 0.16 -0.51 0.63 -1.50 -2.00 0.00 0.00 174.74 171.52 1du3 s ILE 34 N -3.92 5.02 0.86 -5.38 2.07 -0.81 0.75 121.20 119.78 1du3 s ILE 34 Ca 0.10 -0.10 -0.08 0.00 -1.41 0.00 0.00 60.65 59.16 1du3 s ILE 34 Cb 0.06 -3.83 0.18 0.00 0.13 0.00 0.00 42.46 39.01 1du3 s ILE 34 CO -0.07 -0.59 1.18 -0.94 -1.91 0.00 0.00 174.94 172.60 1du3 s SER 35 N -3.82 3.55 0.00 4.50 1.04 -1.09 -4.34 113.70 113.54 1du3 s SER 35 Ca 0.44 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.64 1du3 s SER 35 Cb -0.10 0.11 0.00 0.00 0.10 0.00 0.00 66.02 66.13 1du3 s SER 35 CO 0.37 -2.42 0.70 -0.62 0.98 0.00 0.00 173.24 172.25 1du3 n GLU 36 N -3.33 0.00 0.09 4.02 1.02 -1.26 -2.50 120.64 118.67 1du3 n GLU 36 Ca 0.17 0.34 0.03 0.00 -0.02 0.00 0.00 57.16 57.68 1du3 n GLU 36 Cb 0.60 -1.25 0.19 0.00 -0.02 0.00 0.00 31.44 30.95 1du3 n GLU 36 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1du3 n ASP 37 N -1.52 0.18 -3.44 1.62 5.68 -1.26 -4.79 116.55 113.02 1du3 n ASP 37 Ca 0.00 0.42 -0.24 0.00 -0.50 0.00 0.00 54.79 54.47 1du3 n ASP 37 Cb 0.00 -0.39 0.06 0.00 -1.14 0.00 0.00 41.12 39.65 1du3 n ASP 37 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1du3 n GLY 38 N -1.28 -0.53 0.45 6.12 0.00 -1.04 -4.88 105.19 104.04 1du3 n GLY 38 Ca -0.00 0.21 0.05 0.00 0.00 0.00 0.00 46.02 46.27 1du3 n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1du3 n ARG 39 N -4.63 0.91 -4.32 1.61 1.74 -1.26 -4.86 116.66 105.84 1du3 n ARG 39 Ca -0.03 -1.29 -0.17 0.00 -0.77 0.00 0.00 57.85 55.59 1du3 n ARG 39 Cb 0.58 -1.21 -0.10 0.00 -1.02 0.00 0.00 32.46 30.71 1du3 n ARG 39 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1du3 s ASP 40 N -0.90 1.31 -0.31 0.55 1.01 -1.26 -4.31 116.67 112.75 1du3 s ASP 40 Ca 0.14 -1.46 -0.01 0.00 0.71 0.00 0.00 52.55 51.93 1du3 s ASP 40 Cb 0.09 0.27 0.10 0.00 1.01 0.00 0.00 42.92 44.39 1du3 s ASP 40 CO 0.13 -0.80 0.11 0.00 0.21 0.00 0.00 175.17 174.82 1du3 s ILE 42 N 1.63 4.47 0.69 0.00 1.09 0.23 -4.09 121.20 125.21 1du3 s ILE 42 Ca 0.10 1.56 -0.11 0.00 -1.10 0.00 0.00 60.65 61.11 1du3 s ILE 42 Cb -0.17 -4.07 0.00 0.00 -1.06 0.00 0.00 42.46 37.16 1du3 s ILE 42 CO -0.25 0.53 1.06 -0.55 -0.10 0.00 0.00 174.94 175.62 1du3 s SER 43 N -1.15 5.47 0.04 3.58 0.15 -1.26 0.45 113.70 120.97 1du3 s SER 43 Ca 0.34 1.53 -0.15 0.00 0.70 0.00 0.00 55.95 58.37 1du3 s SER 43 Cb -0.22 -2.43 -0.06 0.00 -1.71 0.00 0.00 66.02 61.60 1du3 s SER 43 CO 0.24 -1.38 0.45 0.00 1.20 0.00 0.00 173.24 173.75 1du3 s LYS 45 N -1.30 4.29 0.79 0.00 1.02 -1.26 -4.86 119.74 118.42 1du3 s LYS 45 Ca 0.27 1.98 -0.14 0.00 0.02 0.00 0.00 55.97 58.11 1du3 s LYS 45 Cb -0.17 -3.54 0.07 0.00 -0.52 0.00 0.00 37.83 33.67 1du3 s LYS 45 CO 0.16 -0.56 1.16 0.98 -0.92 0.00 0.00 175.35 176.17 1du3 n TYR 46 N 5.21 1.18 -0.68 3.18 4.19 -1.26 -2.27 117.16 126.71 1du3 n TYR 46 Ca 0.13 0.40 0.00 0.00 3.31 0.00 0.00 57.90 61.74 1du3 n TYR 46 Cb 0.43 -2.11 0.00 0.00 0.49 0.00 0.00 39.34 38.16 1du3 n TYR 46 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1du3 n GLY 47 N 0.66 0.00 0.83 2.98 0.00 -1.25 -4.67 105.19 103.73 1du3 n GLY 47 Ca 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.15 1du3 n GLY 47 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1du3 n GLN 48 N -0.67 0.04 0.00 1.61 6.02 -1.03 -4.93 117.38 118.42 1du3 n GLN 48 Ca 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 57.00 57.01 1du3 n GLN 48 Cb 0.20 -0.35 0.00 0.00 1.02 0.00 0.00 30.24 31.11 1du3 n GLN 48 CO 0.00 0.00 0.00 -0.40 -1.01 0.00 0.00 177.06 175.65 1du3 n ASP 49 N -3.01 0.06 0.00 1.08 5.68 -0.96 -1.24 116.55 118.16 1du3 n ASP 49 Ca -0.01 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.28 1du3 n ASP 49 Cb 0.04 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.02 1du3 n ASP 49 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1du3 n TYR 50 N 0.00 0.00 -3.57 2.11 4.11 -0.46 -4.45 117.16 114.90 1du3 n TYR 50 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 57.90 57.88 1du3 n TYR 50 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 39.34 39.29 1du3 n TYR 50 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1du3 s SER 51 N -1.00 -0.75 -0.31 9.48 1.04 -1.11 0.93 113.70 121.97 1du3 s SER 51 Ca 0.00 1.10 0.09 0.00 0.48 0.00 0.00 55.95 57.62 1du3 s SER 51 Cb 0.00 1.63 0.57 0.00 0.10 0.00 0.00 66.02 68.32 1du3 s SER 51 CO 0.00 -0.16 1.60 1.07 0.98 0.00 0.00 173.24 176.72 1du3 n THR 52 N 4.61 2.69 -3.48 2.02 5.66 -1.25 0.15 114.28 124.69 1du3 n THR 52 Ca -0.14 -2.30 -0.11 0.00 -3.05 0.00 0.00 64.05 58.45 1du3 n THR 52 Cb 0.54 -0.35 -0.02 0.00 -1.55 0.00 0.00 70.33 68.96 1du3 n THR 52 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 1du3 s HIS 53 N -3.16 -0.48 0.48 1.09 3.76 -1.26 -4.91 115.29 110.81 1du3 s HIS 53 Ca 0.48 0.25 -0.23 0.00 -0.15 0.00 0.00 55.06 55.40 1du3 s HIS 53 Cb 0.42 0.58 -0.07 0.00 1.11 0.00 0.00 32.58 34.62 1du3 s HIS 53 CO 0.05 -0.87 1.30 -1.58 -0.85 0.00 0.00 174.74 172.79 1du3 s TRP 54 N -3.72 2.58 0.00 1.40 0.52 -1.26 -3.85 118.94 114.61 1du3 s TRP 54 Ca 0.03 1.42 0.00 0.00 0.02 0.00 0.00 56.10 57.56 1du3 s TRP 54 Cb -0.02 -3.67 0.00 0.00 -1.15 0.00 0.00 33.47 28.64 1du3 s TRP 54 CO -0.10 -2.34 0.00 0.27 0.02 0.00 0.00 176.95 174.80 1du3 n ASN 55 N -0.55 0.00 -1.54 2.95 0.23 -0.74 -4.91 115.26 110.70 1du3 n ASN 55 Ca 0.08 -0.94 -0.01 0.00 -0.53 0.00 0.00 54.58 53.17 1du3 n ASN 55 Cb 0.45 0.00 -0.00 0.00 -2.08 0.00 0.00 39.78 38.15 1du3 n ASN 55 CO 0.00 0.00 0.00 -0.90 -0.93 0.00 0.00 177.26 175.43 1du3 n ASP 56 N -0.86 0.13 -4.77 0.53 5.75 -1.26 -0.98 116.55 115.10 1du3 n ASP 56 Ca 0.00 -2.02 -0.39 0.00 -0.01 0.00 0.00 54.79 52.37 1du3 n ASP 56 Cb 0.00 -0.02 -0.00 0.00 -1.03 0.00 0.00 41.12 40.07 1du3 n ASP 56 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1du3 s LEU 57 N -0.70 4.12 0.10 -2.12 1.43 -1.26 -4.67 118.68 115.58 1du3 s LEU 57 Ca 0.19 2.58 0.25 0.00 -1.03 0.00 0.00 54.13 56.11 1du3 s LEU 57 Cb 0.25 -4.03 0.45 0.00 0.03 0.00 0.00 46.19 42.88 1du3 s LEU 57 CO -0.09 -0.95 1.40 -0.11 0.23 0.00 0.00 176.35 176.82 1du3 n LEU 58 N -0.17 0.65 -3.82 1.79 7.94 -1.26 -1.93 117.00 120.21 1du3 n LEU 58 Ca 0.05 0.23 -0.16 0.00 -1.11 0.00 0.00 56.01 55.02 1du3 n LEU 58 Cb 0.45 -0.22 -0.16 0.00 0.53 0.00 0.00 43.42 44.02 1du3 n LEU 58 CO 0.53 -0.03 -0.37 -0.36 -1.11 0.00 0.00 177.39 176.05 1du3 s PHE 59 N -3.13 0.26 1.17 1.96 0.08 -1.26 -4.79 117.98 112.27 1du3 s PHE 59 Ca 0.08 0.02 -0.14 0.00 0.12 0.00 0.00 56.93 57.01 1du3 s PHE 59 Cb 0.14 -0.36 0.28 0.00 -0.57 0.00 0.00 43.02 42.51 1du3 s PHE 59 CO 0.70 -0.12 1.03 0.00 -0.10 0.00 0.00 175.22 176.73 1du3 s LEU 61 N -7.15 4.16 0.98 0.00 1.43 0.26 -4.70 118.68 113.67 1du3 s LEU 61 Ca 0.68 0.67 -0.13 0.00 -1.03 0.00 0.00 54.13 54.32 1du3 s LEU 61 Cb -0.23 -2.69 0.06 0.00 0.03 0.00 0.00 46.19 43.37 1du3 s LEU 61 CO 0.63 -0.15 0.40 0.54 0.23 0.00 0.00 176.35 177.99 1du3 n ARG 62 N 4.64 -0.53 -3.48 1.70 5.12 -1.26 -1.36 116.66 121.49 1du3 n ARG 62 Ca -0.05 -0.12 -0.31 0.00 -1.93 0.00 0.00 57.85 55.44 1du3 n ARG 62 Cb 0.51 -1.87 -0.05 0.00 -1.16 0.00 0.00 32.46 29.89 1du3 n ARG 62 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1du3 s THR 64 N -1.81 4.84 -0.28 0.00 2.01 -1.26 -5.01 115.64 114.13 1du3 s THR 64 Ca 0.45 1.78 -0.19 0.00 0.31 0.00 0.00 61.69 64.04 1du3 s THR 64 Cb -0.11 -4.20 -0.02 0.00 0.01 0.00 0.00 72.50 68.18 1du3 s THR 64 CO 0.23 0.02 0.57 -0.13 -0.69 0.00 0.00 174.62 174.62 1du3 s ARG 65 N 2.11 3.99 0.91 4.92 1.81 -1.26 -4.60 118.95 126.83 1du3 s ARG 65 Ca 0.42 0.32 -0.10 0.00 -1.72 0.00 0.00 55.73 54.64 1du3 s ARG 65 Cb -0.17 -3.69 0.15 0.00 -0.45 0.00 0.00 34.95 30.79 1du3 s ARG 65 CO 0.14 -0.45 1.15 0.00 -0.68 0.00 0.00 175.30 175.45 1du3 n ASP 67 N -4.23 3.27 -0.26 0.00 5.68 -1.26 -4.99 116.55 114.76 1du3 n ASP 67 Ca 0.12 -3.14 0.06 0.00 -0.50 0.00 0.00 54.79 51.33 1du3 n ASP 67 Cb 0.52 0.37 0.13 0.00 -1.14 0.00 0.00 41.12 41.00 1du3 n ASP 67 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.20 174.33 1du3 n SER 68 N -1.31 -0.22 -1.92 -1.12 3.41 -1.26 -0.11 113.62 111.09 1du3 n SER 68 Ca -0.20 1.27 -0.12 0.00 -0.26 0.00 0.00 58.87 59.56 1du3 n SER 68 Cb 0.62 -0.40 0.24 0.00 -0.26 0.00 0.00 64.21 64.41 1du3 n SER 68 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1du3 n GLY 69 N -1.44 4.18 3.23 5.00 0.00 -1.26 -4.97 105.19 109.92 1du3 n GLY 69 Ca 0.13 -1.07 -0.21 0.00 0.00 0.00 0.00 46.02 44.88 1du3 n GLY 69 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1du3 s GLU 70 N -3.14 0.96 -0.06 1.61 2.02 0.84 -2.02 118.70 118.92 1du3 s GLU 70 Ca 0.54 -1.07 0.06 0.00 0.02 0.00 0.00 54.97 54.52 1du3 s GLU 70 Cb 0.45 -1.06 -0.01 0.00 0.10 0.00 0.00 34.13 33.61 1du3 s GLU 70 CO 0.10 0.24 -0.24 0.14 0.02 0.00 0.00 175.26 175.52 1du3 s VAL 71 N -1.32 2.14 -0.87 2.63 -7.23 0.23 -4.54 120.40 111.44 1du3 s VAL 71 Ca 0.03 -1.03 -0.25 0.00 -1.81 0.00 0.00 61.98 58.91 1du3 s VAL 71 Cb -0.09 -1.78 0.04 0.00 0.56 0.00 0.00 36.38 35.10 1du3 s VAL 71 CO 0.03 0.57 1.36 -0.70 -0.31 0.00 0.00 175.10 176.05 1du3 s GLU 72 N -0.14 3.36 0.47 4.82 2.12 -1.26 -0.59 118.70 127.48 1du3 s GLU 72 Ca -0.04 -0.63 0.20 0.00 0.36 0.00 0.00 54.97 54.85 1du3 s GLU 72 Cb -0.14 -4.72 1.16 0.00 0.26 0.00 0.00 34.13 30.69 1du3 s GLU 72 CO 0.04 -2.19 2.01 -0.07 -0.54 0.00 0.00 175.26 174.51 1du3 h LEU 73 N 12.97 0.00 -7.00 2.70 4.07 -0.36 -3.43 115.31 124.26 1du3 h LEU 73 Ca -0.06 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.90 1du3 h LEU 73 Cb 1.03 0.00 -0.22 0.00 1.08 0.00 0.00 40.66 42.55 1du3 h LEU 73 CO 1.35 0.18 0.18 -0.94 -1.08 0.00 0.00 178.44 178.13 1du3 s SER 74 N -6.63 -0.72 1.00 -0.43 1.04 -1.14 -4.98 113.70 101.83 1du3 s SER 74 Ca -0.03 1.32 -0.12 0.00 0.48 0.00 0.00 55.95 57.60 1du3 s SER 74 Cb 0.14 1.33 0.19 0.00 0.10 0.00 0.00 66.02 67.78 1du3 s SER 74 CO 0.65 -0.22 1.08 -2.16 0.98 0.00 0.00 173.24 173.57 1du3 s PRO 75 N 0.65 0.45 0.13 4.02 0.04 -1.26 -1.07 135.00 137.96 1du3 s PRO 75 Ca -0.02 0.69 -0.25 0.00 0.04 0.00 0.00 61.00 61.46 1du3 s PRO 75 Cb -0.05 -1.72 -0.07 0.00 0.04 0.00 0.00 34.50 32.69 1du3 s PRO 75 CO -0.05 -2.76 0.78 0.00 0.04 0.00 0.00 177.00 175.00 1du3 s THR 77 N -0.82 1.73 -1.76 0.00 -4.23 -0.31 -3.89 115.64 106.36 1du3 s THR 77 Ca 0.37 -2.16 0.02 0.00 -1.18 0.00 0.00 61.69 58.74 1du3 s THR 77 Cb -0.22 -2.39 0.05 0.00 1.34 0.00 0.00 72.50 71.27 1du3 s THR 77 CO 0.25 -0.35 0.72 0.35 -0.54 0.00 0.00 174.62 175.06 1du3 n THR 78 N -0.56 0.46 -0.04 3.99 -2.24 -1.26 -2.17 114.28 112.44 1du3 n THR 78 Ca -0.06 0.11 0.00 0.00 -2.27 0.00 0.00 64.05 61.84 1du3 n THR 78 Cb 0.63 -1.08 0.00 0.00 -2.10 0.00 0.00 70.33 67.77 1du3 n THR 78 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1du3 n THR 79 N -1.12 0.00 -3.89 4.28 -2.24 -1.26 -2.75 114.28 107.29 1du3 n THR 79 Ca 0.01 -0.25 -0.12 0.00 -2.27 0.00 0.00 64.05 61.43 1du3 n THR 79 Cb 0.01 1.04 -0.14 0.00 -2.10 0.00 0.00 70.33 69.15 1du3 n THR 79 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 1du3 s ARG 80 N -0.46 0.06 0.61 -0.78 3.00 -0.92 -3.74 118.95 116.71 1du3 s ARG 80 Ca 0.00 -0.10 -0.14 0.00 -1.00 0.00 0.00 55.73 54.48 1du3 s ARG 80 Cb 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 34.95 34.93 1du3 s ARG 80 CO 0.00 -0.01 1.05 1.21 0.00 0.00 0.00 175.30 177.55 1du3 s ASN 81 N -0.24 5.84 0.75 -2.12 2.47 -1.26 -1.16 114.94 119.22 1du3 s ASN 81 Ca -0.03 1.71 -0.16 0.00 0.42 0.00 0.00 52.86 54.81 1du3 s ASN 81 Cb -0.02 -2.52 -0.02 0.00 -1.45 0.00 0.00 41.25 37.24 1du3 s ASN 81 CO -0.00 -1.13 0.58 0.41 -3.72 0.00 0.00 177.10 173.24 1du3 n THR 82 N -2.26 1.70 -3.88 -5.21 -1.04 -1.26 -4.69 114.28 97.64 1du3 n THR 82 Ca 0.08 -0.37 -0.30 0.00 -2.04 0.00 0.00 64.05 61.42 1du3 n THR 82 Cb 0.53 -0.77 -0.15 0.00 -1.82 0.00 0.00 70.33 68.12 1du3 n THR 82 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1du3 s VAL 83 N -1.96 1.66 -0.39 12.58 1.01 -0.23 -4.86 120.40 128.21 1du3 s VAL 83 Ca 0.66 -2.04 -0.13 0.00 0.00 0.00 0.00 61.98 60.47 1du3 s VAL 83 Cb -0.33 -2.23 0.03 0.00 0.00 0.00 0.00 36.38 33.85 1du3 s VAL 83 CO 0.58 -0.66 0.25 0.00 0.00 0.00 0.00 175.10 175.27 1du3 s GLN 85 N 1.60 3.49 0.23 0.00 0.74 0.24 -4.83 119.66 121.12 1du3 s GLN 85 Ca 0.03 -0.46 -0.30 0.00 0.05 0.00 0.00 55.36 54.68 1du3 s GLN 85 Cb -0.19 -2.83 -0.09 0.00 1.10 0.00 0.00 33.01 31.00 1du3 s GLN 85 CO 0.08 0.37 1.20 0.00 -0.55 0.00 0.00 175.29 176.39 1du3 n GLU 87 N 1.97 -0.85 -1.76 0.00 1.02 -0.85 -4.68 120.64 115.49 1du3 n GLU 87 Ca 0.03 -0.22 -0.41 0.00 -0.02 0.00 0.00 57.16 56.53 1du3 n GLU 87 Cb 0.44 -1.74 -0.01 0.00 -0.02 0.00 0.00 31.44 30.11 1du3 n GLU 87 CO 0.00 0.00 0.00 -2.00 1.18 0.00 0.00 177.13 176.31 1du3 s GLU 88 N -3.45 4.10 0.00 3.49 2.12 -1.26 -2.12 118.70 121.58 1du3 s GLU 88 Ca 0.55 2.61 0.00 0.00 0.36 0.00 0.00 54.97 58.49 1du3 s GLU 88 Cb -0.16 -3.00 0.00 0.00 0.26 0.00 0.00 34.13 31.23 1du3 s GLU 88 CO 0.67 -0.62 0.00 0.41 -0.54 0.00 0.00 175.26 175.18 1du3 n GLY 89 N 1.58 1.19 3.52 -1.50 0.00 -1.26 -5.05 105.19 103.67 1du3 n GLY 89 Ca 0.06 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.83 1du3 n GLY 89 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1du3 s THR 90 N -2.39 1.84 0.14 2.61 -4.23 -0.90 -0.74 115.64 111.97 1du3 s THR 90 Ca 0.00 -2.09 -0.21 0.00 -1.18 0.00 0.00 61.69 58.21 1du3 s THR 90 Cb 0.00 -2.72 0.06 0.00 1.34 0.00 0.00 72.50 71.17 1du3 s THR 90 CO 0.00 -0.13 0.53 0.72 -0.54 0.00 0.00 174.62 175.20 1du3 s PHE 91 N -2.86 -0.43 -0.16 3.99 -0.71 0.11 -4.07 117.98 113.85 1du3 s PHE 91 Ca 0.33 0.20 -0.01 0.00 -1.04 0.00 0.00 56.93 56.42 1du3 s PHE 91 Cb 0.06 0.45 0.04 0.00 -1.21 0.00 0.00 43.02 42.36 1du3 s PHE 91 CO 0.16 -0.79 -0.04 1.03 -1.34 0.00 0.00 175.22 174.24 1du3 s ARG 92 N -3.66 1.26 0.51 1.99 0.52 -1.24 -0.86 118.95 117.48 1du3 s ARG 92 Ca 0.01 -0.47 -0.03 0.00 -0.52 0.00 0.00 55.73 54.73 1du3 s ARG 92 Cb -0.00 -1.95 0.11 0.00 0.52 0.00 0.00 34.95 33.62 1du3 s ARG 92 CO -0.12 -0.46 0.70 -1.91 0.02 0.00 0.00 175.30 173.54 1du3 n GLU 93 N 4.91 -0.10 0.17 3.54 2.13 -1.22 -4.53 120.64 125.55 1du3 n GLU 93 Ca -0.11 -1.66 0.03 0.00 0.66 0.00 0.00 57.16 56.08 1du3 n GLU 93 Cb 0.48 -0.54 0.28 0.00 0.27 0.00 0.00 31.44 31.92 1du3 n GLU 93 CO 0.00 0.00 0.00 1.05 -0.41 0.00 0.00 177.13 177.77 1du3 h GLU 94 N 0.00 0.00 -0.52 5.31 4.11 -2.01 -2.80 114.58 118.67 1du3 h GLU 94 Ca -0.23 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.20 1du3 h GLU 94 Cb 0.79 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.04 1du3 h GLU 94 CO 0.22 0.46 0.00 -0.25 0.07 0.00 0.00 179.01 179.52 1du3 n ASP 95 N -3.66 2.83 -2.94 3.06 8.00 -1.26 -4.48 116.55 118.10 1du3 n ASP 95 Ca -0.01 -2.00 -0.14 0.00 0.71 0.00 0.00 54.79 53.36 1du3 n ASP 95 Cb 0.54 -0.35 0.03 0.00 -0.02 0.00 0.00 41.12 41.32 1du3 n ASP 95 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1du3 n SER 96 N 1.05 -1.08 -0.87 -2.24 3.41 -1.06 -4.97 113.62 107.86 1du3 n SER 96 Ca 0.18 -3.30 0.08 0.00 -0.26 0.00 0.00 58.87 55.56 1du3 n SER 96 Cb 0.45 0.78 0.21 0.00 -0.26 0.00 0.00 64.21 65.39 1du3 n SER 96 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1du3 n PRO 97 N 0.64 2.09 -0.07 4.33 -0.04 -1.23 -3.41 135.00 137.30 1du3 n PRO 97 Ca 0.14 -1.69 -0.04 0.00 -0.04 0.00 0.00 63.50 61.88 1du3 n PRO 97 Cb 0.66 -1.37 -0.14 0.00 -0.04 0.00 0.00 33.50 32.61 1du3 n PRO 97 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1du3 n GLU 98 N 0.87 0.97 -3.70 0.54 -0.58 -1.26 -4.97 120.64 112.52 1du3 n GLU 98 Ca 0.16 -0.05 -0.12 0.00 -0.42 0.00 0.00 57.16 56.72 1du3 n GLU 98 Cb 0.40 -1.45 -0.13 0.00 -0.57 0.00 0.00 31.44 29.69 1du3 n GLU 98 CO 0.00 0.00 0.00 1.41 -0.48 0.00 0.00 177.13 178.06 1du3 s MET 99 N -2.66 0.22 0.31 3.49 1.75 -1.26 -5.12 119.30 116.03 1du3 s MET 99 Ca -0.08 0.66 -0.29 0.00 -1.25 0.00 0.00 55.69 54.72 1du3 s MET 99 Cb 0.07 -0.06 -0.11 0.00 2.84 0.00 0.00 34.83 37.57 1du3 s MET 99 CO 0.74 -0.20 1.50 0.00 -0.65 0.00 0.00 175.02 176.41 1du3 s ARG 101 N -0.99 2.15 0.43 0.00 0.52 -0.04 -4.75 118.95 116.27 1du3 s ARG 101 Ca 0.58 -0.93 -0.25 0.00 -0.52 0.00 0.00 55.73 54.61 1du3 s ARG 101 Cb -0.45 -2.21 -0.08 0.00 0.52 0.00 0.00 34.95 32.72 1du3 s ARG 101 CO 0.51 0.55 1.29 -1.59 0.02 0.00 0.00 175.30 176.08 1du3 s LYS 102 N -1.29 3.86 1.04 3.54 -2.85 -1.26 0.04 119.74 122.82 1du3 s LYS 102 Ca 0.14 2.11 -0.18 0.00 -1.00 0.00 0.00 55.97 57.04 1du3 s LYS 102 Cb -0.10 -2.66 0.25 0.00 -2.06 0.00 0.00 37.83 33.25 1du3 s LYS 102 CO 0.04 -0.56 1.23 0.00 0.10 0.00 0.00 175.35 176.16 1du3 s ARG 104 N -5.71 3.45 0.02 0.00 0.52 -1.26 -5.00 118.95 110.97 1du3 s ARG 104 Ca 0.72 -0.50 0.25 0.00 -0.52 0.00 0.00 55.73 55.68 1du3 s ARG 104 Cb -0.04 -2.98 0.48 0.00 0.52 0.00 0.00 34.95 32.94 1du3 s ARG 104 CO 0.52 0.54 1.39 0.25 0.02 0.00 0.00 175.30 178.03 1du3 n THR 105 N -0.25 0.06 -3.61 0.02 -2.24 -1.26 -4.79 114.28 102.21 1du3 n THR 105 Ca -0.06 -0.05 -0.05 0.00 -2.27 0.00 0.00 64.05 61.62 1du3 n THR 105 Cb 0.53 0.18 -0.02 0.00 -2.10 0.00 0.00 70.33 68.92 1du3 n THR 105 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1du3 s GLY 106 N -3.13 -0.36 0.49 3.38 0.00 -1.26 -5.17 107.32 101.27 1du3 s GLY 106 Ca 0.10 0.74 0.01 0.00 0.00 0.00 0.00 44.72 45.58 1du3 s GLY 106 CO 0.70 0.22 0.70 0.00 0.00 0.00 0.00 173.10 174.73 1du3 n PRO 108 N -2.17 2.37 -0.44 0.00 -0.02 -1.26 -4.76 135.00 128.72 1du3 n PRO 108 Ca 0.05 0.84 -0.17 0.00 -2.02 0.00 0.00 63.50 62.19 1du3 n PRO 108 Cb 0.59 -2.58 -0.02 0.00 -0.02 0.00 0.00 33.50 31.46 1du3 n PRO 108 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 1du3 n ARG 109 N 0.17 0.00 -1.81 -0.52 0.63 -1.26 0.11 116.66 113.99 1du3 n ARG 109 Ca 0.04 0.00 -0.17 0.00 -0.92 0.00 0.00 57.85 56.80 1du3 n ARG 109 Cb 0.40 -0.44 -0.05 0.00 0.45 0.00 0.00 32.46 32.81 1du3 n ARG 109 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1du3 n GLY 110 N 0.47 0.89 3.76 5.14 0.00 -1.26 -4.98 105.19 109.21 1du3 n GLY 110 Ca 0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.76 1du3 n GLY 110 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1du3 s MET 111 N -3.98 2.96 -0.20 1.61 -1.94 0.12 -4.21 119.30 113.66 1du3 s MET 111 Ca 0.00 -0.56 -0.11 0.00 -1.71 0.00 0.00 55.69 53.30 1du3 s MET 111 Cb 0.00 -2.79 -0.05 0.00 2.01 0.00 0.00 34.83 34.00 1du3 s MET 111 CO 0.00 0.62 0.20 0.54 -0.01 0.00 0.00 175.02 176.37 1du3 s VAL 112 N -1.23 5.36 0.02 -6.03 0.11 0.37 -4.79 120.40 114.22 1du3 s VAL 112 Ca 0.24 0.31 -0.30 0.00 -2.93 0.00 0.00 61.98 59.30 1du3 s VAL 112 Cb -0.12 -3.53 -0.04 0.00 -1.53 0.00 0.00 36.38 31.15 1du3 s VAL 112 CO 0.15 0.40 1.10 -0.75 -3.33 0.00 0.00 175.10 172.67 1du3 s LYS 113 N 0.58 4.47 0.00 1.54 2.20 -1.26 -0.84 119.74 126.44 1du3 s LYS 113 Ca 0.11 1.60 0.00 0.00 -0.36 0.00 0.00 55.97 57.32 1du3 s LYS 113 Cb -0.12 -3.42 0.00 0.00 -1.51 0.00 0.00 37.83 32.77 1du3 s LYS 113 CO 0.01 -0.20 0.64 1.33 -0.36 0.00 0.00 175.35 176.78 1du3 n VAL 114 N 4.02 0.40 -4.00 4.02 0.24 -1.12 -4.93 118.33 116.96 1du3 n VAL 114 Ca 0.08 -0.57 -0.21 0.00 -2.04 0.00 0.00 64.34 61.60 1du3 n VAL 114 Cb 0.48 0.92 -0.17 0.00 -1.47 0.00 0.00 33.84 33.60 1du3 n VAL 114 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1du3 s GLY 115 N -0.40 0.45 -0.06 7.63 0.00 -1.20 -4.85 107.32 108.89 1du3 s GLY 115 Ca 0.00 -0.08 -0.17 0.00 0.00 0.00 0.00 44.72 44.47 1du3 s GLY 115 CO 0.00 0.70 0.47 0.99 0.00 0.00 0.00 173.10 175.26 1du3 s ASP 116 N 1.31 6.77 0.24 1.64 1.11 -1.26 -1.66 116.67 124.81 1du3 s ASP 116 Ca -0.05 0.91 -0.31 0.00 0.18 0.00 0.00 52.55 53.28 1du3 s ASP 116 Cb -0.13 -2.29 -0.11 0.00 1.07 0.00 0.00 42.92 41.46 1du3 s ASP 116 CO -0.02 0.12 1.59 0.00 1.18 0.00 0.00 175.17 178.04 1du3 s THR 118 N 0.50 0.30 -1.06 0.00 -4.23 -0.71 -4.90 115.64 105.54 1du3 s THR 118 Ca 0.67 -1.91 0.00 0.00 -1.18 0.00 0.00 61.69 59.27 1du3 s THR 118 Cb -0.46 -1.93 0.00 0.00 1.34 0.00 0.00 72.50 71.45 1du3 s THR 118 CO 0.40 -0.61 0.16 -0.81 -0.54 0.00 0.00 174.62 173.22 1du3 n PRO 119 N -0.08 0.30 0.00 3.99 -0.04 -1.26 -0.85 135.00 137.06 1du3 n PRO 119 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1du3 n PRO 119 Cb 0.63 -1.14 0.00 0.00 -0.04 0.00 0.00 33.50 32.95 1du3 n PRO 119 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1du3 n TRP 120 N 0.30 0.00 -3.50 0.54 8.01 -1.26 -3.73 117.44 117.80 1du3 n TRP 120 Ca 0.00 0.00 -0.10 0.00 -1.31 0.00 0.00 57.50 56.09 1du3 n TRP 120 Cb 0.07 0.00 -0.03 0.00 -2.01 0.00 0.00 31.31 29.34 1du3 n TRP 120 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.69 177.13 1du3 s SER 121 N -0.05 -0.43 0.65 -0.99 0.15 -0.03 -4.58 113.70 108.41 1du3 s SER 121 Ca 0.00 0.10 -0.04 0.00 0.70 0.00 0.00 55.95 56.71 1du3 s SER 121 Cb 0.00 0.43 0.05 0.00 -1.71 0.00 0.00 66.02 64.79 1du3 s SER 121 CO 0.00 -0.66 0.93 -0.62 1.20 0.00 0.00 173.24 174.09 1du3 s ASP 122 N -2.27 5.03 0.69 5.45 2.15 -1.26 -1.74 116.67 124.72 1du3 s ASP 122 Ca 0.02 0.34 -0.16 0.00 0.43 0.00 0.00 52.55 53.18 1du3 s ASP 122 Cb -0.01 -1.10 0.02 0.00 -0.30 0.00 0.00 42.92 41.53 1du3 s ASP 122 CO -0.07 -1.40 1.20 0.27 -0.17 0.00 0.00 175.17 174.99 1du3 s ILE 123 N -3.07 2.48 0.14 4.11 -4.36 -1.26 -4.54 121.20 114.70 1du3 s ILE 123 Ca 0.59 0.25 0.03 0.00 -0.26 0.00 0.00 60.65 61.26 1du3 s ILE 123 Cb -0.11 -2.87 -0.04 0.00 1.25 0.00 0.00 42.46 40.70 1du3 s ILE 123 CO 0.43 -0.11 0.20 -0.70 0.24 0.00 0.00 174.94 175.00 1du3 s GLU 124 N -3.80 3.17 -0.16 0.37 2.12 -0.67 -4.92 118.70 114.82 1du3 s GLU 124 Ca 0.74 -0.71 -0.07 0.00 0.36 0.00 0.00 54.97 55.30 1du3 s GLU 124 Cb -0.29 -2.82 0.07 0.00 0.26 0.00 0.00 34.13 31.35 1du3 s GLU 124 CO 0.42 0.52 0.35 0.00 -0.54 0.00 0.00 175.26 176.00 1du3 s VAL 126 N 2.12 1.84 -0.05 0.00 0.11 -0.02 -4.95 120.40 119.45 1du3 s VAL 126 Ca -0.03 -1.80 -0.24 0.00 -2.93 0.00 0.00 61.98 56.97 1du3 s VAL 126 Cb -0.11 -2.64 -0.04 0.00 -1.53 0.00 0.00 36.38 32.07 1du3 s VAL 126 CO -0.11 0.00 0.74 -1.00 -3.33 0.00 0.00 175.10 171.41 1du3 s HIS 127 N -2.72 3.60 -2.00 1.54 3.76 -1.26 -0.48 115.29 117.73 1du3 s HIS 127 Ca 0.29 1.33 0.29 0.00 -0.15 0.00 0.00 55.06 56.82 1du3 s HIS 127 Cb 0.03 -2.85 1.73 0.00 1.11 0.00 0.00 32.58 32.61 1du3 s HIS 127 CO 0.16 0.08 2.07 1.17 -0.85 0.00 0.00 174.74 177.38