#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3baq n PHE 1 N 0.00 1.72 -2.79 -1.40 7.35 -1.26 -5.02 117.46 116.07 3baq n PHE 1 Ca 0.00 -1.99 -0.42 0.00 -0.76 0.00 0.00 57.45 54.28 3baq n PHE 1 Cb 0.00 -0.28 -0.03 0.00 0.35 0.00 0.00 39.48 39.52 3baq n PHE 1 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3baq s ASN 2 N -3.52 6.92 0.10 -2.13 0.01 -1.26 -5.02 114.94 110.03 3baq s ASN 2 Ca 0.39 1.11 0.05 0.00 -0.71 0.00 0.00 52.86 53.70 3baq s ASN 2 Cb 0.37 -2.48 -0.04 0.00 0.41 0.00 0.00 41.25 39.51 3baq s ASN 2 CO -0.02 -0.63 0.03 -0.76 -1.51 0.00 0.00 177.10 174.22 3baq s LEU 3 N 3.08 3.57 0.67 0.60 1.43 -1.26 -0.88 118.68 125.89 3baq s LEU 3 Ca 0.39 -0.15 -0.11 0.00 -1.03 0.00 0.00 54.13 53.23 3baq s LEU 3 Cb -0.15 -2.27 -0.01 0.00 0.03 0.00 0.00 46.19 43.80 3baq s LEU 3 CO 0.08 0.16 1.05 -2.16 0.23 0.00 0.00 176.35 175.71 3baq s PRO 4 N -2.45 3.16 0.00 1.29 0.04 -1.26 -4.60 135.00 131.18 3baq s PRO 4 Ca 0.27 0.85 0.00 0.00 0.04 0.00 0.00 61.00 62.16 3baq s PRO 4 Cb -0.11 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.40 3baq s PRO 4 CO 0.20 -0.91 0.00 -0.35 0.04 0.00 0.00 177.00 175.98 3baq n PRO 5 N -2.99 0.49 0.00 0.56 -0.04 -1.26 -4.96 135.00 126.80 3baq n PRO 5 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 3baq n PRO 5 Cb 0.54 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.00 3baq n PRO 5 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3baq n GLY 6 N 5.00 -2.14 0.00 0.55 0.00 -1.26 -5.07 105.19 102.27 3baq n GLY 6 Ca 0.00 -1.48 0.00 0.00 0.00 0.00 0.00 46.02 44.54 3baq n GLY 6 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3baq n ASN 7 N -1.75 0.64 -0.49 1.61 0.23 -1.26 -5.07 115.26 109.17 3baq n ASN 7 Ca 0.00 -0.81 0.07 0.00 -0.53 0.00 0.00 54.58 53.30 3baq n ASN 7 Cb 0.00 0.00 0.16 0.00 -2.08 0.00 0.00 39.78 37.86 3baq n ASN 7 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 3baq n TYR 8 N 0.00 0.45 -0.22 -2.53 4.01 -1.26 -4.71 117.16 112.90 3baq n TYR 8 Ca 0.00 -0.75 -0.02 0.00 -0.16 0.00 0.00 57.90 56.97 3baq n TYR 8 Cb 0.00 -0.16 0.09 0.00 -0.31 0.00 0.00 39.34 38.96 3baq n TYR 8 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3baq h LYS 9 N 1.13 0.64 -6.09 -0.72 1.57 -1.98 -3.44 116.57 107.70 3baq h LYS 9 Ca 0.00 -0.04 -0.59 0.00 -1.87 0.00 0.00 60.65 58.16 3baq h LYS 9 Cb 1.01 -0.14 -0.11 0.00 0.08 0.00 0.00 32.23 33.07 3baq h LYS 9 CO 0.08 0.42 -0.65 0.15 -0.57 0.00 0.00 179.45 178.88 3baq s LYS 10 N -6.10 2.03 0.85 3.15 1.02 -1.26 -5.12 119.74 114.31 3baq s LYS 10 Ca -0.13 -1.70 -0.12 0.00 0.02 0.00 0.00 55.97 54.05 3baq s LYS 10 Cb 0.16 -1.93 0.10 0.00 -0.52 0.00 0.00 37.83 35.64 3baq s LYS 10 CO 0.76 0.22 1.10 -1.25 -0.92 0.00 0.00 175.35 175.26 3baq s PRO 11 N -3.66 1.67 0.31 -1.68 0.04 -1.26 -4.75 135.00 125.67 3baq s PRO 11 Ca 0.33 0.64 -0.12 0.00 0.04 0.00 0.00 61.00 61.89 3baq s PRO 11 Cb -0.02 -1.87 0.01 0.00 0.04 0.00 0.00 34.50 32.66 3baq s PRO 11 CO 0.18 -1.91 0.58 -1.59 0.04 0.00 0.00 177.00 174.31 3baq s LYS 12 N -5.11 1.83 -0.04 4.56 -2.85 0.64 -4.16 119.74 114.62 3baq s LYS 12 Ca 0.62 -1.39 -0.02 0.00 -1.00 0.00 0.00 55.97 54.18 3baq s LYS 12 Cb -0.16 0.52 -0.04 0.00 -2.06 0.00 0.00 37.83 36.10 3baq s LYS 12 CO 0.55 -0.80 0.09 -0.51 0.10 0.00 0.00 175.35 174.78 3baq s LEU 13 N -3.07 4.01 -0.55 2.77 1.43 0.58 -1.08 118.68 122.76 3baq s LEU 13 Ca 0.21 0.24 -0.15 0.00 -1.03 0.00 0.00 54.13 53.41 3baq s LEU 13 Cb -0.02 -2.19 0.14 0.00 0.03 0.00 0.00 46.19 44.14 3baq s LEU 13 CO 0.12 0.32 0.49 -0.76 0.23 0.00 0.00 176.35 176.75 3baq s LEU 14 N -1.46 6.14 -0.20 1.79 1.43 -1.26 -0.29 118.68 124.83 3baq s LEU 14 Ca 0.20 -1.90 -0.27 0.00 -1.03 0.00 0.00 54.13 51.14 3baq s LEU 14 Cb -0.12 -2.17 -0.00 0.00 0.03 0.00 0.00 46.19 43.93 3baq s LEU 14 CO 0.10 -0.80 0.93 -0.47 0.23 0.00 0.00 176.35 176.34 3baq s TYR 15 N 1.42 3.37 -0.24 0.29 5.04 -0.22 -1.25 117.35 125.77 3baq s TYR 15 Ca 0.05 1.34 -0.18 0.00 -2.44 0.00 0.00 57.07 55.84 3baq s TYR 15 Cb -0.28 -3.13 -0.03 0.00 0.35 0.00 0.00 41.96 38.87 3baq s TYR 15 CO 0.01 -0.37 0.50 0.00 -1.34 0.00 0.00 175.55 174.36 3baq h SER 17 N 7.84 0.00 0.34 0.00 4.64 -1.41 0.53 113.55 125.48 3baq h SER 17 Ca -0.31 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.00 3baq h SER 17 Cb 1.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 3baq h SER 17 CO 0.72 0.01 -0.18 -1.13 -0.87 0.00 0.00 176.83 175.38 3baq h ASN 18 N 0.00 -0.43 0.00 4.97 -1.24 -1.78 -3.35 115.58 113.75 3baq h ASN 18 Ca -0.00 0.02 0.00 0.00 0.71 0.00 0.00 56.30 57.03 3baq h ASN 18 Cb 0.24 0.12 0.00 0.00 0.73 0.00 0.00 38.32 39.41 3baq h ASN 18 CO 0.00 -0.29 0.00 0.61 -1.29 0.00 0.00 177.43 176.46 3baq n GLY 19 N -1.30 -0.47 2.04 1.57 0.00 -1.22 -4.81 105.19 101.00 3baq n GLY 19 Ca -0.10 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.90 3baq n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3baq n GLY 20 N -0.08 0.41 3.89 -0.02 0.00 0.17 -5.02 105.19 104.54 3baq n GLY 20 Ca 0.00 -0.93 -0.32 0.00 0.00 0.00 0.00 46.02 44.77 3baq n GLY 20 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3baq s HIS 21 N -2.07 3.47 -0.11 1.61 3.76 -1.17 -4.65 115.29 116.14 3baq s HIS 21 Ca 0.00 0.65 -0.14 0.00 -0.15 0.00 0.00 55.06 55.42 3baq s HIS 21 Cb 0.00 -2.08 -0.05 0.00 1.11 0.00 0.00 32.58 31.57 3baq s HIS 21 CO 0.00 0.40 0.32 -0.06 -0.85 0.00 0.00 174.74 174.55 3baq s PHE 22 N -1.68 3.56 0.25 1.40 0.08 0.64 0.58 117.98 122.81 3baq s PHE 22 Ca 0.42 0.72 -0.30 0.00 0.12 0.00 0.00 56.93 57.89 3baq s PHE 22 Cb -0.12 -2.29 -0.10 0.00 -0.57 0.00 0.00 43.02 39.93 3baq s PHE 22 CO 0.23 0.41 1.50 -1.17 -0.10 0.00 0.00 175.22 176.10 3baq s LEU 23 N -0.14 4.37 -0.03 -0.37 2.96 -0.38 -1.51 118.68 123.58 3baq s LEU 23 Ca 0.19 2.74 0.04 0.00 -0.22 0.00 0.00 54.13 56.88 3baq s LEU 23 Cb -0.14 -3.62 -0.00 0.00 0.50 0.00 0.00 46.19 42.92 3baq s LEU 23 CO 0.07 -0.78 -0.14 -0.60 -1.32 0.00 0.00 176.35 173.58 3baq s ARG 24 N -0.21 1.32 -0.27 1.98 3.52 0.33 -4.48 118.95 121.14 3baq s ARG 24 Ca 0.62 -0.48 0.03 0.00 -0.13 0.00 0.00 55.73 55.77 3baq s ARG 24 Cb -0.44 -1.20 0.07 0.00 -1.56 0.00 0.00 34.95 31.82 3baq s ARG 24 CO 0.43 0.22 -0.08 0.42 -0.81 0.00 0.00 175.30 175.48 3baq s ILE 25 N -0.02 2.10 0.70 4.11 1.01 -0.86 -1.91 121.20 126.34 3baq s ILE 25 Ca -0.01 -1.70 -0.11 0.00 0.00 0.00 0.00 60.65 58.83 3baq s ILE 25 Cb -0.09 -2.28 0.01 0.00 0.01 0.00 0.00 42.46 40.11 3baq s ILE 25 CO 0.01 -0.13 1.06 0.00 0.00 0.00 0.00 174.94 175.88 3baq s ALA 26 N 1.11 2.71 0.49 9.38 0.00 0.85 -4.82 121.76 131.47 3baq s ALA 26 Ca -0.05 -0.06 0.20 0.00 0.00 0.00 0.00 51.96 52.05 3baq s ALA 26 Cb -0.20 -3.13 1.23 0.00 0.00 0.00 0.00 23.12 21.03 3baq s ALA 26 CO -0.06 -1.20 1.99 -1.35 0.00 0.00 0.00 175.76 175.14 3baq h PRO 27 N -0.70 0.18 -0.22 0.00 0.11 -1.98 0.92 132.00 130.31 3baq h PRO 27 Ca -0.45 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3baq h PRO 27 Cb 1.22 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3baq h PRO 27 CO 0.59 0.12 0.00 -0.40 -0.21 0.00 0.00 178.00 178.10 3baq n ASP 28 N -4.43 1.17 0.00 -2.05 5.75 -1.26 -4.86 116.55 110.86 3baq n ASP 28 Ca 0.10 -1.99 0.00 0.00 -0.01 0.00 0.00 54.79 52.89 3baq n ASP 28 Cb 0.50 -0.14 0.00 0.00 -1.03 0.00 0.00 41.12 40.45 3baq n ASP 28 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3baq n GLY 29 N 0.85 0.84 3.77 6.12 0.00 0.32 -4.97 105.19 112.12 3baq n GLY 29 Ca 0.08 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.71 3baq n GLY 29 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3baq s THR 30 N -3.27 3.50 -0.10 2.61 2.01 -1.25 -0.97 115.64 118.17 3baq s THR 30 Ca 0.00 1.33 0.04 0.00 0.31 0.00 0.00 61.69 63.37 3baq s THR 30 Cb 0.00 -3.77 0.00 0.00 0.01 0.00 0.00 72.50 68.74 3baq s THR 30 CO 0.00 0.18 -0.23 -0.69 -0.69 0.00 0.00 174.62 173.19 3baq s VAL 31 N -1.39 1.98 0.00 3.82 1.01 -1.26 -0.11 120.40 124.45 3baq s VAL 31 Ca 0.52 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.52 3baq s VAL 31 Cb -0.28 -1.71 0.00 0.00 0.00 0.00 0.00 36.38 34.38 3baq s VAL 31 CO 0.36 0.54 0.00 -0.90 0.00 0.00 0.00 175.10 175.10 3baq n ASP 32 N 3.52 0.00 -4.22 3.32 5.75 -0.80 -4.46 116.55 119.66 3baq n ASP 32 Ca -0.19 0.00 -0.16 0.00 -0.01 0.00 0.00 54.79 54.43 3baq n ASP 32 Cb 0.53 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.51 3baq n ASP 32 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3baq s GLY 33 N 0.00 0.98 0.02 6.12 0.00 0.91 -0.51 107.32 114.84 3baq s GLY 33 Ca 0.00 -1.29 -0.05 0.00 0.00 0.00 0.00 44.72 43.39 3baq s GLY 33 CO 0.00 -1.36 0.07 -1.08 0.00 0.00 0.00 173.10 170.74 3baq s THR 34 N -2.47 0.10 -1.81 0.90 -1.32 -0.57 -4.79 115.64 105.69 3baq s THR 34 Ca 0.09 -0.86 0.25 0.00 -1.21 0.00 0.00 61.69 59.96 3baq s THR 34 Cb -0.03 -0.49 0.17 0.00 -1.51 0.00 0.00 72.50 70.65 3baq s THR 34 CO 0.01 -0.47 1.41 0.54 -2.21 0.00 0.00 174.62 173.91 3baq n ARG 35 N 1.34 0.92 -2.66 7.08 1.74 -1.26 -0.26 116.66 123.56 3baq n ARG 35 Ca -0.22 -0.62 -0.43 0.00 -0.77 0.00 0.00 57.85 55.81 3baq n ARG 35 Cb 0.56 -1.49 -0.03 0.00 -1.02 0.00 0.00 32.46 30.49 3baq n ARG 35 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3baq s ASP 36 N -2.51 6.53 0.16 0.55 2.15 -1.26 -4.89 116.67 117.39 3baq s ASP 36 Ca 0.22 0.23 0.20 0.00 0.43 0.00 0.00 52.55 53.64 3baq s ASP 36 Cb 0.19 -2.52 0.85 0.00 -0.30 0.00 0.00 42.92 41.13 3baq s ASP 36 CO 0.55 -1.28 1.63 0.54 -0.17 0.00 0.00 175.17 176.43 3baq n ARG 37 N 7.85 0.12 0.09 4.34 1.74 -1.26 -2.03 116.66 127.52 3baq n ARG 37 Ca 0.09 0.34 0.13 0.00 -0.77 0.00 0.00 57.85 57.64 3baq n ARG 37 Cb 0.49 -1.72 0.30 0.00 -1.02 0.00 0.00 32.46 30.50 3baq n ARG 37 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 3baq h SER 38 N 0.00 0.00 -2.05 0.55 4.64 -2.00 -3.46 113.55 111.22 3baq h SER 38 Ca 0.00 -0.08 -0.62 0.00 -0.47 0.00 0.00 61.79 60.62 3baq h SER 38 Cb 0.34 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.48 3baq h SER 38 CO 0.00 0.04 0.76 -0.67 -0.87 0.00 0.00 176.83 176.09 3baq n ASP 39 N -2.26 2.75 -0.27 4.97 -0.08 -0.86 -4.86 116.55 115.93 3baq n ASP 39 Ca 0.04 1.08 0.11 0.00 -1.51 0.00 0.00 54.79 54.51 3baq n ASP 39 Cb 0.44 -1.34 0.51 0.00 2.34 0.00 0.00 41.12 43.07 3baq n ASP 39 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3baq n GLN 40 N 3.77 1.36 -0.69 -0.67 1.13 -1.26 -3.75 117.38 117.27 3baq n GLN 40 Ca 0.19 -0.54 -0.00 0.00 -1.94 0.00 0.00 57.00 54.71 3baq n GLN 40 Cb 0.26 -1.37 0.23 0.00 0.11 0.00 0.00 30.24 29.47 3baq n GLN 40 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 3baq n HIS 41 N -0.26 1.22 0.27 1.08 8.25 -1.26 -4.36 115.22 120.15 3baq n HIS 41 Ca 0.16 -1.29 0.03 0.00 -0.26 0.00 0.00 57.72 56.36 3baq n HIS 41 Cb 0.20 -0.46 -0.00 0.00 1.12 0.00 0.00 29.99 30.85 3baq n HIS 41 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 3baq n ILE 42 N -0.83 0.00 -2.51 1.59 -5.35 -1.25 -2.02 119.36 109.00 3baq n ILE 42 Ca 0.30 -0.43 -0.43 0.00 -0.27 0.00 0.00 62.75 61.93 3baq n ILE 42 Cb 1.03 1.06 -0.02 0.00 -1.74 0.00 0.00 39.64 39.97 3baq n ILE 42 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 3baq s GLN 43 N -1.07 4.10 -0.03 6.28 1.11 -1.26 -4.49 119.66 124.30 3baq s GLN 43 Ca 0.05 1.35 0.07 0.00 0.01 0.00 0.00 55.36 56.83 3baq s GLN 43 Cb 0.05 -3.78 -0.02 0.00 -1.01 0.00 0.00 33.01 28.25 3baq s GLN 43 CO 0.16 -0.87 -0.24 -0.51 0.01 0.00 0.00 175.29 173.84 3baq s LEU 44 N 3.77 2.18 -0.27 2.90 1.43 -0.24 -1.81 118.68 126.63 3baq s LEU 44 Ca 0.51 -0.42 -0.06 0.00 -1.03 0.00 0.00 54.13 53.14 3baq s LEU 44 Cb -0.17 -1.38 0.00 0.00 0.03 0.00 0.00 46.19 44.67 3baq s LEU 44 CO 0.16 0.32 0.04 -1.58 0.23 0.00 0.00 176.35 175.52 3baq s GLN 45 N -0.61 3.17 0.25 1.70 2.00 0.11 -0.26 119.66 126.03 3baq s GLN 45 Ca 0.10 -0.79 -0.05 0.00 -2.00 0.00 0.00 55.36 52.62 3baq s GLN 45 Cb -0.10 -3.25 -0.05 0.00 0.80 0.00 0.00 33.01 30.40 3baq s GLN 45 CO -0.01 -0.36 0.51 -0.51 -0.50 0.00 0.00 175.29 174.42 3baq s LEU 46 N 1.49 4.12 0.01 3.68 1.02 -1.26 -0.87 118.68 126.87 3baq s LEU 46 Ca 0.03 0.69 -0.13 0.00 0.02 0.00 0.00 54.13 54.75 3baq s LEU 46 Cb -0.16 -3.49 0.02 0.00 0.02 0.00 0.00 46.19 42.58 3baq s LEU 46 CO 0.01 -0.13 0.26 -0.94 0.02 0.00 0.00 176.35 175.57 3baq s SER 47 N -2.96 -0.11 0.03 2.29 1.04 -0.86 -4.79 113.70 108.35 3baq s SER 47 Ca 0.43 -0.10 -0.05 0.00 0.48 0.00 0.00 55.95 56.72 3baq s SER 47 Cb -0.11 0.30 -0.05 0.00 0.10 0.00 0.00 66.02 66.27 3baq s SER 47 CO 0.28 -0.49 0.27 0.00 0.98 0.00 0.00 173.24 174.27 3baq s ALA 48 N -1.83 3.87 0.00 5.32 0.00 -1.26 -0.75 121.76 127.11 3baq s ALA 48 Ca -0.10 -0.63 0.00 0.00 0.00 0.00 0.00 51.96 51.23 3baq s ALA 48 Cb -0.04 -2.03 0.00 0.00 0.00 0.00 0.00 23.12 21.06 3baq s ALA 48 CO 0.01 0.69 0.00 -1.91 0.00 0.00 0.00 175.76 174.54 3baq n GLU 49 N 0.82 0.00 -2.25 0.00 4.07 -0.60 -4.94 120.64 117.74 3baq n GLU 49 Ca -0.09 0.00 -0.26 0.00 -0.06 0.00 0.00 57.16 56.75 3baq n GLU 49 Cb 0.52 0.00 0.09 0.00 -0.06 0.00 0.00 31.44 31.99 3baq n GLU 49 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3baq s SER 50 N -0.43 4.52 0.28 4.31 0.01 -1.26 -4.92 113.70 116.21 3baq s SER 50 Ca 0.00 0.27 -0.30 0.00 1.31 0.00 0.00 55.95 57.23 3baq s SER 50 Cb 0.00 -0.80 -0.12 0.00 0.21 0.00 0.00 66.02 65.31 3baq s SER 50 CO 0.00 -1.78 1.57 0.52 0.41 0.00 0.00 173.24 173.96 3baq n VAL 51 N -3.00 0.98 -0.95 3.43 0.31 -1.26 -1.50 118.33 116.34 3baq n VAL 51 Ca 0.10 -0.24 0.00 0.00 -0.01 0.00 0.00 64.34 64.19 3baq n VAL 51 Cb 0.60 -1.89 0.00 0.00 -0.91 0.00 0.00 33.84 31.65 3baq n VAL 51 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3baq n GLY 52 N 2.23 0.74 3.51 2.92 0.00 -1.26 -5.01 105.19 108.31 3baq n GLY 52 Ca 0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 3baq n GLY 52 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3baq s GLU 53 N -0.18 3.21 0.09 1.61 2.02 -0.56 -1.24 118.70 123.66 3baq s GLU 53 Ca 0.00 -0.57 0.02 0.00 0.02 0.00 0.00 54.97 54.44 3baq s GLU 53 Cb 0.00 -2.71 -0.04 0.00 0.10 0.00 0.00 34.13 31.48 3baq s GLU 53 CO 0.00 0.42 -0.07 0.14 0.02 0.00 0.00 175.26 175.77 3baq s VAL 54 N -0.15 0.72 0.09 2.63 -7.23 0.49 -1.56 120.40 115.38 3baq s VAL 54 Ca 0.02 -1.80 0.05 0.00 -1.81 0.00 0.00 61.98 58.44 3baq s VAL 54 Cb -0.13 -1.51 -0.04 0.00 0.56 0.00 0.00 36.38 35.26 3baq s VAL 54 CO 0.03 -0.77 0.01 -0.31 -0.31 0.00 0.00 175.10 173.75 3baq s TYR 55 N -3.19 3.02 -0.25 2.82 2.02 0.07 -1.22 117.35 120.62 3baq s TYR 55 Ca 0.08 -0.01 0.01 0.00 -0.37 0.00 0.00 57.07 56.78 3baq s TYR 55 Cb 0.02 -1.55 0.07 0.00 -0.40 0.00 0.00 41.96 40.10 3baq s TYR 55 CO -0.03 0.49 -0.02 0.42 -1.57 0.00 0.00 175.55 174.83 3baq s ILE 56 N -1.33 1.49 -0.07 2.71 1.01 -1.26 -2.03 121.20 121.72 3baq s ILE 56 Ca 0.26 -1.32 0.01 0.00 0.00 0.00 0.00 60.65 59.61 3baq s ILE 56 Cb -0.12 -1.83 -0.03 0.00 0.01 0.00 0.00 42.46 40.49 3baq s ILE 56 CO 0.19 -0.21 -0.09 -0.75 0.00 0.00 0.00 174.94 174.07 3baq s LYS 57 N 1.39 2.76 -0.12 2.79 2.20 -0.05 -0.83 119.74 127.88 3baq s LYS 57 Ca -0.02 -0.59 -0.29 0.00 -0.36 0.00 0.00 55.97 54.70 3baq s LYS 57 Cb -0.19 -2.55 -0.03 0.00 -1.51 0.00 0.00 37.83 33.55 3baq s LYS 57 CO -0.08 0.61 1.44 0.45 -0.36 0.00 0.00 175.35 177.40 3baq s SER 58 N -0.66 6.80 0.25 1.43 0.15 0.28 0.10 113.70 122.05 3baq s SER 58 Ca 0.10 1.90 0.07 0.00 0.70 0.00 0.00 55.95 58.72 3baq s SER 58 Cb -0.11 -2.54 0.30 0.00 -1.71 0.00 0.00 66.02 61.96 3baq s SER 58 CO 0.01 -0.86 1.59 0.71 1.20 0.00 0.00 173.24 175.90 3baq h THR 59 N 5.56 1.41 -0.22 6.45 1.35 -1.69 0.12 112.91 125.88 3baq h THR 59 Ca -0.32 -2.02 -0.09 0.00 -0.55 0.00 0.00 66.41 63.43 3baq h THR 59 Cb 1.14 2.05 -0.00 0.00 -1.73 0.00 0.00 68.15 69.60 3baq h THR 59 CO 0.97 0.59 -0.22 -0.08 -0.25 0.00 0.00 175.52 176.53 3baq h GLU 60 N 0.10 0.54 0.00 4.72 4.57 -1.81 -3.37 114.58 119.34 3baq h GLU 60 Ca -0.01 -0.28 0.00 0.00 -1.18 0.00 0.00 59.36 57.89 3baq h GLU 60 Cb 1.09 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.69 3baq h GLU 60 CO 0.09 0.87 -0.90 0.25 -1.18 0.00 0.00 179.01 178.14 3baq n THR 61 N -4.40 0.00 -0.85 0.32 -2.24 -1.23 -5.01 114.28 100.88 3baq n THR 61 Ca -0.05 -0.24 0.00 0.00 -2.27 0.00 0.00 64.05 61.49 3baq n THR 61 Cb 0.42 0.73 0.00 0.00 -2.10 0.00 0.00 70.33 69.38 3baq n THR 61 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3baq n GLY 62 N 1.47 1.17 3.86 3.38 0.00 0.40 -5.02 105.19 110.44 3baq n GLY 62 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 3baq n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3baq s GLN 63 N -0.05 3.63 -0.05 1.61 -0.21 -1.26 -4.75 119.66 118.59 3baq s GLN 63 Ca 0.00 0.84 0.02 0.00 0.02 0.00 0.00 55.36 56.23 3baq s GLN 63 Cb 0.00 -2.09 -0.03 0.00 1.00 0.00 0.00 33.01 31.89 3baq s GLN 63 CO 0.00 -0.54 -0.07 0.71 -2.12 0.00 0.00 175.29 173.27 3baq s TYR 64 N -3.00 2.92 0.31 0.91 1.51 0.28 -0.56 117.35 119.72 3baq s TYR 64 Ca 0.57 -0.00 -0.29 0.00 -1.01 0.00 0.00 57.07 56.34 3baq s TYR 64 Cb -0.11 -1.68 -0.10 0.00 -0.11 0.00 0.00 41.96 39.96 3baq s TYR 64 CO 0.47 0.34 1.33 -1.17 -1.11 0.00 0.00 175.55 175.41 3baq s LEU 65 N -0.99 4.42 0.05 -1.29 2.96 -0.01 0.53 118.68 124.35 3baq s LEU 65 Ca 0.14 2.68 -0.06 0.00 -0.22 0.00 0.00 54.13 56.66 3baq s LEU 65 Cb -0.11 -3.64 -0.01 0.00 0.50 0.00 0.00 46.19 42.93 3baq s LEU 65 CO 0.03 -0.56 0.12 0.00 -1.32 0.00 0.00 176.35 174.62 3baq s ALA 66 N -0.93 -0.08 -0.10 5.97 0.00 0.07 -4.33 121.76 122.36 3baq s ALA 66 Ca 0.51 -0.62 0.02 0.00 0.00 0.00 0.00 51.96 51.87 3baq s ALA 66 Cb -0.40 0.32 0.01 0.00 0.00 0.00 0.00 23.12 23.05 3baq s ALA 66 CO 0.51 -0.38 -0.14 1.41 0.00 0.00 0.00 175.76 177.15 3baq s MET 67 N -3.11 2.08 0.88 0.00 1.75 -0.65 -1.20 119.30 119.03 3baq s MET 67 Ca -0.01 -0.52 -0.11 0.00 -1.25 0.00 0.00 55.69 53.81 3baq s MET 67 Cb 0.02 -1.76 0.19 0.00 2.84 0.00 0.00 34.83 36.12 3baq s MET 67 CO -0.07 -0.04 1.19 -0.40 -0.65 0.00 0.00 175.02 175.05 3baq n ASP 68 N 4.12 0.53 0.07 1.11 5.68 -0.54 -4.82 116.55 122.69 3baq n ASP 68 Ca -0.20 -1.70 0.09 0.00 -0.50 0.00 0.00 54.79 52.48 3baq n ASP 68 Cb 0.51 -0.87 0.38 0.00 -1.14 0.00 0.00 41.12 40.00 3baq n ASP 68 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 3baq n THR 69 N -3.47 1.06 1.09 2.12 -2.24 -1.26 -0.52 114.28 111.06 3baq n THR 69 Ca 0.16 0.33 0.13 0.00 -2.27 0.00 0.00 64.05 62.40 3baq n THR 69 Cb 0.57 -1.21 0.26 0.00 -2.10 0.00 0.00 70.33 67.85 3baq n THR 69 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3baq n ASP 70 N -1.88 2.51 0.00 3.42 8.00 -1.26 -4.97 116.55 122.37 3baq n ASP 70 Ca 0.02 -1.83 0.00 0.00 0.71 0.00 0.00 54.79 53.69 3baq n ASP 70 Cb 0.16 -0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.22 3baq n ASP 70 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3baq n GLY 71 N 1.30 0.56 3.86 0.44 0.00 0.32 -4.60 105.19 107.07 3baq n GLY 71 Ca 0.16 -0.49 -0.37 0.00 0.00 0.00 0.00 46.02 45.32 3baq n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3baq s LEU 72 N 0.00 4.42 0.45 0.99 2.01 -1.26 0.49 118.68 125.79 3baq s LEU 72 Ca 0.00 0.65 -0.20 0.00 0.01 0.00 0.00 54.13 54.59 3baq s LEU 72 Cb 0.00 -2.26 -0.10 0.00 0.01 0.00 0.00 46.19 43.84 3baq s LEU 72 CO 0.00 0.38 0.98 -0.76 1.01 0.00 0.00 176.35 177.95 3baq s LEU 73 N -1.04 3.88 0.15 1.79 1.43 -1.26 -1.47 118.68 122.16 3baq s LEU 73 Ca 0.18 1.74 -0.24 0.00 -1.03 0.00 0.00 54.13 54.79 3baq s LEU 73 Cb -0.14 -4.54 0.07 0.00 0.03 0.00 0.00 46.19 41.61 3baq s LEU 73 CO 0.07 -0.50 0.66 -0.72 0.23 0.00 0.00 176.35 176.10 3baq s TYR 74 N -2.18 -0.47 -0.19 0.29 1.13 -0.34 -4.64 117.35 110.95 3baq s TYR 74 Ca 0.63 0.24 -0.17 0.00 -1.41 0.00 0.00 57.07 56.36 3baq s TYR 74 Cb -0.11 0.57 -0.04 0.00 -1.10 0.00 0.00 41.96 41.29 3baq s TYR 74 CO 0.17 -0.85 0.45 0.20 -2.51 0.00 0.00 175.55 173.01 3baq s GLY 75 N -2.73 2.13 -0.07 5.49 0.00 -0.14 -0.75 107.32 111.24 3baq s GLY 75 Ca 0.03 -0.43 -0.05 0.00 0.00 0.00 0.00 44.72 44.27 3baq s GLY 75 CO -0.10 0.90 0.15 -0.45 0.00 0.00 0.00 173.10 173.60 3baq s SER 76 N 1.01 6.35 0.43 1.64 0.15 0.19 -4.76 113.70 118.70 3baq s SER 76 Ca 0.22 0.41 0.21 0.00 0.70 0.00 0.00 55.95 57.49 3baq s SER 76 Cb -0.15 -2.02 0.95 0.00 -1.71 0.00 0.00 66.02 63.09 3baq s SER 76 CO 0.09 0.35 1.86 1.56 1.20 0.00 0.00 173.24 178.30 3baq h GLN 77 N 4.51 0.00 -5.55 5.44 1.08 -1.92 0.81 115.11 119.49 3baq h GLN 77 Ca -0.52 0.00 -0.44 0.00 -1.45 0.00 0.00 58.65 56.23 3baq h GLN 77 Cb 1.21 0.00 -0.19 0.00 -0.05 0.00 0.00 27.48 28.46 3baq h GLN 77 CO 0.62 0.27 -0.77 0.95 -0.95 0.00 0.00 178.83 178.96 3baq s THR 78 N -3.87 1.43 -0.76 -0.54 -4.23 -1.26 -4.82 115.64 101.58 3baq s THR 78 Ca -0.01 -1.72 -0.19 0.00 -1.18 0.00 0.00 61.69 58.58 3baq s THR 78 Cb 0.12 -1.57 0.11 0.00 1.34 0.00 0.00 72.50 72.51 3baq s THR 78 CO 0.65 -0.37 0.94 -2.16 -0.54 0.00 0.00 174.62 173.15 3baq s PRO 79 N -2.61 3.32 0.00 3.99 0.04 -1.26 -4.73 135.00 133.75 3baq s PRO 79 Ca 0.09 -1.45 0.00 0.00 0.04 0.00 0.00 61.00 59.68 3baq s PRO 79 Cb -0.06 -4.52 0.00 0.00 0.04 0.00 0.00 34.50 29.96 3baq s PRO 79 CO 0.04 -1.69 0.00 0.27 0.04 0.00 0.00 177.00 175.66 3baq n ASN 80 N 6.60 1.84 0.24 6.66 0.23 -1.26 -4.96 115.26 124.61 3baq n ASN 80 Ca 0.07 -0.67 0.16 0.00 -0.53 0.00 0.00 54.58 53.61 3baq n ASN 80 Cb 0.46 0.00 0.86 0.00 -2.08 0.00 0.00 39.78 39.02 3baq n ASN 80 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 3baq h GLU 81 N 0.00 0.00 -0.00 -3.83 4.11 -1.98 0.54 114.58 113.41 3baq h GLU 81 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3baq h GLU 81 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3baq h GLU 81 CO 0.00 0.00 -0.03 0.39 0.07 0.00 0.00 179.01 179.44 3baq n GLU 82 N -3.83 0.37 -0.05 1.06 1.02 -1.26 -3.56 120.64 114.38 3baq n GLU 82 Ca -0.00 -0.03 0.09 0.00 -0.02 0.00 0.00 57.16 57.20 3baq n GLU 82 Cb 0.22 -1.50 0.10 0.00 -0.02 0.00 0.00 31.44 30.24 3baq n GLU 82 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3baq s LEU 84 N -1.42 4.32 0.10 0.00 1.43 -1.23 -4.44 118.68 117.43 3baq s LEU 84 Ca 0.24 0.86 0.08 0.00 -1.03 0.00 0.00 54.13 54.28 3baq s LEU 84 Cb 0.16 -2.69 -0.03 0.00 0.03 0.00 0.00 46.19 43.65 3baq s LEU 84 CO 0.23 0.06 -0.20 -0.36 0.23 0.00 0.00 176.35 176.31 3baq s PHE 85 N 0.29 1.74 -0.39 0.29 0.40 -0.36 -1.25 117.98 118.70 3baq s PHE 85 Ca 0.26 -0.42 -0.21 0.00 -0.60 0.00 0.00 56.93 55.96 3baq s PHE 85 Cb -0.16 -0.96 0.01 0.00 0.51 0.00 0.00 43.02 42.43 3baq s PHE 85 CO 0.11 0.19 0.64 -0.51 0.70 0.00 0.00 175.22 176.35 3baq s LEU 86 N -1.86 4.36 -0.30 -0.37 1.43 0.58 -0.38 118.68 122.15 3baq s LEU 86 Ca 0.06 -0.08 -0.21 0.00 -1.03 0.00 0.00 54.13 52.87 3baq s LEU 86 Cb -0.10 -2.76 -0.01 0.00 0.03 0.00 0.00 46.19 43.35 3baq s LEU 86 CO 0.04 -0.68 0.68 -0.70 0.23 0.00 0.00 176.35 175.92 3baq s GLU 87 N 2.77 3.93 0.07 1.70 2.12 -0.37 -1.47 118.70 127.45 3baq s GLU 87 Ca 0.24 0.41 0.04 0.00 0.36 0.00 0.00 54.97 56.01 3baq s GLU 87 Cb -0.14 -3.72 -0.03 0.00 0.26 0.00 0.00 34.13 30.49 3baq s GLU 87 CO 0.17 -0.60 -0.11 1.03 -0.54 0.00 0.00 175.26 175.21 3baq s ARG 88 N 2.72 0.75 0.45 4.30 1.81 -0.10 -4.66 118.95 124.22 3baq s ARG 88 Ca 0.28 -0.98 -0.22 0.00 -1.72 0.00 0.00 55.73 53.09 3baq s ARG 88 Cb -0.15 -0.58 -0.09 0.00 -0.45 0.00 0.00 34.95 33.68 3baq s ARG 88 CO 0.12 0.11 1.04 -1.17 -0.68 0.00 0.00 175.30 174.72 3baq s LEU 89 N -1.95 3.96 -0.03 2.53 2.96 -0.06 -0.07 118.68 126.03 3baq s LEU 89 Ca -0.01 1.95 -0.04 0.00 -0.22 0.00 0.00 54.13 55.81 3baq s LEU 89 Cb -0.07 -4.42 0.01 0.00 0.50 0.00 0.00 46.19 42.20 3baq s LEU 89 CO 0.01 -0.64 0.10 -0.70 -1.32 0.00 0.00 176.35 173.80 3baq s GLU 90 N -2.95 0.18 -0.98 1.98 2.56 0.66 -4.80 118.70 115.36 3baq s GLU 90 Ca 0.63 0.01 -0.00 0.00 0.00 0.00 0.00 54.97 55.61 3baq s GLU 90 Cb -0.18 0.08 0.00 0.00 2.00 0.00 0.00 34.13 36.04 3baq s GLU 90 CO 0.22 -0.03 0.03 0.39 -0.56 0.00 0.00 175.26 175.31 3baq n GLU 91 N 2.70 -2.37 -2.31 4.30 1.02 -1.26 -1.02 120.64 121.71 3baq n GLU 91 Ca -0.15 0.54 -0.21 0.00 -0.02 0.00 0.00 57.16 57.33 3baq n GLU 91 Cb 0.58 -5.14 -0.02 0.00 -0.02 0.00 0.00 31.44 26.84 3baq n GLU 91 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3baq n ASN 92 N -1.81 -5.87 0.00 1.62 4.13 -1.26 -4.62 115.26 107.44 3baq n ASN 92 Ca -0.13 0.04 0.00 0.00 1.68 0.00 0.00 54.58 56.18 3baq n ASN 92 Cb 0.60 -4.92 0.00 0.00 -1.54 0.00 0.00 39.78 33.92 3baq n ASN 92 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 3baq n HIS 93 N -3.82 -1.21 -2.56 3.10 -0.00 -0.19 -5.15 115.22 105.38 3baq n HIS 93 Ca -0.24 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.24 3baq n HIS 93 Cb 0.69 0.24 0.04 0.00 -0.00 0.00 0.00 29.99 30.96 3baq n HIS 93 CO 0.00 0.00 0.00 0.71 -0.00 0.00 0.00 176.34 177.05 3baq s TYR 94 N -1.50 3.07 -0.12 1.57 2.02 -0.24 -4.84 117.35 117.31 3baq s TYR 94 Ca 0.00 0.32 -0.04 0.00 -0.37 0.00 0.00 57.07 56.98 3baq s TYR 94 Cb 0.00 -2.73 -0.04 0.00 -0.40 0.00 0.00 41.96 38.79 3baq s TYR 94 CO 0.00 -0.85 0.03 -0.80 -1.57 0.00 0.00 175.55 172.37 3baq s ASN 95 N -4.36 5.44 0.26 2.29 -0.87 0.12 -0.24 114.94 117.58 3baq s ASN 95 Ca 0.55 0.14 0.11 0.00 -1.57 0.00 0.00 52.86 52.10 3baq s ASN 95 Cb -0.10 -1.71 -0.05 0.00 -0.02 0.00 0.00 41.25 39.37 3baq s ASN 95 CO 0.41 0.31 -0.20 0.42 -2.57 0.00 0.00 177.10 175.48 3baq s THR 96 N -0.47 2.38 -0.23 1.60 -4.23 0.90 -1.12 115.64 114.47 3baq s THR 96 Ca 0.09 -2.36 -0.02 0.00 -1.18 0.00 0.00 61.69 58.22 3baq s THR 96 Cb -0.12 -2.25 0.07 0.00 1.34 0.00 0.00 72.50 71.54 3baq s THR 96 CO 0.02 -0.40 0.05 -0.31 -0.54 0.00 0.00 174.62 173.44 3baq s TYR 97 N -2.50 1.26 -0.14 3.99 2.02 -1.26 -0.92 117.35 119.80 3baq s TYR 97 Ca 0.28 -1.14 -0.09 0.00 -0.37 0.00 0.00 57.07 55.75 3baq s TYR 97 Cb -0.05 -1.23 -0.04 0.00 -0.40 0.00 0.00 41.96 40.24 3baq s TYR 97 CO 0.14 -0.70 0.16 0.42 -1.57 0.00 0.00 175.55 174.00 3baq s ILE 98 N 1.78 5.44 -0.02 2.71 1.01 -0.54 -1.12 121.20 130.46 3baq s ILE 98 Ca 0.02 0.26 -0.33 0.00 0.00 0.00 0.00 60.65 60.60 3baq s ILE 98 Cb -0.17 -3.45 -0.11 0.00 0.01 0.00 0.00 42.46 38.74 3baq s ILE 98 CO -0.14 0.56 1.89 -0.24 0.00 0.00 0.00 174.94 177.02 3baq n SER 99 N 2.45 3.71 -0.12 3.58 2.88 -0.17 -0.30 113.62 125.65 3baq n SER 99 Ca -0.18 0.96 -0.10 0.00 -1.33 0.00 0.00 58.87 58.22 3baq n SER 99 Cb 0.54 -1.44 -0.02 0.00 -0.75 0.00 0.00 64.21 62.54 3baq n SER 99 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 3baq h LYS 100 N 9.43 0.58 -0.62 -1.46 3.64 -1.50 0.14 116.57 126.78 3baq h LYS 100 Ca -0.49 -0.14 0.04 0.00 -1.27 0.00 0.00 60.65 58.80 3baq h LYS 100 Cb 1.26 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.97 3baq h LYS 100 CO 0.94 0.62 0.41 -0.22 -2.27 0.00 0.00 179.45 178.93 3baq h LYS 101 N 0.44 0.67 -0.40 1.90 3.64 -1.77 -2.31 116.57 118.74 3baq h LYS 101 Ca 0.11 -0.04 -0.19 0.00 -1.27 0.00 0.00 60.65 59.26 3baq h LYS 101 Cb 0.30 -0.15 -0.12 0.00 -0.41 0.00 0.00 32.23 31.86 3baq h LYS 101 CO 0.00 0.44 -0.01 0.72 -2.27 0.00 0.00 179.45 178.33 3baq n HIS 102 N -4.47 1.25 -0.32 1.91 8.25 -1.06 -4.75 115.22 116.03 3baq n HIS 102 Ca 0.08 -1.56 0.08 0.00 -0.26 0.00 0.00 57.72 56.06 3baq n HIS 102 Cb 0.16 -0.52 0.29 0.00 1.12 0.00 0.00 29.99 31.04 3baq n HIS 102 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3baq h ALA 103 N 1.07 1.62 0.00 -1.41 0.00 -0.13 -0.57 119.26 119.84 3baq h ALA 103 Ca 0.24 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.16 3baq h ALA 103 Cb 1.75 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.35 3baq h ALA 103 CO 0.44 0.15 0.00 1.05 0.00 0.00 0.00 179.25 180.88 3baq h GLU 104 N 0.90 0.00 -0.02 0.00 9.09 -1.85 -1.70 114.58 121.00 3baq h GLU 104 Ca 0.47 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.88 3baq h GLU 104 Cb 0.53 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.63 3baq h GLU 104 CO -0.23 0.00 -0.12 1.63 0.05 0.00 0.00 179.01 180.34 3baq n LYS 105 N -2.84 1.75 -3.69 1.06 5.02 -0.23 -4.97 118.16 114.26 3baq n LYS 105 Ca -0.00 -1.30 -0.22 0.00 -2.02 0.00 0.00 58.31 54.76 3baq n LYS 105 Cb 0.19 -1.47 0.03 0.00 -0.02 0.00 0.00 35.03 33.76 3baq n LYS 105 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3baq n ASN 106 N 0.51 -1.84 -4.59 4.39 4.13 -0.64 -4.95 115.26 112.27 3baq n ASN 106 Ca 0.14 -0.85 -0.40 0.00 1.68 0.00 0.00 54.58 55.15 3baq n ASN 106 Cb 0.47 -3.97 -0.09 0.00 -1.54 0.00 0.00 39.78 34.66 3baq n ASN 106 CO 0.00 0.00 0.00 0.26 0.28 0.00 0.00 177.26 177.80 3baq s TRP 107 N -3.66 3.23 0.23 3.10 0.52 -1.25 -4.48 118.94 116.62 3baq s TRP 107 Ca 0.08 0.31 0.07 0.00 0.02 0.00 0.00 56.10 56.58 3baq s TRP 107 Cb -0.02 -2.68 -0.04 0.00 -1.15 0.00 0.00 33.47 29.58 3baq s TRP 107 CO 0.82 -0.34 0.13 -0.06 0.02 0.00 0.00 176.95 177.53 3baq s PHE 108 N 2.15 3.03 0.10 -1.98 0.40 -1.26 -1.00 117.98 119.42 3baq s PHE 108 Ca 0.16 -0.11 -0.30 0.00 -0.60 0.00 0.00 56.93 56.08 3baq s PHE 108 Cb -0.16 -1.39 -0.06 0.00 0.51 0.00 0.00 43.02 41.92 3baq s PHE 108 CO 0.11 0.53 1.10 0.08 0.70 0.00 0.00 175.22 177.74 3baq s VAL 109 N -2.03 4.18 -0.01 -0.44 1.01 -0.27 -4.55 120.40 118.28 3baq s VAL 109 Ca 0.32 1.69 -0.27 0.00 0.00 0.00 0.00 61.98 63.71 3baq s VAL 109 Cb -0.08 -4.08 0.06 0.00 0.00 0.00 0.00 36.38 32.28 3baq s VAL 109 CO 0.23 0.20 0.61 -0.83 0.00 0.00 0.00 175.10 175.32 3baq s GLY 110 N 0.53 -0.52 -0.05 4.51 0.00 -1.26 -4.47 107.32 106.07 3baq s GLY 110 Ca 0.53 1.02 0.05 0.00 0.00 0.00 0.00 44.72 46.33 3baq s GLY 110 CO 0.31 0.69 -0.22 1.08 0.00 0.00 0.00 173.10 174.96 3baq s LEU 111 N -1.51 2.00 0.91 0.66 1.43 -0.60 -0.39 118.68 121.19 3baq s LEU 111 Ca -0.09 -0.44 -0.12 0.00 -1.03 0.00 0.00 54.13 52.45 3baq s LEU 111 Cb -0.01 -1.19 0.14 0.00 0.03 0.00 0.00 46.19 45.16 3baq s LEU 111 CO 0.05 0.21 1.13 -0.54 0.23 0.00 0.00 176.35 177.43 3baq s LYS 112 N -0.10 1.11 0.55 1.70 1.02 0.76 -4.44 119.74 120.35 3baq s LYS 112 Ca -0.03 0.32 0.30 0.00 0.02 0.00 0.00 55.97 56.58 3baq s LYS 112 Cb -0.13 -1.83 1.62 0.00 -0.52 0.00 0.00 37.83 36.97 3baq s LYS 112 CO 0.03 -2.22 2.13 0.87 -0.92 0.00 0.00 175.35 175.24 3baq h LYS 113 N -1.52 0.00 -0.29 1.68 1.57 -1.87 -1.66 116.57 114.48 3baq h LYS 113 Ca -0.51 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 3baq h LYS 113 Cb 1.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.64 3baq h LYS 113 CO 0.62 0.08 0.00 0.27 -0.57 0.00 0.00 179.45 179.84 3baq n ASN 114 N -3.56 1.72 0.00 0.86 0.23 -1.26 -4.67 115.26 108.59 3baq n ASN 114 Ca -0.02 -1.92 0.00 0.00 -0.53 0.00 0.00 54.58 52.11 3baq n ASN 114 Cb 0.20 -0.19 0.00 0.00 -2.08 0.00 0.00 39.78 37.71 3baq n ASN 114 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3baq n GLY 115 N 1.05 1.19 3.87 4.83 0.00 -0.63 -4.98 105.19 110.52 3baq n GLY 115 Ca 0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.83 3baq n GLY 115 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3baq s SER 116 N -3.10 6.60 0.40 1.61 1.04 -1.26 -0.06 113.70 118.92 3baq s SER 116 Ca 0.00 1.17 -0.23 0.00 0.48 0.00 0.00 55.95 57.37 3baq s SER 116 Cb 0.00 -2.33 -0.10 0.00 0.10 0.00 0.00 66.02 63.69 3baq s SER 116 CO 0.00 -0.33 1.00 0.00 0.98 0.00 0.00 173.24 174.89 3baq s LYS 118 N -2.66 3.68 0.02 0.00 1.02 0.47 -4.75 119.74 117.53 3baq s LYS 118 Ca 0.58 0.63 -0.12 0.00 0.02 0.00 0.00 55.97 57.08 3baq s LYS 118 Cb -0.18 -2.20 -0.06 0.00 -0.52 0.00 0.00 37.83 34.88 3baq s LYS 118 CO 0.22 -0.36 0.39 1.03 -0.92 0.00 0.00 175.35 175.71 3baq s ARG 119 N -4.69 3.82 0.19 1.68 0.52 -1.26 -4.66 118.95 114.54 3baq s ARG 119 Ca 0.54 0.27 -0.23 0.00 -0.52 0.00 0.00 55.73 55.79 3baq s ARG 119 Cb -0.11 -3.12 0.10 0.00 0.52 0.00 0.00 34.95 32.34 3baq s ARG 119 CO 0.45 0.64 1.51 0.41 0.02 0.00 0.00 175.30 178.33 3baq n GLY 120 N 1.45 -2.25 0.34 -3.53 0.00 0.18 -0.56 105.19 100.81 3baq n GLY 120 Ca -0.12 1.12 0.20 0.00 0.00 0.00 0.00 46.02 47.22 3baq n GLY 120 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3baq h PRO 121 N 0.00 0.00 -0.54 1.61 0.11 -1.84 -1.23 132.00 130.11 3baq h PRO 121 Ca 0.26 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.37 3baq h PRO 121 Cb 0.50 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.61 3baq h PRO 121 CO -0.95 0.00 0.00 0.54 -0.21 0.00 0.00 178.00 177.38 3baq n ARG 122 N -3.11 2.53 -4.09 1.05 5.12 0.27 -4.92 116.66 113.51 3baq n ARG 122 Ca -0.02 -2.35 -0.23 0.00 -1.93 0.00 0.00 57.85 53.32 3baq n ARG 122 Cb 0.20 -1.52 -0.04 0.00 -1.16 0.00 0.00 32.46 29.93 3baq n ARG 122 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 3baq s THR 123 N -1.28 4.53 -0.17 0.55 -4.23 -0.47 -4.90 115.64 109.68 3baq s THR 123 Ca 0.43 -1.28 -0.32 0.00 -1.18 0.00 0.00 61.69 59.34 3baq s THR 123 Cb 0.23 -3.42 0.14 0.00 1.34 0.00 0.00 72.50 70.80 3baq s THR 123 CO 0.31 -0.28 1.13 -1.38 -0.54 0.00 0.00 174.62 173.86 3baq s HIS 124 N -2.02 -0.21 0.41 3.99 -3.43 -1.26 -4.84 115.29 107.94 3baq s HIS 124 Ca 0.32 0.23 -0.25 0.00 -0.80 0.00 0.00 55.06 54.57 3baq s HIS 124 Cb -0.09 0.50 -0.11 0.00 -1.43 0.00 0.00 32.58 31.46 3baq s HIS 124 CO 0.25 -0.26 1.08 0.66 -2.00 0.00 0.00 174.74 174.47 3baq n TYR 125 N 0.19 1.44 0.00 0.38 4.01 -1.26 -2.88 117.16 119.04 3baq n TYR 125 Ca -0.04 0.55 0.00 0.00 -0.16 0.00 0.00 57.90 58.26 3baq n TYR 125 Cb 0.59 -2.27 0.00 0.00 -0.31 0.00 0.00 39.34 37.35 3baq n TYR 125 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3baq n GLY 126 N 1.09 2.34 3.85 2.72 0.00 -1.26 -5.08 105.19 108.85 3baq n GLY 126 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 3baq n GLY 126 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3baq s GLN 127 N -0.71 3.93 0.23 1.61 -0.21 -1.14 -4.99 119.66 118.38 3baq s GLN 127 Ca 0.00 0.71 0.17 0.00 0.02 0.00 0.00 55.36 56.26 3baq s GLN 127 Cb 0.00 -2.32 0.04 0.00 1.00 0.00 0.00 33.01 31.73 3baq s GLN 127 CO 0.00 -0.04 1.27 0.87 -2.12 0.00 0.00 175.29 175.27 3baq h LYS 128 N 1.52 0.00 0.00 2.91 1.79 -1.97 -3.29 116.57 117.53 3baq h LYS 128 Ca -0.47 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 57.98 3baq h LYS 128 Cb 1.18 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.83 3baq h LYS 128 CO 0.63 0.35 -0.07 0.00 -1.08 0.00 0.00 179.45 179.29 3baq h ALA 129 N 1.57 1.39 -0.01 3.86 0.00 -1.94 -2.66 119.26 121.47 3baq h ALA 129 Ca -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.80 3baq h ALA 129 Cb 1.36 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.14 3baq h ALA 129 CO 0.05 0.09 -0.06 0.44 0.00 0.00 0.00 179.25 179.77 3baq n ILE 130 N -3.74 0.00 -3.06 0.00 -5.35 -1.24 -1.55 119.36 104.42 3baq n ILE 130 Ca -0.02 -0.24 -0.42 0.00 -0.27 0.00 0.00 62.75 61.80 3baq n ILE 130 Cb 0.17 0.55 -0.06 0.00 -1.74 0.00 0.00 39.64 38.55 3baq n ILE 130 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3baq s LEU 131 N -2.11 4.25 0.25 7.28 1.43 -1.00 -4.43 118.68 124.34 3baq s LEU 131 Ca 0.34 0.13 0.12 0.00 -1.03 0.00 0.00 54.13 53.69 3baq s LEU 131 Cb 0.21 -2.85 -0.05 0.00 0.03 0.00 0.00 46.19 43.52 3baq s LEU 131 CO 0.37 -0.67 -0.21 -0.36 0.23 0.00 0.00 176.35 175.71 3baq s PHE 132 N 2.86 2.28 -0.08 0.29 0.40 -0.28 -1.23 117.98 122.23 3baq s PHE 132 Ca 0.26 -0.34 0.00 0.00 -0.60 0.00 0.00 56.93 56.25 3baq s PHE 132 Cb -0.14 -1.04 0.02 0.00 0.51 0.00 0.00 43.02 42.37 3baq s PHE 132 CO 0.16 0.63 -0.06 -1.17 0.70 0.00 0.00 175.22 175.49 3baq s LEU 133 N -3.20 1.15 -0.58 -0.37 2.96 -0.01 0.13 118.68 118.77 3baq s LEU 133 Ca 0.26 -0.21 -0.28 0.00 -0.22 0.00 0.00 54.13 53.69 3baq s LEU 133 Cb -0.06 -0.65 0.02 0.00 0.50 0.00 0.00 46.19 46.00 3baq s LEU 133 CO 0.13 -0.10 1.31 -2.16 -1.32 0.00 0.00 176.35 174.21 3baq s PRO 134 N 1.41 3.39 0.02 0.98 0.04 -1.26 -1.06 135.00 138.53 3baq s PRO 134 Ca -0.02 0.34 -0.01 0.00 0.04 0.00 0.00 61.00 61.34 3baq s PRO 134 Cb -0.13 -4.08 -0.04 0.00 0.04 0.00 0.00 34.50 30.29 3baq s PRO 134 CO -0.04 -1.83 0.20 -0.51 0.04 0.00 0.00 177.00 174.86 3baq s LEU 135 N 5.55 4.36 0.63 -3.56 1.43 0.61 -4.88 118.68 122.82 3baq s LEU 135 Ca 0.47 0.31 -0.17 0.00 -1.03 0.00 0.00 54.13 53.71 3baq s LEU 135 Cb -0.09 -2.78 -0.01 0.00 0.03 0.00 0.00 46.19 43.33 3baq s LEU 135 CO 0.25 0.22 1.20 -2.16 0.23 0.00 0.00 176.35 176.08 3baq s PRO 136 N -2.21 2.75 0.00 1.29 0.04 -1.26 -0.31 135.00 135.30 3baq s PRO 136 Ca 0.31 1.76 0.31 0.00 0.04 0.00 0.00 61.00 63.42 3baq s PRO 136 Cb -0.13 -1.91 1.63 0.00 0.04 0.00 0.00 34.50 34.14 3baq s PRO 136 CO 0.23 -1.36 2.07 1.33 0.04 0.00 0.00 177.00 179.31