#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kaq s LYS 3 N 0.00 2.89 0.02 1.64 1.02 -1.26 -1.87 119.74 122.17 1kaq s LYS 3 Ca 0.00 1.12 0.05 0.00 0.02 0.00 0.00 55.97 57.16 1kaq s LYS 3 Cb 0.00 -4.33 -0.03 0.00 -0.52 0.00 0.00 37.83 32.95 1kaq s LYS 3 CO 0.00 -2.40 -0.10 0.42 -0.92 0.00 0.00 175.35 172.35 1kaq s ILE 4 N 8.49 3.36 -0.36 2.17 1.01 0.46 -0.68 121.20 135.65 1kaq s ILE 4 Ca 0.78 -0.91 -0.04 0.00 0.00 0.00 0.00 60.65 60.48 1kaq s ILE 4 Cb -0.18 -2.45 0.07 0.00 0.01 0.00 0.00 42.46 39.91 1kaq s ILE 4 CO 0.28 0.37 0.12 -0.83 0.00 0.00 0.00 174.94 174.87 1kaq s GLY 5 N -1.43 1.88 -0.06 6.18 0.00 -0.95 -0.19 107.32 112.75 1kaq s GLY 5 Ca 0.16 -2.08 -0.30 0.00 0.00 0.00 0.00 44.72 42.50 1kaq s GLY 5 CO 0.07 0.86 1.35 -0.42 0.00 0.00 0.00 173.10 174.96 1kaq s ILE 6 N 1.25 3.96 -0.67 0.90 1.01 0.75 -1.12 121.20 127.27 1kaq s ILE 6 Ca 0.01 1.27 0.05 0.00 0.00 0.00 0.00 60.65 61.98 1kaq s ILE 6 Cb -0.21 -3.82 0.25 0.00 0.01 0.00 0.00 42.46 38.70 1kaq s ILE 6 CO -0.01 -0.04 0.81 0.33 0.00 0.00 0.00 174.94 176.02 1kaq n PHE 7 N 5.85 3.56 -1.71 3.97 7.35 0.37 -0.36 117.46 136.49 1kaq n PHE 7 Ca 0.13 -4.04 -0.35 0.00 -0.76 0.00 0.00 57.45 52.43 1kaq n PHE 7 Cb 0.44 -0.61 0.06 0.00 0.35 0.00 0.00 39.48 39.73 1kaq n PHE 7 CO 0.00 0.00 0.00 0.20 -0.76 0.00 0.00 176.76 176.20 1kaq s GLY 8 N -2.44 2.51 0.00 7.13 0.00 -1.26 -2.95 107.32 110.31 1kaq s GLY 8 Ca 0.39 0.91 0.00 0.00 0.00 0.00 0.00 44.72 46.03 1kaq s GLY 8 CO -0.00 1.31 0.00 0.61 0.00 0.00 0.00 173.10 175.02 1kaq n GLY 9 N 0.36 0.98 0.05 0.20 0.00 -0.52 -4.91 105.19 101.36 1kaq n GLY 9 Ca 0.13 -0.71 0.12 0.00 0.00 0.00 0.00 46.02 45.56 1kaq n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1kaq n THR 10 N -0.16 0.25 -4.07 2.61 -2.24 -1.26 -2.79 114.28 106.62 1kaq n THR 10 Ca 0.00 -0.25 -0.45 0.00 -2.27 0.00 0.00 64.05 61.08 1kaq n THR 10 Cb 0.00 0.04 0.02 0.00 -2.10 0.00 0.00 70.33 68.29 1kaq n THR 10 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 1kaq n PHE 11 N -2.02 -1.38 -3.78 4.78 3.01 -1.26 -4.76 117.46 112.05 1kaq n PHE 11 Ca 0.03 0.10 -0.28 0.00 1.01 0.00 0.00 57.45 58.31 1kaq n PHE 11 Cb 0.43 -2.69 -0.11 0.00 -0.01 0.00 0.00 39.48 37.10 1kaq n PHE 11 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1kaq n ASP 12 N -2.10 2.85 -3.85 4.37 2.03 -1.26 -3.01 116.55 115.59 1kaq n ASP 12 Ca -0.13 -3.18 -0.15 0.00 0.52 0.00 0.00 54.79 51.86 1kaq n ASP 12 Cb 0.56 -0.73 0.07 0.00 -0.72 0.00 0.00 41.12 40.30 1kaq n ASP 12 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 1kaq n PRO 13 N 1.83 0.39 -3.42 -0.67 -0.04 -1.26 -4.70 135.00 127.13 1kaq n PRO 13 Ca 0.22 -1.97 -0.34 0.00 -0.04 0.00 0.00 63.50 61.37 1kaq n PRO 13 Cb 0.37 -0.33 -0.06 0.00 -0.04 0.00 0.00 33.50 33.45 1kaq n PRO 13 CO 0.00 0.00 0.00 -2.14 -0.04 0.00 0.00 175.50 173.32 1kaq s PRO 14 N -4.04 3.89 0.35 0.54 0.02 -1.16 -4.68 135.00 129.92 1kaq s PRO 14 Ca 0.43 0.37 0.06 0.00 0.02 0.00 0.00 61.00 61.89 1kaq s PRO 14 Cb -0.03 -2.89 -0.03 0.00 0.02 0.00 0.00 34.50 31.58 1kaq s PRO 14 CO 0.28 0.46 0.24 -3.38 -0.33 0.00 0.00 177.00 174.28 1kaq s HIS 15 N -1.52 1.77 0.14 6.54 -3.43 -1.26 -4.77 115.29 112.75 1kaq s HIS 15 Ca 0.39 -1.58 -0.22 0.00 -0.80 0.00 0.00 55.06 52.84 1kaq s HIS 15 Cb -0.14 -0.82 0.00 0.00 -1.43 0.00 0.00 32.58 30.19 1kaq s HIS 15 CO 0.19 -0.74 1.65 -0.91 -2.00 0.00 0.00 174.74 172.94 1kaq h ASN 16 N 2.04 -0.59 -0.86 7.38 2.35 -1.39 -1.77 115.58 122.74 1kaq h ASN 16 Ca -0.27 0.11 0.32 0.00 -0.55 0.00 0.00 56.30 55.91 1kaq h ASN 16 Cb 1.24 0.28 -0.16 0.00 0.05 0.00 0.00 38.32 39.73 1kaq h ASN 16 CO 0.41 -0.23 0.31 0.61 -1.65 0.00 0.00 177.43 176.88 1kaq n GLY 17 N -1.33 -0.82 0.33 2.83 0.00 -1.26 0.10 105.19 105.04 1kaq n GLY 17 Ca -0.02 0.75 -0.15 0.00 0.00 0.00 0.00 46.02 46.59 1kaq n GLY 17 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1kaq h HIS 18 N 0.00 -0.73 -0.87 1.61 3.86 -1.68 -2.36 115.15 114.98 1kaq h HIS 18 Ca 0.66 -0.02 0.21 0.00 -1.16 0.00 0.00 60.37 60.07 1kaq h HIS 18 Cb 1.65 0.24 -0.12 0.00 1.06 0.00 0.00 27.41 30.23 1kaq h HIS 18 CO -0.15 -0.39 0.35 -0.07 0.86 0.00 0.00 177.93 178.52 1kaq h LEU 19 N -1.02 0.25 -0.17 2.43 3.38 0.84 -0.09 115.31 120.93 1kaq h LEU 19 Ca -0.08 0.16 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1kaq h LEU 19 Cb 0.66 0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.56 1kaq h LEU 19 CO 0.13 -0.02 -0.15 0.25 0.09 0.00 0.00 178.44 178.74 1kaq h LEU 20 N 0.36 0.43 -0.34 1.67 5.85 -0.86 -1.67 115.31 120.75 1kaq h LEU 20 Ca 0.54 -0.46 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 1kaq h LEU 20 Cb 1.02 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 1kaq h LEU 20 CO -0.54 0.80 0.10 0.24 -0.34 0.00 0.00 178.44 178.70 1kaq h MET 21 N 0.06 0.53 -0.20 1.25 2.86 -0.76 0.22 114.93 118.90 1kaq h MET 21 Ca 0.03 -0.12 0.00 0.00 -2.06 0.00 0.00 59.70 57.55 1kaq h MET 21 Cb 0.67 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 32.25 1kaq h MET 21 CO 0.04 0.57 0.13 0.00 1.06 0.00 0.00 176.91 178.70 1kaq h ALA 22 N 0.94 0.25 -0.01 6.32 0.00 -1.09 0.45 119.26 126.12 1kaq h ALA 22 Ca 0.11 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1kaq h ALA 22 Cb 0.26 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1kaq h ALA 22 CO -0.00 -0.25 -0.24 -0.97 0.00 0.00 0.00 179.25 177.79 1kaq h ASN 23 N 0.25 0.01 0.11 0.00 -0.73 -1.11 0.46 115.58 114.56 1kaq h ASN 23 Ca 0.07 -0.00 -0.22 0.00 1.87 0.00 0.00 56.30 58.02 1kaq h ASN 23 Cb -0.00 -0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.59 1kaq h ASN 23 CO -0.01 0.25 -1.06 -0.33 -0.37 0.00 0.00 177.43 175.90 1kaq h GLU 24 N 0.01 0.23 -0.79 6.67 4.39 -0.61 -3.20 114.58 121.28 1kaq h GLU 24 Ca -0.00 -0.39 0.04 0.00 0.34 0.00 0.00 59.36 59.35 1kaq h GLU 24 Cb 0.42 0.15 -0.05 0.00 -0.10 0.00 0.00 28.75 29.17 1kaq h GLU 24 CO 0.03 1.19 0.50 0.28 -1.16 0.00 0.00 179.01 179.84 1kaq h VAL 25 N -0.43 1.10 -0.78 3.13 2.07 0.11 -0.13 116.25 121.32 1kaq h VAL 25 Ca -0.22 -0.33 0.15 0.00 0.82 0.00 0.00 66.70 67.12 1kaq h VAL 25 Cb 1.62 0.06 -0.15 0.00 -1.52 0.00 0.00 31.29 31.30 1kaq h VAL 25 CO 0.07 0.17 -0.22 0.25 0.02 0.00 0.00 177.57 177.86 1kaq h LEU 26 N 0.96 -0.82 0.34 2.57 5.85 -0.14 0.16 115.31 124.23 1kaq h LEU 26 Ca 0.32 0.24 -0.02 0.00 0.84 0.00 0.00 57.88 59.26 1kaq h LEU 26 Cb 0.04 0.51 0.00 0.00 0.37 0.00 0.00 40.66 41.59 1kaq h LEU 26 CO -0.12 -0.27 -0.16 0.22 -0.34 0.00 0.00 178.44 177.77 1kaq h TYR 27 N -0.02 -0.42 -0.72 1.25 3.20 -1.35 -0.87 116.97 118.05 1kaq h TYR 27 Ca 0.36 -0.01 0.09 0.00 3.14 0.00 0.00 58.73 62.32 1kaq h TYR 27 Cb 0.58 0.14 -0.07 0.00 1.54 0.00 0.00 36.73 38.92 1kaq h TYR 27 CO -0.64 -0.11 0.36 0.37 -1.64 0.00 0.00 178.16 176.50 1kaq h GLN 28 N -1.00 0.59 -0.07 1.82 5.75 -0.56 -0.74 115.11 120.91 1kaq h GLN 28 Ca -0.05 -0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.42 1kaq h GLN 28 Cb 0.49 -0.13 0.00 0.00 1.07 0.00 0.00 27.48 28.91 1kaq h GLN 28 CO 0.08 0.39 0.00 0.00 -2.65 0.00 0.00 178.83 176.65 1kaq n ALA 29 N -2.41 2.58 -3.54 3.38 0.00 0.53 -4.93 120.51 116.13 1kaq n ALA 29 Ca 0.11 -0.36 -0.22 0.00 0.00 0.00 0.00 53.44 52.97 1kaq n ALA 29 Cb 0.27 -1.22 0.08 0.00 0.00 0.00 0.00 19.45 18.59 1kaq n ALA 29 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1kaq n GLY 30 N 1.04 -0.48 3.93 0.00 0.00 -0.28 -5.00 105.19 104.39 1kaq n GLY 30 Ca 0.17 0.21 -0.26 0.00 0.00 0.00 0.00 46.02 46.14 1kaq n GLY 30 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1kaq s LEU 31 N -6.98 3.27 -0.18 0.99 1.43 -0.34 -4.95 118.68 111.92 1kaq s LEU 31 Ca 0.46 0.59 -0.16 0.00 -1.03 0.00 0.00 54.13 53.99 1kaq s LEU 31 Cb -0.20 -3.41 -0.21 0.00 0.03 0.00 0.00 46.19 42.40 1kaq s LEU 31 CO 0.71 -1.05 0.23 0.47 0.23 0.00 0.00 176.35 176.94 1kaq n ASP 32 N -2.52 1.96 -3.72 2.29 8.00 0.14 -4.82 116.55 117.88 1kaq n ASP 32 Ca 0.04 0.34 -0.14 0.00 0.71 0.00 0.00 54.79 55.75 1kaq n ASP 32 Cb 0.58 -0.92 -0.09 0.00 -0.02 0.00 0.00 41.12 40.67 1kaq n ASP 32 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 1kaq s GLU 33 N -2.44 0.66 -0.03 -1.24 -1.05 -1.23 -4.90 118.70 108.47 1kaq s GLU 33 Ca -0.27 0.11 -0.09 0.00 -0.15 0.00 0.00 54.97 54.56 1kaq s GLU 33 Cb 0.07 0.30 -0.05 0.00 -0.44 0.00 0.00 34.13 34.01 1kaq s GLU 33 CO 0.65 -0.16 0.27 0.42 0.95 0.00 0.00 175.26 177.39 1kaq s ILE 34 N -0.83 5.28 -0.28 1.83 -1.09 -0.49 -2.23 121.20 123.39 1kaq s ILE 34 Ca -0.09 0.38 -0.02 0.00 -2.23 0.00 0.00 60.65 58.69 1kaq s ILE 34 Cb -0.04 -3.56 0.04 0.00 -1.58 0.00 0.00 42.46 37.33 1kaq s ILE 34 CO 0.04 0.50 -0.02 0.26 -1.23 0.00 0.00 174.94 174.48 1kaq s TRP 35 N -1.16 3.21 -0.61 3.97 0.52 -0.27 -1.34 118.94 123.25 1kaq s TRP 35 Ca 0.23 -1.81 -0.26 0.00 0.02 0.00 0.00 56.10 54.28 1kaq s TRP 35 Cb -0.14 -2.09 0.04 0.00 -1.15 0.00 0.00 33.47 30.13 1kaq s TRP 35 CO 0.12 -0.79 1.13 -0.06 0.02 0.00 0.00 176.95 177.37 1kaq s PHE 36 N 1.27 2.59 -0.41 -1.98 0.40 0.11 -0.48 117.98 119.47 1kaq s PHE 36 Ca -0.04 0.13 -0.14 0.00 -0.60 0.00 0.00 56.93 56.28 1kaq s PHE 36 Cb -0.19 -4.41 0.03 0.00 0.51 0.00 0.00 43.02 38.96 1kaq s PHE 36 CO -0.02 -1.63 0.30 1.41 0.70 0.00 0.00 175.22 175.98 1kaq s MET 37 N 4.78 2.94 -0.02 0.44 1.75 -1.15 -1.79 119.30 126.25 1kaq s MET 37 Ca 0.36 -1.07 -0.20 0.00 -1.25 0.00 0.00 55.69 53.54 1kaq s MET 37 Cb -0.10 -3.96 -0.05 0.00 2.84 0.00 0.00 34.83 33.56 1kaq s MET 37 CO 0.20 -0.77 0.56 -2.14 -0.65 0.00 0.00 175.02 172.23 1kaq s PRO 38 N 1.66 4.29 0.50 4.11 0.02 -1.23 -1.43 135.00 142.91 1kaq s PRO 38 Ca 0.04 0.67 -0.21 0.00 0.02 0.00 0.00 61.00 61.52 1kaq s PRO 38 Cb -0.20 -3.34 -0.06 0.00 0.02 0.00 0.00 34.50 30.92 1kaq s PRO 38 CO 0.09 0.37 1.17 -0.80 -0.33 0.00 0.00 177.00 177.51 1kaq s ASN 39 N -0.16 5.86 -0.09 2.53 0.01 -1.12 -4.40 114.94 117.57 1kaq s ASN 39 Ca 0.30 2.31 -0.28 0.00 -0.71 0.00 0.00 52.86 54.49 1kaq s ASN 39 Cb -0.18 -2.60 -0.24 0.00 0.41 0.00 0.00 41.25 38.65 1kaq s ASN 39 CO 0.16 -1.13 0.97 -0.61 -1.51 0.00 0.00 177.10 174.98 1kaq h GLN 40 N 1.63 0.01 -3.09 -0.60 4.15 -1.90 -3.44 115.11 111.88 1kaq h GLN 40 Ca -0.50 -0.01 -0.33 0.00 0.77 0.00 0.00 58.65 58.58 1kaq h GLN 40 Cb 1.26 0.00 -0.37 0.00 0.21 0.00 0.00 27.48 28.59 1kaq h GLN 40 CO 0.58 0.81 -0.67 -1.50 -1.93 0.00 0.00 178.83 176.12 1kaq s ILE 41 N -3.03 -0.22 -0.00 2.39 2.07 -1.26 -4.81 121.20 116.34 1kaq s ILE 41 Ca -0.18 0.29 -0.34 0.00 -1.41 0.00 0.00 60.65 59.02 1kaq s ILE 41 Cb -0.01 -0.31 -0.12 0.00 0.13 0.00 0.00 42.46 42.14 1kaq s ILE 41 CO 0.69 0.09 1.77 -2.65 -1.91 0.00 0.00 174.94 172.93 1kaq n PRO 42 N 5.32 2.16 0.11 3.50 -0.02 -1.26 -1.81 135.00 143.00 1kaq n PRO 42 Ca -0.04 0.79 -0.13 0.00 -2.02 0.00 0.00 63.50 62.09 1kaq n PRO 42 Cb 0.50 -2.61 -0.07 0.00 -0.02 0.00 0.00 33.50 31.30 1kaq n PRO 42 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1kaq h PRO 43 N 8.05 -0.20 0.00 0.52 0.13 -1.91 -2.89 132.00 135.70 1kaq h PRO 43 Ca -0.47 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1kaq h PRO 43 Cb 1.27 0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1kaq h PRO 43 CO 0.93 -0.13 0.00 -2.39 -0.23 0.00 0.00 178.00 176.18 1kaq n HIS 44 N -5.18 0.00 -3.22 1.56 1.44 -1.26 -4.31 115.22 104.25 1kaq n HIS 44 Ca -0.08 0.00 -0.23 0.00 -2.01 0.00 0.00 57.72 55.40 1kaq n HIS 44 Cb 0.11 -0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.15 1kaq n HIS 44 CO 0.00 0.00 0.00 0.36 -2.81 0.00 0.00 176.34 173.89 1kaq n LYS 45 N -1.00 0.45 -3.57 -1.40 2.85 -1.09 -5.00 118.16 109.40 1kaq n LYS 45 Ca 0.19 -3.00 -0.30 0.00 -1.05 0.00 0.00 58.31 54.14 1kaq n LYS 45 Cb 0.09 -1.47 -0.08 0.00 -0.65 0.00 0.00 35.03 32.92 1kaq n LYS 45 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1kaq n GLN 46 N 2.23 2.50 0.00 -1.58 10.64 -1.25 -4.02 117.38 125.90 1kaq n GLN 46 Ca 0.24 -4.58 0.00 0.00 -1.83 0.00 0.00 57.00 50.83 1kaq n GLN 46 Cb 0.52 -2.31 0.00 0.00 -0.86 0.00 0.00 30.24 27.58 1kaq n GLN 46 CO 0.00 0.00 0.00 0.27 -1.83 0.00 0.00 177.06 175.50 1kaq n ASN 47 N 1.45 0.00 -4.94 2.61 0.23 -1.26 -5.08 115.26 108.27 1kaq n ASN 47 Ca 0.25 0.00 -0.27 0.00 -0.53 0.00 0.00 54.58 54.03 1kaq n ASN 47 Cb 0.38 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.05 1kaq n ASN 47 CO 0.00 0.00 0.00 -0.70 -0.93 0.00 0.00 177.26 175.63 1kaq s GLU 48 N 0.00 3.46 -1.17 -3.83 2.12 -1.26 -5.02 118.70 113.00 1kaq s GLU 48 Ca 0.00 -0.51 -0.06 0.00 0.36 0.00 0.00 54.97 54.76 1kaq s GLU 48 Cb 0.00 -2.93 0.24 0.00 0.26 0.00 0.00 34.13 31.70 1kaq s GLU 48 CO 0.00 0.49 1.76 -3.47 -0.54 0.00 0.00 175.26 173.51 1kaq n ASP 49 N -0.52 6.24 -3.54 -1.70 2.03 -1.26 -5.00 116.55 112.80 1kaq n ASP 49 Ca -0.06 -3.31 -0.39 0.00 0.52 0.00 0.00 54.79 51.55 1kaq n ASP 49 Cb 0.54 -1.34 -0.05 0.00 -0.72 0.00 0.00 41.12 39.55 1kaq n ASP 49 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kaq n TYR 50 N 2.10 1.77 0.00 -0.67 4.11 -1.26 -4.96 117.16 118.25 1kaq n TYR 50 Ca 0.37 -1.83 0.00 0.00 -0.00 0.00 0.00 57.90 56.45 1kaq n TYR 50 Cb 0.32 -1.69 0.00 0.00 -0.00 0.00 0.00 39.34 37.97 1kaq n TYR 50 CO 0.00 0.00 0.00 0.25 -0.00 0.00 0.00 176.86 177.11 1kaq n THR 51 N 5.67 0.00 0.00 -3.48 -2.24 -1.26 -4.50 114.28 108.47 1kaq n THR 51 Ca 0.48 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.26 1kaq n THR 51 Cb 0.35 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.58 1kaq n THR 51 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1kaq n ASP 52 N 0.00 0.00 0.00 3.42 8.00 -1.26 -4.78 116.55 121.92 1kaq n ASP 52 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1kaq n ASP 52 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1kaq n ASP 52 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1kaq n SER 53 N -0.48 0.00 -0.28 -2.24 2.88 -1.26 -4.64 113.62 107.60 1kaq n SER 53 Ca 0.00 0.00 0.03 0.00 -1.33 0.00 0.00 58.87 57.57 1kaq n SER 53 Cb 0.07 0.00 0.17 0.00 -0.75 0.00 0.00 64.21 63.70 1kaq n SER 53 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 1kaq h PHE 54 N 0.00 0.77 0.00 0.66 3.57 -1.97 0.17 116.94 120.14 1kaq h PHE 54 Ca 0.00 0.03 -0.11 0.00 3.53 0.00 0.00 57.97 61.42 1kaq h PHE 54 Cb 0.00 -0.23 -0.02 0.00 2.79 0.00 0.00 35.95 38.50 1kaq h PHE 54 CO 0.00 0.28 -0.51 0.45 -2.23 0.00 0.00 178.31 176.30 1kaq h HIS 55 N 0.70 0.00 -0.05 0.41 3.86 -1.91 -1.30 115.15 116.86 1kaq h HIS 55 Ca 0.39 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.58 1kaq h HIS 55 Cb 0.41 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.88 1kaq h HIS 55 CO -0.08 0.51 -0.06 0.00 0.86 0.00 0.00 177.93 179.16 1kaq h ARG 56 N 0.00 0.13 -0.03 2.45 3.08 -1.48 0.23 114.38 118.77 1kaq h ARG 56 Ca -0.01 -0.07 -0.04 0.00 0.07 0.00 0.00 59.98 59.93 1kaq h ARG 56 Cb 1.06 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.11 1kaq h ARG 56 CO 0.07 0.60 -0.18 0.28 -1.07 0.00 0.00 179.97 179.66 1kaq h VAL 57 N -0.32 1.15 0.16 2.04 2.07 -0.68 0.27 116.25 120.94 1kaq h VAL 57 Ca 0.01 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.83 1kaq h VAL 57 Cb 0.58 1.33 0.00 0.00 -1.52 0.00 0.00 31.29 31.68 1kaq h VAL 57 CO 0.01 0.20 -0.08 -0.33 0.02 0.00 0.00 177.57 177.40 1kaq h GLU 58 N 0.04 -0.20 -0.78 1.57 4.39 -0.98 -1.12 114.58 117.51 1kaq h GLU 58 Ca 0.01 0.01 0.08 0.00 0.34 0.00 0.00 59.36 59.80 1kaq h GLU 58 Cb 0.35 0.05 -0.05 0.00 -0.10 0.00 0.00 28.75 29.00 1kaq h GLU 58 CO 0.02 0.21 0.51 0.52 -1.16 0.00 0.00 179.01 179.12 1kaq h MET 59 N -0.72 0.73 -0.38 2.33 2.86 -0.30 -0.96 114.93 118.50 1kaq h MET 59 Ca -0.02 -0.04 -0.03 0.00 -2.06 0.00 0.00 59.70 57.54 1kaq h MET 59 Cb 0.51 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.99 1kaq h MET 59 CO 0.04 0.48 0.11 1.25 1.06 0.00 0.00 176.91 179.85 1kaq h LEU 60 N 0.75 0.55 -1.57 1.22 6.46 -0.35 -1.22 115.31 121.16 1kaq h LEU 60 Ca 0.35 -0.21 -0.02 0.00 -0.12 0.00 0.00 57.88 57.88 1kaq h LEU 60 Cb 0.37 -0.15 -0.01 0.00 -0.73 0.00 0.00 40.66 40.14 1kaq h LEU 60 CO -0.13 0.62 0.06 0.11 -0.62 0.00 0.00 178.44 178.48 1kaq h LYS 61 N 0.46 0.34 -0.13 1.25 1.57 0.11 -2.22 116.57 117.94 1kaq h LYS 61 Ca 0.12 -0.04 -0.22 0.00 -1.87 0.00 0.00 60.65 58.63 1kaq h LYS 61 Cb 0.27 -0.06 0.01 0.00 0.08 0.00 0.00 32.23 32.53 1kaq h LYS 61 CO -0.00 0.32 -0.79 -0.07 -0.57 0.00 0.00 179.45 178.34 1kaq h LEU 62 N 0.34 0.92 -0.98 2.94 3.38 -0.92 -2.80 115.31 118.19 1kaq h LEU 62 Ca 0.08 -0.64 0.00 0.00 0.09 0.00 0.00 57.88 57.41 1kaq h LEU 62 Cb 0.13 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.61 1kaq h LEU 62 CO -0.00 1.42 0.00 0.00 0.09 0.00 0.00 178.44 179.95 1kaq h ALA 63 N 0.52 1.00 -0.02 1.53 0.00 -0.66 -3.25 119.26 118.39 1kaq h ALA 63 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1kaq h ALA 63 Cb 1.42 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.21 1kaq h ALA 63 CO 0.16 0.00 0.00 0.44 0.00 0.00 0.00 179.25 179.85 1kaq n ILE 64 N -2.58 0.28 0.03 0.00 -5.35 -0.93 -4.75 119.36 106.05 1kaq n ILE 64 Ca 0.02 -0.64 -0.10 0.00 -0.27 0.00 0.00 62.75 61.75 1kaq n ILE 64 Cb 0.27 0.90 -0.04 0.00 -1.74 0.00 0.00 39.64 39.02 1kaq n ILE 64 CO 0.00 0.00 0.00 0.06 -1.76 0.00 0.00 176.55 174.85 1kaq h GLN 65 N 0.50 -0.15 0.00 6.28 3.07 -1.53 -2.66 115.11 120.62 1kaq h GLN 65 Ca 0.00 0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.75 1kaq h GLN 65 Cb 0.23 0.03 0.00 0.00 0.08 0.00 0.00 27.48 27.83 1kaq h GLN 65 CO 0.00 -0.10 0.00 -1.13 0.09 0.00 0.00 178.83 177.69 1kaq n SER 66 N -5.24 0.00 -4.16 0.06 3.41 -1.26 -4.40 113.62 102.03 1kaq n SER 66 Ca -0.05 0.29 -0.35 0.00 -0.26 0.00 0.00 58.87 58.51 1kaq n SER 66 Cb 0.16 -0.29 -0.14 0.00 -0.26 0.00 0.00 64.21 63.68 1kaq n SER 66 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 1kaq s ASN 67 N -2.58 4.89 0.36 4.04 3.04 -1.00 -4.98 114.94 118.71 1kaq s ASN 67 Ca 0.00 -1.34 0.13 0.00 0.04 0.00 0.00 52.86 51.69 1kaq s ASN 67 Cb 0.00 -1.71 0.96 0.00 -1.54 0.00 0.00 41.25 38.96 1kaq s ASN 67 CO 0.00 -0.28 1.77 -0.65 -3.04 0.00 0.00 177.10 174.91 1kaq h PRO 68 N 7.98 0.52 -0.00 0.43 0.11 -1.85 -0.54 132.00 138.65 1kaq h PRO 68 Ca -0.20 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.88 1kaq h PRO 68 Cb 1.06 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.05 1kaq h PRO 68 CO 0.54 0.35 -0.00 0.43 -0.21 0.00 0.00 178.00 179.10 1kaq n SER 69 N -4.70 0.42 -4.71 -2.05 7.64 -1.26 -4.76 113.62 104.20 1kaq n SER 69 Ca 0.24 -1.12 -0.35 0.00 1.01 0.00 0.00 58.87 58.65 1kaq n SER 69 Cb 0.74 -0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.85 1kaq n SER 69 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1kaq s PHE 70 N -2.01 3.32 -0.01 1.43 2.99 -0.21 -1.40 117.98 122.09 1kaq s PHE 70 Ca 0.45 0.22 0.02 0.00 0.00 0.00 0.00 56.93 57.61 1kaq s PHE 70 Cb 0.22 -1.98 0.00 0.00 0.00 0.00 0.00 43.02 41.26 1kaq s PHE 70 CO 0.36 0.37 -0.05 0.15 -0.00 0.00 0.00 175.22 176.05 1kaq s LYS 71 N -0.26 0.50 0.67 0.44 1.02 -0.45 -4.90 119.74 116.76 1kaq s LYS 71 Ca 0.08 -0.18 -0.14 0.00 0.02 0.00 0.00 55.97 55.76 1kaq s LYS 71 Cb -0.12 -0.50 0.00 0.00 -0.52 0.00 0.00 37.83 36.69 1kaq s LYS 71 CO 0.01 0.09 1.08 -1.17 -0.92 0.00 0.00 175.35 174.45 1kaq s LEU 72 N 0.05 3.32 -0.25 3.17 0.20 -1.26 0.04 118.68 123.95 1kaq s LEU 72 Ca -0.00 1.86 -0.03 0.00 0.69 0.00 0.00 54.13 56.65 1kaq s LEU 72 Cb -0.04 -4.53 0.14 0.00 -0.43 0.00 0.00 46.19 41.32 1kaq s LEU 72 CO -0.00 -1.55 0.40 -0.70 -0.29 0.00 0.00 176.35 174.20 1kaq s GLU 73 N -4.38 0.36 -0.14 1.98 2.56 -0.74 -4.74 118.70 113.60 1kaq s GLU 73 Ca 0.64 0.59 0.17 0.00 0.00 0.00 0.00 54.97 56.36 1kaq s GLU 73 Cb -0.18 -0.37 0.70 0.00 2.00 0.00 0.00 34.13 36.28 1kaq s GLU 73 CO 0.45 -0.63 1.61 1.28 -0.56 0.00 0.00 175.26 177.41 1kaq n LEU 74 N 5.37 4.78 -0.29 2.70 4.77 -1.26 -3.57 117.00 129.50 1kaq n LEU 74 Ca -0.04 -2.60 0.30 0.00 -0.03 0.00 0.00 56.01 53.64 1kaq n LEU 74 Cb 0.50 -0.58 0.67 0.00 -2.33 0.00 0.00 43.42 41.68 1kaq n LEU 74 CO 0.06 0.75 1.28 1.62 -1.33 0.00 0.00 177.39 179.77 1kaq h VAL 75 N 3.67 0.48 0.00 4.08 3.04 -1.95 0.92 116.25 126.48 1kaq h VAL 75 Ca 0.00 -0.04 -0.06 0.00 -1.01 0.00 0.00 66.70 65.58 1kaq h VAL 75 Cb 1.53 0.34 -0.01 0.00 -2.01 0.00 0.00 31.29 31.14 1kaq h VAL 75 CO 0.28 0.02 -0.32 -0.33 -1.01 0.00 0.00 177.57 176.21 1kaq h GLU 76 N 0.13 0.00 0.00 4.17 5.08 -1.81 -2.42 114.58 119.72 1kaq h GLU 76 Ca 0.54 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.90 1kaq h GLU 76 Cb 1.90 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.15 1kaq h GLU 76 CO -0.10 0.29 0.00 -1.33 -1.00 0.00 0.00 179.01 176.87 1kaq n MET 77 N -3.16 0.88 0.00 2.33 2.81 0.31 -3.78 117.12 116.51 1kaq n MET 77 Ca 0.03 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.92 1kaq n MET 77 Cb 0.65 -1.48 0.00 0.00 -0.71 0.00 0.00 33.22 31.68 1kaq n MET 77 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 1kaq n GLU 78 N -0.98 0.65 0.00 0.03 2.13 -0.83 -4.79 120.64 116.85 1kaq n GLU 78 Ca 0.20 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.02 1kaq n GLU 78 Cb 0.09 -1.22 0.00 0.00 0.27 0.00 0.00 31.44 30.58 1kaq n GLU 78 CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 1kaq n ARG 79 N 0.53 0.00 0.00 5.31 3.00 -1.25 -5.11 116.66 119.15 1kaq n ARG 79 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1kaq n ARG 79 Cb 0.28 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.74 1kaq n ARG 79 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1kaq n GLU 80 N 0.38 0.00 0.00 -0.14 1.02 -1.26 -4.99 120.64 115.65 1kaq n GLU 80 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1kaq n GLU 80 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1kaq n GLU 80 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1kaq n GLY 81 N 0.00 2.31 3.69 0.62 0.00 -1.26 -4.98 105.19 105.56 1kaq n GLY 81 Ca 0.00 -1.80 -0.44 0.00 0.00 0.00 0.00 46.02 43.78 1kaq n GLY 81 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1kaq n PRO 82 N 1.73 2.50 -2.26 1.61 -0.02 -1.26 -4.55 135.00 132.75 1kaq n PRO 82 Ca 0.00 0.91 -0.33 0.00 -2.02 0.00 0.00 63.50 62.05 1kaq n PRO 82 Cb 0.00 -2.75 -0.04 0.00 -0.02 0.00 0.00 33.50 30.69 1kaq n PRO 82 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1kaq s SER 83 N 2.21 5.71 -0.31 2.55 0.01 -0.75 -4.90 113.70 118.22 1kaq s SER 83 Ca 0.82 -1.62 -0.25 0.00 1.31 0.00 0.00 55.95 56.22 1kaq s SER 83 Cb -0.58 -2.58 0.01 0.00 0.21 0.00 0.00 66.02 63.08 1kaq s SER 83 CO 0.39 -2.31 0.86 -0.31 0.41 0.00 0.00 173.24 172.28 1kaq s TYR 84 N 8.28 3.19 0.32 2.43 4.12 -1.26 -4.30 117.35 130.13 1kaq s TYR 84 Ca 0.62 0.91 0.11 0.00 0.02 0.00 0.00 57.07 58.72 1kaq s TYR 84 Cb -0.01 -3.34 0.94 0.00 -1.52 0.00 0.00 41.96 38.03 1kaq s TYR 84 CO 0.06 -0.62 1.70 1.15 0.02 0.00 0.00 175.55 177.86 1kaq h THR 85 N 5.63 0.45 -0.72 -0.71 2.02 -1.93 0.19 112.91 117.85 1kaq h THR 85 Ca -0.23 -0.17 0.07 0.00 0.77 0.00 0.00 66.41 66.85 1kaq h THR 85 Cb 1.09 -0.07 -0.06 0.00 -1.74 0.00 0.00 68.15 67.36 1kaq h THR 85 CO 0.92 0.09 0.40 0.15 0.37 0.00 0.00 175.52 177.45 1kaq h PHE 86 N 0.48 0.73 -0.09 3.16 3.57 -1.92 0.38 116.94 123.24 1kaq h PHE 86 Ca 0.67 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 62.18 1kaq h PHE 86 Cb 1.36 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 39.87 1kaq h PHE 86 CO -0.02 0.33 0.02 -0.44 -2.23 0.00 0.00 178.31 175.97 1kaq h ASP 87 N 0.71 0.14 0.80 0.41 3.45 -1.03 -2.17 116.42 118.73 1kaq h ASP 87 Ca 0.33 -0.24 -0.04 0.00 0.43 0.00 0.00 57.03 57.51 1kaq h ASP 87 Cb 0.24 -0.04 0.01 0.00 -0.56 0.00 0.00 39.33 38.98 1kaq h ASP 87 CO -0.21 0.34 -0.39 0.74 -1.57 0.00 0.00 179.24 178.16 1kaq h THR 88 N -0.06 0.00 -0.94 0.35 2.02 -0.56 -2.39 112.91 111.32 1kaq h THR 88 Ca 0.03 -0.07 0.24 0.00 0.77 0.00 0.00 66.41 67.38 1kaq h THR 88 Cb 0.25 0.00 -0.13 0.00 -1.74 0.00 0.00 68.15 66.54 1kaq h THR 88 CO 0.00 0.00 0.47 0.58 0.37 0.00 0.00 175.52 176.94 1kaq h VAL 89 N -1.15 0.47 0.06 3.16 2.07 -0.36 0.22 116.25 120.72 1kaq h VAL 89 Ca -0.11 -0.15 0.01 0.00 0.82 0.00 0.00 66.70 67.27 1kaq h VAL 89 Cb 0.83 -0.01 -0.04 0.00 -1.52 0.00 0.00 31.29 30.54 1kaq h VAL 89 CO 0.18 0.08 -0.44 0.28 0.02 0.00 0.00 177.57 177.69 1kaq h SER 90 N 0.44 -1.34 -0.24 0.57 0.02 -1.21 0.02 113.55 111.80 1kaq h SER 90 Ca 0.60 0.14 0.06 0.00 -0.84 0.00 0.00 61.79 61.76 1kaq h SER 90 Cb 1.17 0.50 -0.07 0.00 0.14 0.00 0.00 62.40 64.14 1kaq h SER 90 CO -0.52 -0.45 -0.25 0.25 -1.14 0.00 0.00 176.83 174.71 1kaq h LEU 91 N -0.60 -0.81 -0.45 5.07 5.85 -0.27 -2.44 115.31 121.66 1kaq h LEU 91 Ca 0.00 0.14 0.09 0.00 0.84 0.00 0.00 57.88 58.95 1kaq h LEU 91 Cb 0.62 0.38 -0.08 0.00 0.37 0.00 0.00 40.66 41.94 1kaq h LEU 91 CO -0.26 -0.29 -0.09 -0.07 -0.34 0.00 0.00 178.44 177.39 1kaq h LEU 92 N -0.26 -0.38 -0.14 2.25 3.38 -0.24 0.20 115.31 120.11 1kaq h LEU 92 Ca 0.14 0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.24 1kaq h LEU 92 Cb 0.47 0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1kaq h LEU 92 CO -0.39 -0.13 0.09 0.29 0.09 0.00 0.00 178.44 178.38 1kaq n LYS 93 N -5.31 0.01 -0.11 1.13 5.02 -0.05 -1.27 118.16 117.58 1kaq n LYS 93 Ca 0.04 0.44 -0.22 0.00 -2.02 0.00 0.00 58.31 56.55 1kaq n LYS 93 Cb 0.24 -1.64 -0.10 0.00 -0.02 0.00 0.00 35.03 33.52 1kaq n LYS 93 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 1kaq n GLN 94 N -1.50 0.56 -0.15 1.97 7.27 0.65 -3.70 117.38 122.48 1kaq n GLN 94 Ca -0.00 0.47 0.02 0.00 0.07 0.00 0.00 57.00 57.55 1kaq n GLN 94 Cb 0.10 -1.66 0.30 0.00 2.41 0.00 0.00 30.24 31.39 1kaq n GLN 94 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1kaq h ARG 95 N -1.00 0.84 -2.72 3.69 3.08 -0.87 -3.31 114.38 114.09 1kaq h ARG 95 Ca -0.39 -0.05 -0.61 0.00 0.07 0.00 0.00 59.98 58.99 1kaq h ARG 95 Cb 1.29 -0.19 -0.41 0.00 0.08 0.00 0.00 29.97 30.74 1kaq h ARG 95 CO -0.24 0.56 -0.66 0.66 -1.07 0.00 0.00 179.97 179.23 1kaq n TYR 96 N -4.43 2.63 0.74 3.04 4.02 -0.40 -4.90 117.16 117.85 1kaq n TYR 96 Ca 0.06 -4.11 0.13 0.00 -0.01 0.00 0.00 57.90 53.97 1kaq n TYR 96 Cb 0.04 -0.48 0.49 0.00 -0.02 0.00 0.00 39.34 39.37 1kaq n TYR 96 CO 0.00 0.00 0.00 -2.30 -1.01 0.00 0.00 176.86 173.55 1kaq n PRO 97 N 1.77 0.13 0.00 -0.72 -0.02 -1.24 -3.52 135.00 131.40 1kaq n PRO 97 Ca 0.24 0.16 0.08 0.00 -2.02 0.00 0.00 63.50 61.96 1kaq n PRO 97 Cb 0.39 -1.66 0.06 0.00 -0.02 0.00 0.00 33.50 32.27 1kaq n PRO 97 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1kaq n ASN 98 N -1.88 2.25 -4.92 2.55 4.13 -1.26 -4.96 115.26 111.16 1kaq n ASN 98 Ca 0.06 -1.62 -0.31 0.00 1.68 0.00 0.00 54.58 54.39 1kaq n ASN 98 Cb 0.35 0.08 -0.04 0.00 -1.54 0.00 0.00 39.78 38.62 1kaq n ASN 98 CO 0.00 0.00 0.00 -1.81 0.28 0.00 0.00 177.26 175.73 1kaq s ASP 99 N -1.46 6.37 -0.30 6.41 1.01 -1.23 -4.09 116.67 123.38 1kaq s ASP 99 Ca 0.18 0.30 -0.19 0.00 0.71 0.00 0.00 52.55 53.55 1kaq s ASP 99 Cb 0.14 -1.97 -0.02 0.00 1.01 0.00 0.00 42.92 42.08 1kaq s ASP 99 CO 0.24 0.14 0.55 -1.58 0.21 0.00 0.00 175.17 174.73 1kaq s GLN 100 N -2.60 3.90 -0.09 8.23 0.74 -0.78 -4.92 119.66 124.13 1kaq s GLN 100 Ca 0.36 0.18 -0.00 0.00 0.05 0.00 0.00 55.36 55.95 1kaq s GLN 100 Cb -0.13 -3.72 -0.03 0.00 1.10 0.00 0.00 33.01 30.24 1kaq s GLN 100 CO 0.28 -0.50 -0.06 -0.51 -0.55 0.00 0.00 175.29 173.94 1kaq s LEU 101 N 2.43 3.17 0.02 3.68 1.43 -1.26 0.17 118.68 128.33 1kaq s LEU 101 Ca 0.22 -0.06 0.04 0.00 -1.03 0.00 0.00 54.13 53.30 1kaq s LEU 101 Cb -0.15 -1.71 -0.02 0.00 0.03 0.00 0.00 46.19 44.34 1kaq s LEU 101 CO 0.11 0.30 -0.12 -0.36 0.23 0.00 0.00 176.35 176.51 1kaq s PHE 102 N -0.45 1.09 -0.02 0.29 0.40 0.73 -4.19 117.98 115.83 1kaq s PHE 102 Ca 0.07 -0.29 -0.01 0.00 -0.60 0.00 0.00 56.93 56.10 1kaq s PHE 102 Cb -0.12 -0.67 -0.04 0.00 0.51 0.00 0.00 43.02 42.70 1kaq s PHE 102 CO 0.02 0.00 0.06 0.12 0.70 0.00 0.00 175.22 176.13 1kaq s PHE 103 N -0.62 3.25 -0.06 0.36 5.36 -0.57 0.27 117.98 125.97 1kaq s PHE 103 Ca 0.02 0.20 0.05 0.00 -0.96 0.00 0.00 56.93 56.24 1kaq s PHE 103 Cb -0.06 -1.74 -0.00 0.00 -0.34 0.00 0.00 43.02 40.87 1kaq s PHE 103 CO 0.00 0.54 -0.21 0.42 -1.46 0.00 0.00 175.22 174.52 1kaq s ILE 104 N -1.13 1.72 0.06 3.12 1.01 0.51 -0.89 121.20 125.60 1kaq s ILE 104 Ca 0.21 -0.86 -0.00 0.00 0.00 0.00 0.00 60.65 59.99 1kaq s ILE 104 Cb -0.12 -1.48 -0.04 0.00 0.01 0.00 0.00 42.46 40.84 1kaq s ILE 104 CO 0.11 0.49 -0.04 0.27 0.00 0.00 0.00 174.94 175.77 1kaq s ILE 105 N 0.08 0.30 0.39 2.92 -4.36 -0.72 -4.48 121.20 115.33 1kaq s ILE 105 Ca -0.07 -1.74 0.08 0.00 -0.26 0.00 0.00 60.65 58.65 1kaq s ILE 105 Cb -0.14 -1.43 -0.01 0.00 1.25 0.00 0.00 42.46 42.14 1kaq s ILE 105 CO 0.04 -0.93 0.47 -0.83 0.24 0.00 0.00 174.94 173.93 1kaq s GLY 106 N -2.80 1.88 0.07 6.27 0.00 -1.26 -2.69 107.32 108.80 1kaq s GLY 106 Ca 0.06 -1.66 -0.15 0.00 0.00 0.00 0.00 44.72 42.97 1kaq s GLY 106 CO -0.08 -1.52 0.83 0.00 0.00 0.00 0.00 173.10 172.33 1kaq n ALA 107 N -1.67 -0.30 -0.15 3.20 0.00 -1.26 -1.39 120.51 118.95 1kaq n ALA 107 Ca 0.04 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.87 1kaq n ALA 107 Cb 0.59 -0.01 0.00 0.00 0.00 0.00 0.00 19.45 20.03 1kaq n ALA 107 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1kaq n ASP 108 N -4.32 0.00 0.18 0.00 2.03 -1.26 0.85 116.55 114.03 1kaq n ASP 108 Ca 0.01 0.21 0.06 0.00 0.52 0.00 0.00 54.79 55.59 1kaq n ASP 108 Cb 0.12 -0.07 0.55 0.00 -0.72 0.00 0.00 41.12 41.00 1kaq n ASP 108 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1kaq h MET 109 N 0.00 0.15 -1.00 -0.67 2.86 -1.61 -1.99 114.93 112.67 1kaq h MET 109 Ca 0.00 -0.01 0.18 0.00 -2.06 0.00 0.00 59.70 57.80 1kaq h MET 109 Cb 0.00 -0.03 -0.10 0.00 0.06 0.00 0.00 31.60 31.53 1kaq h MET 109 CO 0.00 0.14 0.62 0.82 1.06 0.00 0.00 176.91 179.55 1kaq h ILE 110 N 0.15 0.75 0.00 -1.22 2.04 0.11 0.92 117.51 120.26 1kaq h ILE 110 Ca 0.04 -0.27 -0.05 0.00 1.00 0.00 0.00 64.86 65.58 1kaq h ILE 110 Cb 0.06 -0.10 -0.01 0.00 -0.74 0.00 0.00 36.82 36.03 1kaq h ILE 110 CO -0.00 0.14 -0.22 -0.33 0.00 0.00 0.00 178.15 177.74 1kaq h GLU 111 N 0.78 0.00 -0.01 2.37 5.08 -0.84 -2.85 114.58 119.12 1kaq h GLU 111 Ca 0.55 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.91 1kaq h GLU 111 Cb 0.83 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.08 1kaq h GLU 111 CO -0.34 0.22 -0.31 0.98 -1.00 0.00 0.00 179.01 178.56 1kaq n TYR 112 N -3.78 0.00 -0.31 4.33 4.19 0.31 -4.44 117.16 117.45 1kaq n TYR 112 Ca -0.02 0.00 0.12 0.00 3.31 0.00 0.00 57.90 61.31 1kaq n TYR 112 Cb 0.32 -0.15 0.26 0.00 0.49 0.00 0.00 39.34 40.26 1kaq n TYR 112 CO 0.00 0.00 0.00 -0.07 0.91 0.00 0.00 176.86 177.70 1kaq h LEU 113 N 0.92 -0.38 0.15 2.98 4.07 -1.03 -1.01 115.31 121.02 1kaq h LEU 113 Ca 0.00 0.25 0.02 0.00 0.08 0.00 0.00 57.88 58.22 1kaq h LEU 113 Cb 0.50 0.42 -0.04 0.00 1.08 0.00 0.00 40.66 42.63 1kaq h LEU 113 CO 0.00 -0.28 -0.33 1.55 -1.08 0.00 0.00 178.44 178.30 1kaq h PRO 114 N 0.06 -0.56 -6.41 1.13 0.13 -1.85 -3.27 132.00 121.24 1kaq h PRO 114 Ca 0.55 0.04 -0.56 0.00 -0.87 0.00 0.00 66.00 65.15 1kaq h PRO 114 Cb 1.09 0.13 -0.08 0.00 0.13 0.00 0.00 31.00 32.26 1kaq h PRO 114 CO -0.82 -0.37 0.92 0.15 -0.23 0.00 0.00 178.00 177.65 1kaq s LYS 115 N -6.00 3.42 0.00 0.86 1.02 -0.38 -4.82 119.74 113.84 1kaq s LYS 115 Ca -0.16 0.07 0.00 0.00 0.02 0.00 0.00 55.97 55.90 1kaq s LYS 115 Cb 0.08 -4.05 0.00 0.00 -0.52 0.00 0.00 37.83 33.33 1kaq s LYS 115 CO 0.64 -1.73 0.00 1.87 -0.92 0.00 0.00 175.35 175.21 1kaq n TRP 116 N 8.43 0.00 -1.58 3.18 -0.00 -1.24 -4.86 117.44 121.38 1kaq n TRP 116 Ca 0.06 0.00 -0.46 0.00 -0.00 0.00 0.00 57.50 57.10 1kaq n TRP 116 Cb 0.49 0.00 -0.04 0.00 -0.00 0.00 0.00 31.31 31.75 1kaq n TRP 116 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 177.69 178.67 1kaq n TYR 117 N 0.00 2.00 -2.76 5.87 9.36 -1.26 -3.06 117.16 127.31 1kaq n TYR 117 Ca 0.00 -0.03 -0.19 0.00 3.32 0.00 0.00 57.90 61.00 1kaq n TYR 117 Cb 0.00 -2.68 0.02 0.00 -0.63 0.00 0.00 39.34 36.05 1kaq n TYR 117 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 1kaq n LYS 118 N 8.08 -3.49 -0.25 2.98 5.02 -1.26 -4.46 118.16 124.79 1kaq n LYS 118 Ca 0.30 0.81 0.21 0.00 -2.02 0.00 0.00 58.31 57.61 1kaq n LYS 118 Cb 0.36 -5.39 0.54 0.00 -0.02 0.00 0.00 35.03 30.52 1kaq n LYS 118 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1kaq h LEU 119 N -0.88 0.37 -1.22 -0.35 5.85 -1.86 0.13 115.31 117.34 1kaq h LEU 119 Ca -0.45 0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.24 1kaq h LEU 119 Cb 1.32 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 42.31 1kaq h LEU 119 CO 0.50 0.13 -0.34 0.44 -0.34 0.00 0.00 178.44 178.83 1kaq h ASP 120 N 0.36 0.00 0.22 1.25 3.32 -1.91 -1.07 116.42 118.59 1kaq h ASP 120 Ca 0.48 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 57.19 1kaq h ASP 120 Cb 1.28 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.84 1kaq h ASP 120 CO -0.17 0.34 -1.72 -0.33 -1.72 0.00 0.00 179.24 175.64 1kaq h GLU 121 N 0.00 0.39 -0.21 3.56 3.07 -1.42 -3.35 114.58 116.62 1kaq h GLU 121 Ca -0.00 -0.67 0.01 0.00 -0.50 0.00 0.00 59.36 58.20 1kaq h GLU 121 Cb 0.72 0.25 -0.01 0.00 -0.84 0.00 0.00 28.75 28.86 1kaq h GLU 121 CO 0.04 1.31 0.12 1.25 -1.40 0.00 0.00 179.01 180.33 1kaq h LEU 122 N 0.11 0.19 -2.60 1.33 5.85 -1.05 -2.08 115.31 117.06 1kaq h LEU 122 Ca -0.33 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.39 1kaq h LEU 122 Cb 2.10 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 43.09 1kaq h LEU 122 CO 0.18 0.14 0.10 -0.07 -0.34 0.00 0.00 178.44 178.45 1kaq h LEU 123 N 0.25 0.00 0.00 2.25 3.38 -1.35 0.40 115.31 120.24 1kaq h LEU 123 Ca 0.08 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.81 1kaq h LEU 123 Cb 0.00 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.71 1kaq h LEU 123 CO -0.04 0.00 -1.26 -1.13 0.09 0.00 0.00 178.44 176.09 1kaq h ASN 124 N 0.00 0.00 0.00 -0.43 -0.73 -1.51 -3.36 115.58 109.55 1kaq h ASN 124 Ca 0.00 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.17 1kaq h ASN 124 Cb 0.19 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.78 1kaq h ASN 124 CO 0.00 0.99 -0.01 -0.07 -0.37 0.00 0.00 177.43 177.97 1kaq h LEU 125 N 0.00 0.01 -8.67 0.34 3.38 -0.04 -3.48 115.31 106.84 1kaq h LEU 125 Ca -0.11 -0.92 -0.35 0.00 0.09 0.00 0.00 57.88 56.58 1kaq h LEU 125 Cb 1.85 -0.00 -0.15 0.00 0.09 0.00 0.00 40.66 42.45 1kaq h LEU 125 CO 0.11 0.92 -0.72 -0.51 0.09 0.00 0.00 178.44 178.33 1kaq s ILE 126 N -2.55 1.27 -0.00 1.22 2.07 -0.48 -5.07 121.20 117.65 1kaq s ILE 126 Ca -0.18 -2.04 -0.12 0.00 -1.41 0.00 0.00 60.65 56.90 1kaq s ILE 126 Cb -0.02 -1.83 -0.05 0.00 0.13 0.00 0.00 42.46 40.68 1kaq s ILE 126 CO 0.69 -0.69 0.36 -1.10 -1.91 0.00 0.00 174.94 172.29 1kaq s GLN 127 N -3.59 3.79 -0.04 3.50 -0.21 -1.26 -4.44 119.66 117.41 1kaq s GLN 127 Ca 0.16 0.25 -0.03 0.00 0.02 0.00 0.00 55.36 55.76 1kaq s GLN 127 Cb 0.01 -3.16 -0.04 0.00 1.00 0.00 0.00 33.01 30.82 1kaq s GLN 127 CO 0.02 0.67 0.16 -0.06 -2.12 0.00 0.00 175.29 173.96 1kaq s PHE 128 N -1.16 3.52 -0.13 0.91 0.40 -1.26 -1.51 117.98 118.75 1kaq s PHE 128 Ca 0.25 0.37 0.03 0.00 -0.60 0.00 0.00 56.93 56.98 1kaq s PHE 128 Cb -0.15 -1.84 0.01 0.00 0.51 0.00 0.00 43.02 41.55 1kaq s PHE 128 CO 0.13 0.65 -0.21 0.42 0.70 0.00 0.00 175.22 176.92 1kaq s ILE 129 N -1.23 1.94 0.15 0.64 1.01 -0.07 -1.06 121.20 122.58 1kaq s ILE 129 Ca 0.24 -0.91 0.04 0.00 0.00 0.00 0.00 60.65 60.02 1kaq s ILE 129 Cb -0.12 -1.72 -0.04 0.00 0.01 0.00 0.00 42.46 40.59 1kaq s ILE 129 CO 0.14 0.53 0.16 -0.83 0.00 0.00 0.00 174.94 174.94 1kaq s GLY 130 N 0.79 1.76 0.00 6.18 0.00 0.11 -1.75 107.32 114.42 1kaq s GLY 130 Ca -0.08 -1.15 0.00 0.00 0.00 0.00 0.00 44.72 43.49 1kaq s GLY 130 CO -0.01 -1.15 0.00 -0.62 0.00 0.00 0.00 173.10 171.32 1kaq n VAL 131 N -0.26 0.00 0.00 1.40 0.31 -1.09 -1.84 118.33 116.85 1kaq n VAL 131 Ca -0.08 0.16 0.00 0.00 -0.01 0.00 0.00 64.34 64.41 1kaq n VAL 131 Cb 0.54 -1.12 0.00 0.00 -0.91 0.00 0.00 33.84 32.35 1kaq n VAL 131 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1kaq n LYS 132 N -2.33 0.00 -4.21 5.55 4.81 -1.26 -4.51 118.16 116.21 1kaq n LYS 132 Ca 0.00 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 57.08 1kaq n LYS 132 Cb 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 34.97 1kaq n LYS 132 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 1kaq s ARG 133 N -1.89 3.13 0.26 1.64 3.52 -1.26 -4.61 118.95 119.74 1kaq s ARG 133 Ca 0.00 -0.32 -0.30 0.00 -0.13 0.00 0.00 55.73 54.99 1kaq s ARG 133 Cb 0.00 -2.92 -0.10 0.00 -1.56 0.00 0.00 34.95 30.37 1kaq s ARG 133 CO 0.00 0.73 1.38 -2.14 -0.81 0.00 0.00 175.30 174.46 1kaq s PRO 134 N -0.93 4.31 0.00 5.12 0.02 -1.26 -2.32 135.00 139.94 1kaq s PRO 134 Ca 0.14 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.39 1kaq s PRO 134 Cb -0.12 -3.11 0.00 0.00 0.02 0.00 0.00 34.50 31.29 1kaq s PRO 134 CO 0.03 -0.33 0.00 0.41 -0.33 0.00 0.00 177.00 176.78 1kaq n GLY 135 N 1.85 2.65 3.76 0.52 0.00 -1.26 -4.89 105.19 107.82 1kaq n GLY 135 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 1kaq n GLY 135 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1kaq s PHE 136 N -2.65 1.93 -0.25 1.61 0.40 -0.98 -5.08 117.98 112.96 1kaq s PHE 136 Ca 0.00 -0.92 -0.26 0.00 -0.60 0.00 0.00 56.93 55.16 1kaq s PHE 136 Cb 0.00 -1.65 0.07 0.00 0.51 0.00 0.00 43.02 41.95 1kaq s PHE 136 CO 0.00 0.22 0.73 -3.38 0.70 0.00 0.00 175.22 173.48 1kaq s HIS 137 N -2.85 -0.76 0.56 0.36 -3.43 -1.26 -4.66 115.29 103.24 1kaq s HIS 137 Ca 0.10 1.81 -0.13 0.00 -0.80 0.00 0.00 55.06 56.05 1kaq s HIS 137 Cb 0.02 0.29 -0.06 0.00 -1.43 0.00 0.00 32.58 31.41 1kaq s HIS 137 CO 0.06 -0.40 0.99 0.54 -2.00 0.00 0.00 174.74 173.92 1kaq s VAL 138 N 0.20 4.66 0.00 -5.38 0.11 -1.26 -4.68 120.40 114.05 1kaq s VAL 138 Ca -0.01 0.96 0.00 0.00 -2.93 0.00 0.00 61.98 60.00 1kaq s VAL 138 Cb -0.04 -3.81 0.00 0.00 -1.53 0.00 0.00 36.38 31.00 1kaq s VAL 138 CO 0.02 -0.93 0.00 -1.84 -3.33 0.00 0.00 175.10 169.02 1kaq n GLU 139 N -2.20 0.00 0.00 1.54 0.28 -1.26 -5.12 120.64 113.88 1kaq n GLU 139 Ca 0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.06 1kaq n GLU 139 Cb 0.54 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.41 1kaq n GLU 139 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1kaq n THR 140 N 0.00 0.00 -0.67 3.84 -2.24 -1.26 -4.84 114.28 109.11 1kaq n THR 140 Ca 0.00 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.86 1kaq n THR 140 Cb 0.00 0.00 0.37 0.00 -2.10 0.00 0.00 70.33 68.60 1kaq n THR 140 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1kaq n PRO 141 N 0.00 4.15 -4.18 -0.78 -0.04 -1.26 -4.94 135.00 127.95 1kaq n PRO 141 Ca 0.00 -2.91 -0.31 0.00 -0.04 0.00 0.00 63.50 60.24 1kaq n PRO 141 Cb 0.00 -2.04 -0.08 0.00 -0.04 0.00 0.00 33.50 31.34 1kaq n PRO 141 CO 0.00 0.00 0.00 0.71 -0.04 0.00 0.00 175.50 176.17 1kaq s TYR 142 N -2.21 3.03 -0.26 0.54 2.02 -1.26 -5.04 117.35 114.17 1kaq s TYR 142 Ca 0.51 0.02 -0.32 0.00 -0.37 0.00 0.00 57.07 56.91 1kaq s TYR 142 Cb 0.36 -1.59 -0.09 0.00 -0.40 0.00 0.00 41.96 40.24 1kaq s TYR 142 CO 0.21 0.47 2.17 -0.35 -1.57 0.00 0.00 175.55 176.48 1kaq n PRO 143 N 0.85 1.58 -3.69 -1.71 -0.04 -1.26 -4.92 135.00 125.81 1kaq n PRO 143 Ca -0.12 0.45 -0.10 0.00 -0.04 0.00 0.00 63.50 63.69 1kaq n PRO 143 Cb 0.52 -2.80 -0.10 0.00 -0.04 0.00 0.00 33.50 31.07 1kaq n PRO 143 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 1kaq s LEU 144 N 7.33 -0.14 0.15 1.53 0.20 -1.26 -4.46 118.68 122.03 1kaq s LEU 144 Ca 1.04 0.95 -0.06 0.00 0.69 0.00 0.00 54.13 56.75 1kaq s LEU 144 Cb -0.62 1.46 -0.06 0.00 -0.43 0.00 0.00 46.19 46.54 1kaq s LEU 144 CO 0.44 -0.19 0.41 -0.76 -0.29 0.00 0.00 176.35 175.95 1kaq s LEU 145 N 1.32 4.25 0.21 -0.68 1.43 -0.23 -4.92 118.68 120.07 1kaq s LEU 145 Ca -0.09 0.66 0.08 0.00 -1.03 0.00 0.00 54.13 53.76 1kaq s LEU 145 Cb -0.08 -3.36 -0.04 0.00 0.03 0.00 0.00 46.19 42.75 1kaq s LEU 145 CO -0.12 0.04 -0.02 -0.36 0.23 0.00 0.00 176.35 176.11 1kaq s PHE 146 N -1.67 2.74 -0.05 0.29 0.08 -1.26 0.08 117.98 118.19 1kaq s PHE 146 Ca 0.42 -0.19 -0.02 0.00 0.12 0.00 0.00 56.93 57.26 1kaq s PHE 146 Cb -0.12 -1.29 0.03 0.00 -0.57 0.00 0.00 43.02 41.07 1kaq s PHE 146 CO 0.24 0.55 0.04 0.00 -0.10 0.00 0.00 175.22 175.95 1kaq s ALA 147 N -1.92 0.36 0.11 5.36 0.00 -0.76 -4.88 121.76 120.02 1kaq s ALA 147 Ca 0.28 0.11 -0.31 0.00 0.00 0.00 0.00 51.96 52.04 1kaq s ALA 147 Cb -0.08 -0.63 -0.09 0.00 0.00 0.00 0.00 23.12 22.32 1kaq s ALA 147 CO 0.18 -0.45 1.62 -0.51 0.00 0.00 0.00 175.76 176.60 1kaq s ASP 148 N 2.04 6.59 -0.15 0.00 1.11 -1.26 -4.52 116.67 120.47 1kaq s ASP 148 Ca 0.04 2.54 -0.05 0.00 0.18 0.00 0.00 52.55 55.26 1kaq s ASP 148 Cb -0.12 -2.58 0.08 0.00 1.07 0.00 0.00 42.92 41.37 1kaq s ASP 148 CO -0.04 -0.86 0.30 -0.69 1.18 0.00 0.00 175.17 175.06 1kaq s VAL 149 N 2.04 -0.47 0.10 -1.27 1.01 -1.26 -4.88 120.40 115.66 1kaq s VAL 149 Ca 0.72 0.21 -0.34 0.00 0.00 0.00 0.00 61.98 62.58 1kaq s VAL 149 Cb -0.41 -0.52 -0.18 0.00 0.00 0.00 0.00 36.38 35.26 1kaq s VAL 149 CO 0.32 0.07 0.80 -2.65 0.00 0.00 0.00 175.10 173.64 1kaq n PRO 150 N 5.36 0.00 -2.46 2.72 -0.02 -1.26 -4.83 135.00 134.51 1kaq n PRO 150 Ca -0.06 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.00 1kaq n PRO 150 Cb 0.50 -1.25 -0.03 0.00 -0.02 0.00 0.00 33.50 32.69 1kaq n PRO 150 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 1kaq s GLU 151 N -0.49 4.50 -0.15 -0.52 2.02 -1.26 -4.96 118.70 117.83 1kaq s GLU 151 Ca 0.77 1.75 -0.02 0.00 0.02 0.00 0.00 54.97 57.49 1kaq s GLU 151 Cb -1.10 -3.32 0.05 0.00 0.10 0.00 0.00 34.13 29.87 1kaq s GLU 151 CO 0.56 -0.12 0.02 0.12 0.02 0.00 0.00 175.26 175.87 1kaq s PHE 152 N 0.48 0.88 -1.12 1.61 5.99 -1.26 -4.97 117.98 119.60 1kaq s PHE 152 Ca 0.55 -0.61 -0.21 0.00 0.00 0.00 0.00 56.93 56.65 1kaq s PHE 152 Cb -0.29 -0.94 0.06 0.00 0.00 0.00 0.00 43.02 41.84 1kaq s PHE 152 CO 0.32 -0.51 1.54 -2.00 -0.00 0.00 0.00 175.22 174.56 1kaq s GLU 153 N 1.90 3.73 -0.24 10.12 2.12 -1.26 -4.63 118.70 130.45 1kaq s GLU 153 Ca 0.01 -1.46 -0.15 0.00 0.36 0.00 0.00 54.97 53.73 1kaq s GLU 153 Cb -0.15 -5.40 0.07 0.00 0.26 0.00 0.00 34.13 28.90 1kaq s GLU 153 CO -0.07 -2.21 0.59 0.54 -0.54 0.00 0.00 175.26 173.58 1kaq s VAL 154 N 4.59 -0.01 0.12 3.70 0.11 -1.26 -5.11 120.40 122.54 1kaq s VAL 154 Ca 0.48 0.03 0.03 0.00 -2.93 0.00 0.00 61.98 59.59 1kaq s VAL 154 Cb 0.01 -0.86 -0.04 0.00 -1.53 0.00 0.00 36.38 33.96 1kaq s VAL 154 CO -0.04 0.01 -0.08 -0.94 -3.33 0.00 0.00 175.10 170.72 1kaq s SER 155 N 1.34 1.43 0.11 3.54 1.04 -1.26 -4.80 113.70 115.10 1kaq s SER 155 Ca -0.08 -0.97 -0.25 0.00 0.48 0.00 0.00 55.95 55.12 1kaq s SER 155 Cb -0.06 0.04 -0.08 0.00 0.10 0.00 0.00 66.02 66.02 1kaq s SER 155 CO -0.14 -0.38 1.66 0.77 0.98 0.00 0.00 173.24 176.13 1kaq h SER 156 N 3.02 -0.55 -0.62 7.02 4.64 -1.89 -1.49 113.55 123.67 1kaq h SER 156 Ca -0.36 0.07 0.18 0.00 -0.47 0.00 0.00 61.79 61.21 1kaq h SER 156 Cb 1.18 0.22 -0.02 0.00 -0.31 0.00 0.00 62.40 63.46 1kaq h SER 156 CO 0.62 -0.27 0.85 0.74 -0.87 0.00 0.00 176.83 177.90 1kaq h THR 157 N -0.36 0.12 0.51 2.95 2.02 -1.94 0.23 112.91 116.44 1kaq h THR 157 Ca 0.04 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.19 1kaq h THR 157 Cb 0.39 0.28 0.00 0.00 -1.74 0.00 0.00 68.15 67.09 1kaq h THR 157 CO -0.13 0.00 -0.24 -0.03 0.37 0.00 0.00 175.52 175.49 1kaq h MET 158 N 0.00 -0.66 -0.20 6.66 -1.53 -1.68 -2.82 114.93 114.71 1kaq h MET 158 Ca 0.30 0.04 0.04 0.00 -3.44 0.00 0.00 59.70 56.64 1kaq h MET 158 Cb 2.00 0.15 -0.07 0.00 -0.55 0.00 0.00 31.60 33.12 1kaq h MET 158 CO -0.00 -0.44 -0.47 0.82 0.14 0.00 0.00 176.91 176.96 1kaq h ILE 159 N -0.99 0.08 -0.80 1.77 1.08 -0.60 0.73 117.51 118.77 1kaq h ILE 159 Ca -0.07 0.00 0.15 0.00 -0.39 0.00 0.00 64.86 64.55 1kaq h ILE 159 Cb 0.52 0.08 -0.15 0.00 -3.07 0.00 0.00 36.82 34.20 1kaq h ILE 159 CO 0.11 0.00 -0.24 0.03 -0.69 0.00 0.00 178.15 177.36 1kaq h ARG 160 N -0.49 -0.03 -0.27 2.37 3.08 -1.27 2.78 114.38 120.56 1kaq h ARG 160 Ca 0.07 0.00 -0.13 0.00 0.07 0.00 0.00 59.98 60.00 1kaq h ARG 160 Cb 0.64 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.68 1kaq h ARG 160 CO -0.46 -0.02 -0.37 0.93 -1.07 0.00 0.00 179.97 178.99 1kaq h GLU 161 N -0.03 0.61 0.06 0.04 5.08 -1.01 -2.58 114.58 116.75 1kaq h GLU 161 Ca 0.36 -0.29 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1kaq h GLU 161 Cb 0.59 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 1kaq h GLU 161 CO -0.83 0.88 -0.06 -0.09 -1.00 0.00 0.00 179.01 177.92 1kaq h ARG 162 N 0.51 -0.13 -0.86 2.33 9.65 0.68 -1.90 114.38 124.66 1kaq h ARG 162 Ca 0.05 0.01 0.00 0.00 -1.10 0.00 0.00 59.98 58.94 1kaq h ARG 162 Cb 0.87 0.03 0.00 0.00 -1.39 0.00 0.00 29.97 29.48 1kaq h ARG 162 CO 0.07 -0.09 0.00 1.19 2.80 0.00 0.00 179.97 183.95 1kaq n PHE 163 N -5.16 0.00 -2.77 2.20 3.01 0.87 -0.46 117.46 115.15 1kaq n PHE 163 Ca -0.07 -0.09 -0.03 0.00 1.01 0.00 0.00 57.45 58.27 1kaq n PHE 163 Cb 0.09 -0.10 0.02 0.00 -0.01 0.00 0.00 39.48 39.48 1kaq n PHE 163 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 1kaq s LYS 164 N -0.51 0.63 0.00 -1.08 2.47 -0.71 -4.72 119.74 115.81 1kaq s LYS 164 Ca 0.00 -0.56 0.00 0.00 -1.56 0.00 0.00 55.97 53.85 1kaq s LYS 164 Cb 0.00 -0.01 0.00 0.00 -1.46 0.00 0.00 37.83 36.36 1kaq s LYS 164 CO 0.00 -0.79 0.00 0.45 0.16 0.00 0.00 175.35 175.17 1kaq n SER 165 N 3.01 0.00 -2.93 1.43 2.88 -1.24 -4.75 113.62 112.03 1kaq n SER 165 Ca 0.14 0.00 -0.19 0.00 -1.33 0.00 0.00 58.87 57.48 1kaq n SER 165 Cb 0.60 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 64.07 1kaq n SER 165 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1kaq n LYS 166 N 0.00 -1.04 -4.22 -1.46 4.76 -1.03 -4.98 118.16 110.19 1kaq n LYS 166 Ca 0.00 0.63 -0.24 0.00 -2.87 0.00 0.00 58.31 55.83 1kaq n LYS 166 Cb 0.00 -1.27 -0.07 0.00 -1.84 0.00 0.00 35.03 31.85 1kaq n LYS 166 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1kaq s LYS 167 N -2.72 2.48 0.00 1.97 1.02 0.40 -5.03 119.74 117.85 1kaq s LYS 167 Ca 0.11 -1.20 0.00 0.00 0.02 0.00 0.00 55.97 54.89 1kaq s LYS 167 Cb -0.01 -2.33 0.00 0.00 -0.52 0.00 0.00 37.83 34.97 1kaq s LYS 167 CO 0.54 0.41 0.11 -2.30 -0.92 0.00 0.00 175.35 173.18 1kaq n PRO 168 N -0.62 0.00 -0.34 -1.68 -0.02 -1.26 -4.53 135.00 126.55 1kaq n PRO 168 Ca -0.08 0.11 0.00 0.00 -2.02 0.00 0.00 63.50 61.51 1kaq n PRO 168 Cb 0.57 -0.16 0.00 0.00 -0.02 0.00 0.00 33.50 33.89 1kaq n PRO 168 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11 1kaq n THR 169 N -1.95 0.00 -2.77 3.45 5.66 -1.26 -4.93 114.28 112.49 1kaq n THR 169 Ca 0.00 0.00 -0.36 0.00 -3.05 0.00 0.00 64.05 60.64 1kaq n THR 169 Cb 0.00 -0.34 -0.06 0.00 -1.55 0.00 0.00 70.33 68.38 1kaq n THR 169 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1kaq s ASP 170 N -1.99 7.25 -1.09 1.09 1.11 -1.26 -3.27 116.67 118.52 1kaq s ASP 170 Ca 0.00 1.84 0.00 0.00 0.18 0.00 0.00 52.55 54.57 1kaq s ASP 170 Cb 0.00 -2.58 0.00 0.00 1.07 0.00 0.00 42.92 41.41 1kaq s ASP 170 CO 0.00 -0.13 0.00 -1.22 1.18 0.00 0.00 175.17 175.00 1kaq n TYR 171 N 0.39 0.00 0.00 4.23 4.02 -1.26 -4.76 117.16 119.77 1kaq n TYR 171 Ca 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.92 1kaq n TYR 171 Cb 0.50 -2.18 0.00 0.00 -0.02 0.00 0.00 39.34 37.64 1kaq n TYR 171 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 1kaq n LEU 172 N -1.17 0.31 -4.09 7.72 4.77 -1.20 -4.96 117.00 118.38 1kaq n LEU 172 Ca -0.10 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.74 1kaq n LEU 172 Cb 0.42 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.40 1kaq n LEU 172 CO 0.16 0.05 -0.41 0.27 -1.33 0.00 0.00 177.39 176.12 1kaq s ILE 173 N -1.97 0.66 0.60 -0.08 -4.36 -1.22 -0.95 121.20 113.89 1kaq s ILE 173 Ca 0.00 -1.13 -0.18 0.00 -0.26 0.00 0.00 60.65 59.09 1kaq s ILE 173 Cb 0.00 -0.71 -0.07 0.00 1.25 0.00 0.00 42.46 42.94 1kaq s ILE 173 CO 0.00 -0.35 0.65 -2.65 0.24 0.00 0.00 174.94 172.83 1kaq n PRO 174 N 1.43 0.57 0.05 0.37 -0.02 -1.26 -4.78 135.00 131.36 1kaq n PRO 174 Ca -0.22 0.23 0.08 0.00 -2.02 0.00 0.00 63.50 61.57 1kaq n PRO 174 Cb 0.54 -1.85 0.36 0.00 -0.02 0.00 0.00 33.50 32.53 1kaq n PRO 174 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1kaq n ASP 175 N -0.01 0.24 0.06 2.55 -0.08 -1.26 -1.93 116.55 116.11 1kaq n ASP 175 Ca 0.12 0.56 -0.18 0.00 -1.51 0.00 0.00 54.79 53.78 1kaq n ASP 175 Cb 0.48 -0.61 -0.14 0.00 2.34 0.00 0.00 41.12 43.18 1kaq n ASP 175 CO 0.00 0.00 0.00 0.11 0.12 0.00 0.00 177.20 177.43 1kaq h LYS 176 N 0.00 0.28 -0.08 -0.67 1.79 -1.95 -3.15 116.57 112.80 1kaq h LYS 176 Ca 0.00 -0.47 -0.13 0.00 -2.18 0.00 0.00 60.65 57.87 1kaq h LYS 176 Cb 0.26 0.18 -0.01 0.00 -1.58 0.00 0.00 32.23 31.08 1kaq h LYS 176 CO 0.00 1.14 -0.53 0.28 -1.08 0.00 0.00 179.45 179.26 1kaq h VAL 177 N 0.08 1.36 0.32 0.50 2.07 -1.72 -2.30 116.25 116.55 1kaq h VAL 177 Ca -0.29 -1.81 -0.02 0.00 0.82 0.00 0.00 66.70 65.41 1kaq h VAL 177 Cb 2.04 1.89 0.00 0.00 -1.52 0.00 0.00 31.29 33.70 1kaq h VAL 177 CO 0.15 0.53 -0.15 0.50 0.02 0.00 0.00 177.57 178.63 1kaq h LYS 178 N 0.17 -0.41 -0.25 1.57 3.64 -1.54 -2.38 116.57 117.37 1kaq h LYS 178 Ca 0.00 0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.47 1kaq h LYS 178 Cb 0.99 0.09 -0.06 0.00 -0.41 0.00 0.00 32.23 32.84 1kaq h LYS 178 CO 0.08 -0.12 -0.15 0.87 -2.27 0.00 0.00 179.45 177.85 1kaq h LYS 179 N -0.68 -0.13 -0.63 1.90 1.57 -1.49 -1.53 116.57 115.58 1kaq h LYS 179 Ca -0.04 0.01 0.13 0.00 -1.87 0.00 0.00 60.65 58.88 1kaq h LYS 179 Cb 0.47 0.03 -0.11 0.00 0.08 0.00 0.00 32.23 32.71 1kaq h LYS 179 CO 0.07 -0.08 -0.00 -0.92 -0.57 0.00 0.00 179.45 177.94 1kaq h TYR 180 N -0.13 -0.05 0.51 -1.35 3.20 -1.33 0.46 116.97 118.28 1kaq h TYR 180 Ca 0.14 0.05 -0.02 0.00 3.14 0.00 0.00 58.73 62.04 1kaq h TYR 180 Cb 0.34 0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.72 1kaq h TYR 180 CO -0.33 -0.18 -0.41 0.28 -1.64 0.00 0.00 178.16 175.89 1kaq h VAL 181 N 0.11 0.00 -0.61 1.81 2.07 -0.77 0.70 116.25 119.57 1kaq h VAL 181 Ca 0.33 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.97 1kaq h VAL 181 Cb 0.54 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.22 1kaq h VAL 181 CO -0.55 0.00 0.13 -0.33 0.02 0.00 0.00 177.57 176.84 1kaq h GLU 182 N -0.89 0.25 0.68 1.57 5.08 -0.57 -0.41 114.58 120.29 1kaq h GLU 182 Ca -0.07 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1kaq h GLU 182 Cb 0.75 -0.06 0.01 0.00 0.50 0.00 0.00 28.75 29.95 1kaq h GLU 182 CO 0.00 0.17 -0.33 0.93 -1.00 0.00 0.00 179.01 178.78 1kaq h GLU 183 N 0.26 -0.88 -1.04 2.33 5.08 0.21 -2.82 114.58 117.72 1kaq h GLU 183 Ca 0.32 0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 1kaq h GLU 183 Cb 0.48 0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.93 1kaq h GLU 183 CO -0.41 -0.58 0.00 -1.71 -1.00 0.00 0.00 179.01 175.30 1kaq n ASN 184 N -4.45 2.82 -0.15 1.42 4.05 0.24 -4.85 115.26 114.33 1kaq n ASN 184 Ca -0.11 -1.92 -0.01 0.00 0.45 0.00 0.00 54.58 52.99 1kaq n ASN 184 Cb 0.36 -0.48 -0.01 0.00 1.23 0.00 0.00 39.78 40.88 1kaq n ASN 184 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1kaq n GLY 185 N 0.51 0.13 3.37 8.20 0.00 -0.24 -4.96 105.19 112.20 1kaq n GLY 185 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 1kaq n GLY 185 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1kaq n LEU 186 N -0.20 -1.80 0.00 0.99 7.99 -0.76 -4.97 117.00 118.24 1kaq n LEU 186 Ca -0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 56.01 55.87 1kaq n LEU 186 Cb 0.29 -1.10 0.00 0.00 -0.11 0.00 0.00 43.42 42.50 1kaq n LEU 186 CO 0.02 -3.19 0.00 -1.22 -1.51 0.00 0.00 177.39 171.49