#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x1a s PRO 16 N 0.00 3.01 -0.04 1.61 0.04 -1.26 -5.10 135.00 133.27 2x1a s PRO 16 Ca 0.00 0.53 -0.02 0.00 0.04 0.00 0.00 61.00 61.56 2x1a s PRO 16 Cb 0.00 -2.03 0.03 0.00 0.04 0.00 0.00 34.50 32.54 2x1a s PRO 16 CO 0.00 -0.94 0.09 0.45 0.04 0.00 0.00 177.00 176.63 2x1a s SER 17 N -4.31 -0.03 0.00 6.66 0.15 -1.26 -5.00 113.70 109.91 2x1a s SER 17 Ca 0.57 0.17 0.29 0.00 0.70 0.00 0.00 55.95 57.68 2x1a s SER 17 Cb -0.11 0.08 1.21 0.00 -1.71 0.00 0.00 66.02 65.49 2x1a s SER 17 CO 0.52 -0.12 1.84 0.54 1.20 0.00 0.00 173.24 177.23 2x1a n ARG 18 N 3.97 0.80 -4.34 5.44 1.74 -1.26 -4.75 116.66 118.27 2x1a n ARG 18 Ca -0.24 -0.30 -0.34 0.00 -0.77 0.00 0.00 57.85 56.19 2x1a n ARG 18 Cb 0.53 -1.49 -0.11 0.00 -1.02 0.00 0.00 32.46 30.37 2x1a n ARG 18 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2x1a s VAL 19 N -2.41 4.18 0.22 1.55 1.01 -1.26 -1.09 120.40 122.61 2x1a s VAL 19 Ca 0.30 -0.27 0.11 0.00 0.00 0.00 0.00 61.98 62.13 2x1a s VAL 19 Cb 0.20 -2.81 -0.05 0.00 0.00 0.00 0.00 36.38 33.73 2x1a s VAL 19 CO 0.46 0.54 -0.21 0.68 0.00 0.00 0.00 175.10 176.56 2x1a s VAL 20 N -0.18 2.46 -0.09 2.92 -7.23 -0.08 -0.95 120.40 117.25 2x1a s VAL 20 Ca 0.05 -2.13 -0.12 0.00 -1.81 0.00 0.00 61.98 57.96 2x1a s VAL 20 Cb -0.13 -2.22 -0.05 0.00 0.56 0.00 0.00 36.38 34.54 2x1a s VAL 20 CO 0.02 -0.21 0.29 -0.47 -0.31 0.00 0.00 175.10 174.42 2x1a s TYR 21 N -1.96 3.59 -0.18 2.82 6.14 0.13 -1.68 117.35 126.21 2x1a s TYR 21 Ca 0.24 0.72 0.00 0.00 0.64 0.00 0.00 57.07 58.67 2x1a s TYR 21 Cb -0.07 -2.22 0.04 0.00 0.42 0.00 0.00 41.96 40.14 2x1a s TYR 21 CO 0.12 0.51 -0.07 -1.17 0.64 0.00 0.00 175.55 175.58 2x1a s LEU 22 N -0.47 1.87 0.43 6.97 2.96 -0.29 -2.20 118.68 127.96 2x1a s LEU 22 Ca 0.19 -0.75 0.03 0.00 -0.22 0.00 0.00 54.13 53.37 2x1a s LEU 22 Cb -0.14 -1.04 -0.02 0.00 0.50 0.00 0.00 46.19 45.49 2x1a s LEU 22 CO 0.07 -0.17 0.10 -0.83 -1.32 0.00 0.00 176.35 174.20 2x1a s GLY 23 N 1.54 2.68 -1.75 7.98 0.00 0.12 -0.98 107.32 116.90 2x1a s GLY 23 Ca -0.00 -1.10 0.00 0.00 0.00 0.00 0.00 44.72 43.61 2x1a s GLY 23 CO -0.08 -1.91 0.00 -1.26 0.00 0.00 0.00 173.10 169.85 2x1a n SER 24 N -1.27 -5.66 -4.71 1.64 2.88 -1.11 -1.56 113.62 103.83 2x1a n SER 24 Ca -0.09 0.04 -0.42 0.00 -1.33 0.00 0.00 58.87 57.08 2x1a n SER 24 Cb 0.65 -4.71 -0.03 0.00 -0.75 0.00 0.00 64.21 59.37 2x1a n SER 24 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2x1a s ILE 25 N -2.96 4.33 0.15 2.46 1.01 -0.53 -4.55 121.20 121.10 2x1a s ILE 25 Ca 0.00 1.71 -0.34 0.00 0.00 0.00 0.00 60.65 62.02 2x1a s ILE 25 Cb 0.00 -4.09 -0.16 0.00 0.01 0.00 0.00 42.46 38.22 2x1a s ILE 25 CO 0.00 0.15 1.26 -2.65 0.00 0.00 0.00 174.94 173.70 2x1a n PRO 26 N 3.74 1.28 0.21 2.79 -0.02 -1.26 -4.43 135.00 137.31 2x1a n PRO 26 Ca 0.07 0.46 0.15 0.00 -2.02 0.00 0.00 63.50 62.16 2x1a n PRO 26 Cb 0.48 -2.03 0.78 0.00 -0.02 0.00 0.00 33.50 32.72 2x1a n PRO 26 CO 0.00 0.00 0.00 1.88 1.98 0.00 0.00 175.50 179.36 2x1a h TYR 27 N 3.92 0.00 0.00 6.00 0.05 -1.93 -1.48 116.97 123.53 2x1a h TYR 27 Ca -0.45 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.33 2x1a h TYR 27 Cb 1.33 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.07 2x1a h TYR 27 CO 0.56 0.00 0.00 -0.40 -1.05 0.00 0.00 178.16 177.27 2x1a n ASP 28 N -4.09 0.00 -4.72 3.88 5.75 -1.26 -4.62 116.55 111.50 2x1a n ASP 28 Ca 0.00 0.19 -0.42 0.00 -0.01 0.00 0.00 54.79 54.56 2x1a n ASP 28 Cb 0.24 -0.39 -0.03 0.00 -1.03 0.00 0.00 41.12 39.91 2x1a n ASP 28 CO 0.00 0.00 0.00 -1.10 -0.11 0.00 0.00 177.20 175.99 2x1a s GLN 29 N -2.79 4.33 0.59 0.11 -1.52 -0.56 -5.01 119.66 114.81 2x1a s GLN 29 Ca 0.20 2.06 -0.02 0.00 -1.95 0.00 0.00 55.36 55.65 2x1a s GLN 29 Cb 0.19 -3.25 0.03 0.00 -0.22 0.00 0.00 33.01 29.76 2x1a s GLN 29 CO 0.48 -0.42 0.85 0.95 -0.25 0.00 0.00 175.29 176.90 2x1a s THR 30 N 1.03 2.91 0.16 -0.19 -4.23 -1.26 -4.94 115.64 109.12 2x1a s THR 30 Ca 0.64 -0.41 -0.14 0.00 -1.18 0.00 0.00 61.69 60.60 2x1a s THR 30 Cb -0.37 -3.15 0.05 0.00 1.34 0.00 0.00 72.50 70.37 2x1a s THR 30 CO 0.31 -0.13 1.75 -0.08 -0.54 0.00 0.00 174.62 175.93 2x1a h GLU 31 N -0.13 0.74 -0.37 3.99 4.81 -1.99 -1.22 114.58 120.41 2x1a h GLU 31 Ca -0.44 -0.10 0.03 0.00 -0.13 0.00 0.00 59.36 58.72 2x1a h GLU 31 Cb 1.29 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 30.50 2x1a h GLU 31 CO 0.57 0.61 0.17 0.93 -0.73 0.00 0.00 179.01 180.56 2x1a h GLU 32 N 0.69 0.35 -0.52 1.92 5.08 -1.99 -0.52 114.58 119.58 2x1a h GLU 32 Ca 0.18 -0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.56 2x1a h GLU 32 Cb 0.11 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.24 2x1a h GLU 32 CO -0.02 0.23 0.28 1.96 -1.00 0.00 0.00 179.01 180.46 2x1a h GLN 33 N 0.36 0.53 -0.14 2.33 4.20 -1.87 -1.57 115.11 118.95 2x1a h GLN 33 Ca 0.16 -0.03 -0.18 0.00 0.06 0.00 0.00 58.65 58.66 2x1a h GLN 33 Cb 0.09 -0.12 -0.00 0.00 0.30 0.00 0.00 27.48 27.74 2x1a h GLN 33 CO -0.12 0.35 -0.65 0.82 -0.67 0.00 0.00 178.83 178.56 2x1a h ILE 34 N 0.55 1.34 -0.44 2.54 1.08 -1.00 -2.10 117.51 119.49 2x1a h ILE 34 Ca 0.22 -1.96 0.05 0.00 -0.39 0.00 0.00 64.86 62.79 2x1a h ILE 34 Cb 0.10 1.93 -0.05 0.00 -3.07 0.00 0.00 36.82 35.74 2x1a h ILE 34 CO -0.14 0.60 0.16 0.25 -0.69 0.00 0.00 178.15 178.33 2x1a h LEU 35 N 0.37 0.17 -0.22 1.44 5.85 -0.96 -1.81 115.31 120.15 2x1a h LEU 35 Ca -0.01 0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.76 2x1a h LEU 35 Cb 1.21 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.25 2x1a h LEU 35 CO 0.12 0.13 0.13 0.44 -0.34 0.00 0.00 178.44 178.92 2x1a h ASP 36 N 0.33 0.22 0.07 1.25 3.32 -1.06 0.13 116.42 120.68 2x1a h ASP 36 Ca 0.20 -0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.26 2x1a h ASP 36 Cb 0.19 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 2x1a h ASP 36 CO -0.20 0.16 -0.14 0.25 -1.72 0.00 0.00 179.24 177.59 2x1a h LEU 37 N 0.28 -0.38 -0.97 1.55 5.85 -1.24 -1.59 115.31 118.79 2x1a h LEU 37 Ca 0.08 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.79 2x1a h LEU 37 Cb -0.01 0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 2x1a h LEU 37 CO -0.03 -0.20 0.10 0.00 -0.34 0.00 0.00 178.44 177.96 2x1a h SER 39 N 0.81 0.00 -0.64 0.00 0.02 -0.42 -2.26 113.55 111.06 2x1a h SER 39 Ca 0.17 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 61.07 2x1a h SER 39 Cb 0.34 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.85 2x1a h SER 39 CO 0.00 0.12 0.23 -1.13 -1.14 0.00 0.00 176.83 174.91 2x1a h ASN 40 N 0.00 0.93 -0.09 3.07 -0.73 -0.74 -3.16 115.58 114.86 2x1a h ASN 40 Ca -0.00 -0.15 -0.05 0.00 1.87 0.00 0.00 56.30 57.97 2x1a h ASN 40 Cb 0.21 -0.24 -0.00 0.00 0.27 0.00 0.00 38.32 38.56 2x1a h ASN 40 CO 0.02 0.85 -0.12 0.58 -0.37 0.00 0.00 177.43 178.39 2x1a h VAL 41 N 0.97 1.38 -2.05 2.57 2.07 -1.43 -3.49 116.25 116.28 2x1a h VAL 41 Ca 0.22 -1.35 0.29 0.00 0.82 0.00 0.00 66.70 66.68 2x1a h VAL 41 Cb 0.24 2.07 -0.07 0.00 -1.52 0.00 0.00 31.29 32.01 2x1a h VAL 41 CO -0.01 0.38 0.78 -0.83 0.02 0.00 0.00 177.57 177.91 2x1a s GLY 42 N -3.43 -0.15 -0.06 2.17 0.00 -0.97 -4.91 107.32 99.98 2x1a s GLY 42 Ca -0.15 0.13 -0.30 0.00 0.00 0.00 0.00 44.72 44.40 2x1a s GLY 42 CO 0.73 3.04 1.72 2.56 0.00 0.00 0.00 173.10 181.14 2x1a s PRO 43 N -2.24 4.11 -0.16 2.90 0.04 -1.26 -4.13 135.00 134.25 2x1a s PRO 43 Ca 0.22 2.21 -0.15 0.00 0.04 0.00 0.00 61.00 63.32 2x1a s PRO 43 Cb 0.00 -4.03 -0.04 0.00 0.04 0.00 0.00 34.50 30.47 2x1a s PRO 43 CO 0.00 -0.94 0.34 0.08 0.04 0.00 0.00 177.00 176.52 2x1a s VAL 44 N 4.34 5.27 -0.16 -0.36 1.01 -1.26 -0.96 120.40 128.28 2x1a s VAL 44 Ca 0.76 0.64 -0.18 0.00 0.00 0.00 0.00 61.98 63.21 2x1a s VAL 44 Cb -0.34 -3.68 -0.23 0.00 0.00 0.00 0.00 36.38 32.13 2x1a s VAL 44 CO 0.32 0.35 0.37 0.40 0.00 0.00 0.00 175.10 176.54 2x1a h ILE 45 N 4.77 0.95 -2.92 2.22 1.08 -0.80 -3.46 117.51 119.34 2x1a h ILE 45 Ca -0.40 -2.28 -0.14 0.00 -0.39 0.00 0.00 64.86 61.65 2x1a h ILE 45 Cb 1.17 2.49 -0.25 0.00 -3.07 0.00 0.00 36.82 37.16 2x1a h ILE 45 CO 0.75 0.55 -0.32 0.21 -0.69 0.00 0.00 178.15 178.64 2x1a s ASN 46 N -6.90 -0.35 -0.19 1.72 2.47 -1.01 -5.01 114.94 105.68 2x1a s ASN 46 Ca -0.24 0.67 0.00 0.00 0.42 0.00 0.00 52.86 53.71 2x1a s ASN 46 Cb 0.05 0.68 0.01 0.00 -1.45 0.00 0.00 41.25 40.55 2x1a s ASN 46 CO 0.68 -0.12 -0.17 -0.22 -3.72 0.00 0.00 177.10 173.55 2x1a s LEU 47 N 0.18 2.28 -0.50 3.21 1.98 -1.26 -0.51 118.68 124.05 2x1a s LEU 47 Ca -0.00 -0.60 -0.05 0.00 -2.89 0.00 0.00 54.13 50.59 2x1a s LEU 47 Cb -0.02 -1.53 0.13 0.00 0.66 0.00 0.00 46.19 45.43 2x1a s LEU 47 CO 0.00 -0.00 0.33 -0.75 -1.89 0.00 0.00 176.35 174.04 2x1a s LYS 48 N 1.32 2.34 0.01 1.98 2.20 0.15 -4.98 119.74 122.76 2x1a s LYS 48 Ca 0.05 -2.04 -0.20 0.00 -0.36 0.00 0.00 55.97 53.42 2x1a s LYS 48 Cb -0.13 -3.74 -0.06 0.00 -1.51 0.00 0.00 37.83 32.39 2x1a s LYS 48 CO -0.11 -1.14 0.57 1.41 -0.36 0.00 0.00 175.35 175.72 2x1a s MET 49 N 0.80 4.26 -0.02 4.03 -2.45 -1.26 -0.32 119.30 124.34 2x1a s MET 49 Ca 0.11 0.69 -0.15 0.00 -1.25 0.00 0.00 55.69 55.09 2x1a s MET 49 Cb -0.22 -3.31 -0.06 0.00 1.25 0.00 0.00 34.83 32.49 2x1a s MET 49 CO -0.03 0.45 0.40 -1.64 1.05 0.00 0.00 175.02 175.25 2x1a s MET 50 N -0.46 3.94 0.09 4.11 1.00 -0.74 -5.00 119.30 122.23 2x1a s MET 50 Ca 0.30 0.39 0.04 0.00 0.00 0.00 0.00 55.69 56.41 2x1a s MET 50 Cb -0.18 -3.24 -0.03 0.00 0.00 0.00 0.00 34.83 31.37 2x1a s MET 50 CO 0.17 0.65 -0.10 -0.06 0.00 0.00 0.00 175.02 175.67 2x1a s PHE 51 N -0.92 1.05 -0.36 -0.03 0.08 -1.26 -1.00 117.98 115.54 2x1a s PHE 51 Ca 0.23 -0.63 -0.26 0.00 0.12 0.00 0.00 56.93 56.39 2x1a s PHE 51 Cb -0.16 -0.58 0.01 0.00 -0.57 0.00 0.00 43.02 41.72 2x1a s PHE 51 CO 0.13 -0.00 0.94 0.34 -0.10 0.00 0.00 175.22 176.52 2x1a s ASP 52 N -2.34 6.71 0.39 1.36 2.15 0.12 -4.82 116.67 120.23 2x1a s ASP 52 Ca 0.04 0.65 0.17 0.00 0.43 0.00 0.00 52.55 53.84 2x1a s ASP 52 Cb -0.04 -2.47 0.78 0.00 -0.30 0.00 0.00 42.92 40.89 2x1a s ASP 52 CO 0.00 -0.85 1.80 1.55 -0.17 0.00 0.00 175.17 177.51 2x1a h PRO 53 N 8.41 0.00 -0.37 4.34 0.13 -1.95 0.33 132.00 142.90 2x1a h PRO 53 Ca -0.23 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.77 2x1a h PRO 53 Cb 1.08 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.20 2x1a h PRO 53 CO 0.98 0.36 -0.30 1.96 -0.23 0.00 0.00 178.00 180.77 2x1a h GLN 54 N 0.00 0.85 0.00 0.86 4.20 -1.97 -3.31 115.11 115.74 2x1a h GLN 54 Ca -0.00 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 58.28 2x1a h GLN 54 Cb 0.76 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.54 2x1a h GLN 54 CO 0.05 1.07 -1.93 0.25 -0.67 0.00 0.00 178.83 177.59 2x1a n THR 55 N -4.16 0.03 -1.00 -0.54 -2.24 -1.19 -4.99 114.28 100.19 2x1a n THR 55 Ca -0.02 -0.49 -0.00 0.00 -2.27 0.00 0.00 64.05 61.26 2x1a n THR 55 Cb 0.49 0.00 -0.00 0.00 -2.10 0.00 0.00 70.33 68.72 2x1a n THR 55 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2x1a n GLY 56 N 1.26 0.47 3.85 3.38 0.00 0.12 -5.02 105.19 109.25 2x1a n GLY 56 Ca -0.04 -0.11 -0.35 0.00 0.00 0.00 0.00 46.02 45.53 2x1a n GLY 56 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2x1a s ARG 57 N -0.32 3.99 0.34 1.61 0.52 -1.15 -4.78 118.95 119.16 2x1a s ARG 57 Ca 0.00 0.52 -0.29 0.00 -0.52 0.00 0.00 55.73 55.44 2x1a s ARG 57 Cb 0.00 -2.83 -0.11 0.00 0.52 0.00 0.00 34.95 32.53 2x1a s ARG 57 CO 0.00 0.41 1.50 0.45 0.02 0.00 0.00 175.30 177.68 2x1a s SER 58 N -1.88 6.41 0.00 0.23 0.15 -1.26 0.15 113.70 117.50 2x1a s SER 58 Ca 0.42 2.96 0.29 0.00 0.70 0.00 0.00 55.95 60.31 2x1a s SER 58 Cb -0.14 -2.65 1.23 0.00 -1.71 0.00 0.00 66.02 62.74 2x1a s SER 58 CO 0.20 -0.84 1.85 0.29 1.20 0.00 0.00 173.24 175.93 2x1a n LYS 59 N 1.14 0.96 -1.64 5.44 4.76 -0.17 -4.76 118.16 123.88 2x1a n LYS 59 Ca 0.03 -0.39 -0.02 0.00 -2.87 0.00 0.00 58.31 55.06 2x1a n LYS 59 Cb 0.39 -1.49 -0.00 0.00 -1.84 0.00 0.00 35.03 32.08 2x1a n LYS 59 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2x1a n GLY 60 N 1.22 0.39 3.40 0.72 0.00 -1.26 -4.95 105.19 104.71 2x1a n GLY 60 Ca 0.16 -0.87 -0.10 0.00 0.00 0.00 0.00 46.02 45.21 2x1a n GLY 60 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2x1a s TYR 61 N -2.10 -0.20 0.14 1.61 -0.85 -1.26 -1.45 117.35 113.24 2x1a s TYR 61 Ca 0.00 -0.11 -0.14 0.00 -0.52 0.00 0.00 57.07 56.29 2x1a s TYR 61 Cb 0.00 0.33 0.02 0.00 0.38 0.00 0.00 41.96 42.70 2x1a s TYR 61 CO 0.00 -0.79 0.38 0.00 -1.52 0.00 0.00 175.55 173.62 2x1a s ALA 62 N -3.83 -0.70 -0.10 9.51 0.00 -0.16 -1.80 121.76 124.69 2x1a s ALA 62 Ca 0.05 -0.28 0.04 0.00 0.00 0.00 0.00 51.96 51.77 2x1a s ALA 62 Cb 0.01 0.72 -0.00 0.00 0.00 0.00 0.00 23.12 23.85 2x1a s ALA 62 CO -0.09 -0.66 -0.24 -0.06 0.00 0.00 0.00 175.76 174.72 2x1a s PHE 63 N -3.85 2.56 -0.14 0.00 0.08 0.56 -1.14 117.98 116.06 2x1a s PHE 63 Ca 0.07 -1.01 0.02 0.00 0.12 0.00 0.00 56.93 56.12 2x1a s PHE 63 Cb 0.02 -1.71 0.01 0.00 -0.57 0.00 0.00 43.02 40.78 2x1a s PHE 63 CO -0.08 -0.40 -0.18 0.42 -0.10 0.00 0.00 175.22 174.88 2x1a s ILE 64 N 0.30 1.81 -0.25 0.64 1.09 -0.67 0.30 121.20 124.42 2x1a s ILE 64 Ca -0.18 -0.81 -0.14 0.00 -1.10 0.00 0.00 60.65 58.42 2x1a s ILE 64 Cb -0.18 -1.63 -0.04 0.00 -1.06 0.00 0.00 42.46 39.55 2x1a s ILE 64 CO 0.08 0.50 0.34 -0.70 -0.10 0.00 0.00 174.94 175.06 2x1a s GLU 65 N 1.04 4.06 0.35 2.79 2.12 0.33 -0.90 118.70 128.49 2x1a s GLU 65 Ca -0.03 0.02 0.07 0.00 0.36 0.00 0.00 54.97 55.38 2x1a s GLU 65 Cb -0.15 -3.61 -0.01 0.00 0.26 0.00 0.00 34.13 30.63 2x1a s GLU 65 CO -0.05 -0.16 0.49 -0.06 -0.54 0.00 0.00 175.26 174.94 2x1a s PHE 66 N 1.70 3.06 0.33 5.30 0.08 -0.25 -0.13 117.98 128.06 2x1a s PHE 66 Ca 0.14 -0.25 0.06 0.00 0.12 0.00 0.00 56.93 57.00 2x1a s PHE 66 Cb -0.15 -2.06 0.57 0.00 -0.57 0.00 0.00 43.02 40.80 2x1a s PHE 66 CO 0.09 -0.09 1.80 -0.09 -0.10 0.00 0.00 175.22 176.83 2x1a h ARG 67 N 0.85 0.35 -3.86 0.44 2.43 -1.35 -3.43 114.38 109.80 2x1a h ARG 67 Ca -0.45 -0.11 -0.17 0.00 -0.81 0.00 0.00 59.98 58.44 2x1a h ARG 67 Cb 1.26 -0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 30.70 2x1a h ARG 67 CO 0.51 0.55 -0.14 0.16 -1.51 0.00 0.00 179.97 179.55 2x1a s ASP 68 N -6.84 0.43 0.26 -3.80 1.47 -1.26 -5.07 116.67 101.87 2x1a s ASP 68 Ca -0.06 -1.25 0.06 0.00 1.18 0.00 0.00 52.55 52.48 2x1a s ASP 68 Cb 0.14 0.64 0.34 0.00 -0.34 0.00 0.00 42.92 43.71 2x1a s ASP 68 CO 0.76 -1.26 1.62 -0.07 0.68 0.00 0.00 175.17 176.90 2x1a h LEU 69 N 2.17 0.23 -0.74 2.11 3.38 -1.90 -2.96 115.31 117.61 2x1a h LEU 69 Ca -0.28 -0.12 -0.04 0.00 0.09 0.00 0.00 57.88 57.53 2x1a h LEU 69 Cb 1.24 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.90 2x1a h LEU 69 CO 0.38 0.72 0.31 -0.33 0.09 0.00 0.00 178.44 179.61 2x1a h GLU 70 N 0.16 1.10 -0.37 1.13 5.08 -1.97 -2.14 114.58 117.57 2x1a h GLU 70 Ca 0.00 -0.19 -0.16 0.00 -1.00 0.00 0.00 59.36 58.01 2x1a h GLU 70 Cb 1.00 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 30.06 2x1a h GLU 70 CO 0.08 0.89 -0.41 0.77 -1.00 0.00 0.00 179.01 179.34 2x1a h SER 71 N 1.06 0.99 -0.46 1.42 0.02 -1.91 -1.15 113.55 113.52 2x1a h SER 71 Ca 0.25 -0.47 -0.05 0.00 -0.84 0.00 0.00 61.79 60.68 2x1a h SER 71 Cb 0.20 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.44 2x1a h SER 71 CO -0.02 1.27 0.09 0.77 -1.14 0.00 0.00 176.83 177.79 2x1a h SER 72 N 0.75 0.72 -0.79 3.07 4.64 -1.50 -0.37 113.55 120.07 2x1a h SER 72 Ca 0.05 -0.25 -0.01 0.00 -0.47 0.00 0.00 61.79 61.11 2x1a h SER 72 Cb 1.01 -0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 62.87 2x1a h SER 72 CO 0.10 0.78 0.45 0.00 -0.87 0.00 0.00 176.83 177.29 2x1a h ALA 73 N 0.96 1.28 -0.45 5.18 0.00 -1.32 -1.29 119.26 123.62 2x1a h ALA 73 Ca 0.14 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 2x1a h ALA 73 Cb 0.36 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2x1a h ALA 73 CO 0.01 0.59 -0.09 1.03 0.00 0.00 0.00 179.25 180.79 2x1a h SER 74 N 1.11 0.79 -0.07 0.00 0.87 -0.94 -0.46 113.55 114.85 2x1a h SER 74 Ca 0.28 -0.23 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 2x1a h SER 74 Cb 0.01 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 61.75 2x1a h SER 74 CO -0.05 0.91 0.04 0.00 -0.53 0.00 0.00 176.83 177.21 2x1a h ALA 75 N 1.17 0.09 -0.53 6.23 0.00 -0.27 -0.48 119.26 125.46 2x1a h ALA 75 Ca 0.13 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 2x1a h ALA 75 Cb 0.57 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 2x1a h ALA 75 CO 0.04 -0.41 0.21 0.28 0.00 0.00 0.00 179.25 179.36 2x1a h VAL 76 N 0.08 1.22 -0.62 0.00 2.07 -1.08 0.19 116.25 118.11 2x1a h VAL 76 Ca 0.03 -0.68 -0.06 0.00 0.82 0.00 0.00 66.70 66.80 2x1a h VAL 76 Cb 0.00 0.68 -0.03 0.00 -1.52 0.00 0.00 31.29 30.43 2x1a h VAL 76 CO -0.01 0.26 0.14 -0.09 0.02 0.00 0.00 177.57 177.90 2x1a h ARG 77 N 0.72 1.00 0.00 1.57 2.43 -0.95 -2.96 114.38 116.18 2x1a h ARG 77 Ca 0.18 -0.25 -0.32 0.00 -0.81 0.00 0.00 59.98 58.78 2x1a h ARG 77 Cb 0.20 -0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.57 2x1a h ARG 77 CO -0.01 0.91 -2.10 0.09 -1.51 0.00 0.00 179.97 177.35 2x1a n ASN 78 N -4.32 0.33 0.04 -3.80 4.13 -0.20 -4.44 115.26 107.00 2x1a n ASN 78 Ca 0.03 0.16 0.07 0.00 1.68 0.00 0.00 54.58 56.52 2x1a n ASN 78 Cb 0.25 0.64 -0.08 0.00 -1.54 0.00 0.00 39.78 39.05 2x1a n ASN 78 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 2x1a n LEU 79 N -2.84 0.59 -4.63 3.41 4.77 0.65 -4.37 117.00 114.58 2x1a n LEU 79 Ca -0.25 0.24 -0.43 0.00 -0.03 0.00 0.00 56.01 55.54 2x1a n LEU 79 Cb 1.09 0.03 -0.03 0.00 -2.33 0.00 0.00 43.42 42.18 2x1a n LEU 79 CO 0.44 0.00 1.40 0.21 -1.33 0.00 0.00 177.39 178.11 2x1a s ASN 80 N -5.29 6.32 0.00 -1.43 2.47 -1.12 -1.82 114.94 114.08 2x1a s ASN 80 Ca -0.04 1.63 0.00 0.00 0.42 0.00 0.00 52.86 54.88 2x1a s ASN 80 Cb 0.10 -2.53 0.00 0.00 -1.45 0.00 0.00 41.25 37.37 2x1a s ASN 80 CO 0.83 -1.30 0.00 0.61 -3.72 0.00 0.00 177.10 173.51 2x1a n GLY 81 N 4.74 1.17 3.73 1.21 0.00 0.17 -4.93 105.19 111.28 2x1a n GLY 81 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 2x1a n GLY 81 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2x1a s TYR 82 N -2.93 3.08 -0.31 1.61 5.04 -0.75 -4.56 117.35 118.52 2x1a s TYR 82 Ca 0.00 0.82 -0.24 0.00 -2.44 0.00 0.00 57.07 55.21 2x1a s TYR 82 Cb 0.00 -3.85 0.00 0.00 0.35 0.00 0.00 41.96 38.47 2x1a s TYR 82 CO 0.00 -2.97 0.84 -1.14 -1.34 0.00 0.00 175.55 170.94 2x1a s GLN 83 N 0.61 3.97 -0.14 4.97 0.74 -1.26 -0.53 119.66 128.02 2x1a s GLN 83 Ca 0.65 0.66 0.01 0.00 0.05 0.00 0.00 55.36 56.74 2x1a s GLN 83 Cb -0.42 -3.73 0.02 0.00 1.10 0.00 0.00 33.01 29.97 2x1a s GLN 83 CO 0.35 -0.73 -0.17 -1.17 -0.55 0.00 0.00 175.29 173.02 2x1a s LEU 84 N 3.10 1.83 0.00 3.68 2.96 -0.10 -4.97 118.68 125.18 2x1a s LEU 84 Ca 0.35 -0.51 0.00 0.00 -0.22 0.00 0.00 54.13 53.75 2x1a s LEU 84 Cb -0.14 -1.24 0.00 0.00 0.50 0.00 0.00 46.19 45.31 2x1a s LEU 84 CO 0.13 -0.00 0.00 0.61 -1.32 0.00 0.00 176.35 175.77 2x1a n GLY 85 N 4.44 3.62 1.45 7.98 0.00 -1.26 -1.76 105.19 119.66 2x1a n GLY 85 Ca -0.19 -0.07 0.09 0.00 0.00 0.00 0.00 46.02 45.85 2x1a n GLY 85 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2x1a n SER 86 N 5.09 4.27 -4.43 1.61 3.41 -1.26 -4.97 113.62 117.34 2x1a n SER 86 Ca 0.00 -2.32 -0.22 0.00 -0.26 0.00 0.00 58.87 56.07 2x1a n SER 86 Cb 0.00 -0.54 -0.10 0.00 -0.26 0.00 0.00 64.21 63.31 2x1a n SER 86 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 2x1a s ARG 87 N -1.67 1.57 -0.24 4.33 0.52 -0.72 -5.12 118.95 117.62 2x1a s ARG 87 Ca 0.47 -1.72 -0.07 0.00 -0.52 0.00 0.00 55.73 53.89 2x1a s ARG 87 Cb 0.29 -1.53 -0.03 0.00 0.52 0.00 0.00 34.95 34.20 2x1a s ARG 87 CO 0.25 0.26 0.06 -0.06 0.02 0.00 0.00 175.30 175.82 2x1a s PHE 88 N -2.69 3.09 0.50 -0.53 0.08 -1.26 -0.92 117.98 116.24 2x1a s PHE 88 Ca 0.28 -0.39 -0.20 0.00 0.12 0.00 0.00 56.93 56.74 2x1a s PHE 88 Cb -0.03 -2.20 -0.08 0.00 -0.57 0.00 0.00 43.02 40.14 2x1a s PHE 88 CO 0.12 -0.30 1.04 -0.51 -0.10 0.00 0.00 175.22 175.47 2x1a s LEU 89 N 1.41 3.81 -0.15 -0.37 1.43 0.31 -4.81 118.68 120.31 2x1a s LEU 89 Ca 0.05 1.90 -0.01 0.00 -1.03 0.00 0.00 54.13 55.04 2x1a s LEU 89 Cb -0.15 -4.56 -0.02 0.00 0.03 0.00 0.00 46.19 41.50 2x1a s LEU 89 CO 0.03 -0.80 -0.10 -0.54 0.23 0.00 0.00 176.35 175.17 2x1a s LYS 90 N -3.34 3.43 -0.02 1.70 3.01 -0.60 0.45 119.74 124.37 2x1a s LYS 90 Ca 0.66 -0.65 0.01 0.00 -1.01 0.00 0.00 55.97 54.98 2x1a s LYS 90 Cb -0.16 -2.73 0.01 0.00 -1.01 0.00 0.00 37.83 33.95 2x1a s LYS 90 CO 0.22 0.16 -0.03 0.00 0.51 0.00 0.00 175.35 176.21 2x1a s GLY 92 N 0.56 0.57 0.49 0.00 0.00 -0.93 -4.63 107.32 103.36 2x1a s GLY 92 Ca -0.06 -0.87 -0.20 0.00 0.00 0.00 0.00 44.72 43.59 2x1a s GLY 92 CO -0.01 -0.56 1.03 -0.19 0.00 0.00 0.00 173.10 173.38 2x1a s TYR 93 N -3.64 3.02 -0.01 1.90 2.02 -1.26 0.17 117.35 119.56 2x1a s TYR 93 Ca 0.21 1.58 0.02 0.00 -0.37 0.00 0.00 57.07 58.50 2x1a s TYR 93 Cb -0.02 -3.05 -0.00 0.00 -0.40 0.00 0.00 41.96 38.49 2x1a s TYR 93 CO 0.11 -0.78 -0.05 0.45 -1.57 0.00 0.00 175.55 173.70 2x1a s SER 94 N -2.03 0.69 0.22 2.29 0.15 -0.12 -4.62 113.70 110.27 2x1a s SER 94 Ca 0.67 -0.10 -0.04 0.00 0.70 0.00 0.00 55.95 57.18 2x1a s SER 94 Cb -0.16 -0.11 -0.03 0.00 -1.71 0.00 0.00 66.02 64.01 2x1a s SER 94 CO 0.20 0.05 0.24 -0.94 1.20 0.00 0.00 173.24 173.99 2x1a s SER 95 N -0.00 0.19 0.08 5.45 1.04 -1.26 -4.43 113.70 114.78 2x1a s SER 95 Ca 0.00 -1.30 -0.20 0.00 0.48 0.00 0.00 55.95 54.93 2x1a s SER 95 Cb -0.04 0.45 0.05 0.00 0.10 0.00 0.00 66.02 66.58 2x1a s SER 95 CO -0.00 -0.94 0.49 0.54 0.98 0.00 0.00 173.24 174.30 2x1a s ASN 96 N -3.14 -0.39 0.48 7.02 2.20 -1.26 -5.17 114.94 114.68 2x1a s ASN 96 Ca 0.35 0.01 0.07 0.00 -0.94 0.00 0.00 52.86 52.35 2x1a s ASN 96 Cb 0.05 0.49 0.03 0.00 -2.00 0.00 0.00 41.25 39.82 2x1a s ASN 96 CO 0.12 -0.78 0.65 -0.44 -2.94 0.00 0.00 177.10 173.72 2x1a s SER 97 N -2.29 5.45 -0.06 3.54 0.01 -1.26 -5.13 113.70 113.97 2x1a s SER 97 Ca -0.02 -0.48 -0.03 0.00 1.31 0.00 0.00 55.95 56.73 2x1a s SER 97 Cb -0.00 -0.44 0.04 0.00 0.21 0.00 0.00 66.02 65.83 2x1a s SER 97 CO -0.06 -0.97 0.10 -1.81 0.41 0.00 0.00 173.24 170.92 2x1a s ASP 98 N -4.44 1.05 0.02 2.44 1.01 -1.26 -5.15 116.67 110.34 2x1a s ASP 98 Ca 0.57 0.14 0.04 0.00 0.71 0.00 0.00 52.55 54.01 2x1a s ASP 98 Cb -0.09 0.02 -0.02 0.00 1.01 0.00 0.00 42.92 43.84 2x1a s ASP 98 CO 0.35 -0.25 -0.12 0.27 0.21 0.00 0.00 175.17 175.63 2x1a s ILE 99 N 2.22 0.97 0.42 0.77 -4.36 -1.26 -5.16 121.20 114.79 2x1a s ILE 99 Ca 0.04 -0.76 0.01 0.00 -0.26 0.00 0.00 60.65 59.69 2x1a s ILE 99 Cb -0.12 -0.85 -0.01 0.00 1.25 0.00 0.00 42.46 42.73 2x1a s ILE 99 CO -0.04 0.09 0.63 -0.94 0.24 0.00 0.00 174.94 174.92 2x1a s SER 100 N -0.75 5.92 0.00 4.36 1.04 -1.26 -5.36 113.70 117.65 2x1a s SER 100 Ca 0.02 0.25 0.24 0.00 0.48 0.00 0.00 55.95 56.94 2x1a s SER 100 Cb -0.06 -1.56 0.27 0.00 0.10 0.00 0.00 66.02 64.76 2x1a s SER 100 CO 0.00 -0.61 1.30 0.61 0.98 0.00 0.00 173.24 175.53