#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 3.76 -0.03 1.64 1.02 -1.26 -0.48 119.74 124.39 1kaq s LYS 3 Ca 0.00 0.60 0.07 0.00 0.02 0.00 0.00 55.97 56.66 1kaq s LYS 3 Cb 0.00 -3.88 -0.02 0.00 -0.52 0.00 0.00 37.83 33.41 1kaq s LYS 3 CO 0.00 -1.27 -0.23 0.42 -0.92 0.00 0.00 175.35 173.35 1kaq s ILE 4 N 4.22 2.34 -0.36 2.17 1.01 0.18 0.32 121.20 131.08 1kaq s ILE 4 Ca 0.46 -1.01 -0.03 0.00 0.00 0.00 0.00 60.65 60.07 1kaq s ILE 4 Cb -0.08 -1.85 0.08 0.00 0.01 0.00 0.00 42.46 40.62 1kaq s ILE 4 CO 0.28 0.58 0.11 -0.83 0.00 0.00 0.00 174.94 175.08 1kaq s GLY 5 N -0.67 1.88 -0.06 6.18 0.00 -0.97 -0.53 107.32 113.15 1kaq s GLY 5 Ca 0.11 -2.14 -0.30 0.00 0.00 0.00 0.00 44.72 42.38 1kaq s GLY 5 CO -0.00 0.87 1.38 -0.42 0.00 0.00 0.00 173.10 174.93 1kaq s ILE 6 N 1.21 3.91 -0.74 0.90 1.01 0.27 -1.65 121.20 126.10 1kaq s ILE 6 Ca 0.02 1.21 0.04 0.00 0.00 0.00 0.00 60.65 61.91 1kaq s ILE 6 Cb -0.21 -3.78 0.19 0.00 0.01 0.00 0.00 42.46 38.67 1kaq s ILE 6 CO -0.02 -0.05 0.59 0.33 0.00 0.00 0.00 174.94 175.79 1kaq n PHE 7 N 5.99 3.47 -2.45 3.97 7.35 -0.45 -1.24 117.46 134.09 1kaq n PHE 7 Ca 0.14 -4.25 -0.38 0.00 -0.76 0.00 0.00 57.45 52.20 1kaq n PHE 7 Cb 0.44 -0.71 -0.04 0.00 0.35 0.00 0.00 39.48 39.53 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 -1.42 2.90 0.03 7.13 0.00 -1.26 -2.27 107.32 112.42 1kaq s GLY 8 Ca 0.28 0.85 -0.28 0.00 0.00 0.00 0.00 44.72 45.56 1kaq s GLY 8 CO -0.14 1.37 0.99 -0.32 0.00 0.00 0.00 173.10 175.00 1kaq s GLY 9 N -1.17 -0.37 0.08 0.20 0.00 -0.93 -4.93 107.32 100.21 1kaq s GLY 9 Ca 0.52 0.76 0.23 0.00 0.00 0.00 0.00 44.72 46.22 1kaq s GLY 9 CO 0.36 0.23 0.95 -1.30 0.00 0.00 0.00 173.10 173.33 1kaq n THR 10 N -0.33 0.27 -3.63 0.90 -2.24 -1.26 -2.89 114.28 105.10 1kaq n THR 10 Ca -0.07 -0.37 -0.24 0.00 -2.27 0.00 0.00 64.05 61.10 1kaq n THR 10 Cb 0.61 0.01 0.01 0.00 -2.10 0.00 0.00 70.33 68.86 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 -2.21 -2.30 -3.41 4.78 3.01 -1.26 -4.68 117.46 111.39 1kaq n PHE 11 Ca 0.00 0.94 -0.26 0.00 1.01 0.00 0.00 57.45 59.14 1kaq n PHE 11 Cb 0.49 -2.79 -0.09 0.00 -0.01 0.00 0.00 39.48 37.08 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 -2.04 1.72 -4.92 4.37 2.03 -1.26 -3.68 116.55 112.77 1kaq n ASP 12 Ca -0.23 -2.98 -0.21 0.00 0.52 0.00 0.00 54.79 51.89 1kaq n ASP 12 Cb 0.67 -0.65 0.05 0.00 -0.72 0.00 0.00 41.12 40.46 1kaq n ASP 12 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 1kaq s PRO 13 N -1.48 2.34 0.41 -0.67 0.04 -1.26 -4.67 135.00 129.71 1kaq s PRO 13 Ca 0.35 -1.11 -0.23 0.00 0.04 0.00 0.00 61.00 60.05 1kaq s PRO 13 Cb 0.11 -2.53 -0.10 0.00 0.04 0.00 0.00 34.50 32.02 1kaq s PRO 13 CO -0.10 -0.84 1.00 -2.14 0.04 0.00 0.00 177.00 174.97 1kaq s PRO 14 N -4.76 4.19 0.25 0.56 0.02 -1.24 -4.56 135.00 129.46 1kaq s PRO 14 Ca 0.60 1.35 -0.01 0.00 0.02 0.00 0.00 61.00 62.96 1kaq s PRO 14 Cb -0.08 -2.41 -0.03 0.00 0.02 0.00 0.00 34.50 32.00 1kaq s PRO 14 CO 0.39 -0.09 0.25 -3.38 -0.33 0.00 0.00 177.00 173.84 1kaq s HIS 15 N -1.84 1.17 0.29 6.54 -3.43 -1.26 -4.79 115.29 111.96 1kaq s HIS 15 Ca 0.59 -1.34 0.03 0.00 -0.80 0.00 0.00 55.06 53.54 1kaq s HIS 15 Cb -0.17 -0.44 0.64 0.00 -1.43 0.00 0.00 32.58 31.19 1kaq s HIS 15 CO 0.22 -0.79 1.78 -0.91 -2.00 0.00 0.00 174.74 173.03 1kaq h ASN 16 N 2.41 0.73 -0.78 7.38 2.35 -1.14 0.33 115.58 126.87 1kaq h ASN 16 Ca -0.31 0.09 0.18 0.00 -0.55 0.00 0.00 56.30 55.71 1kaq h ASN 16 Cb 1.24 -0.04 -0.12 0.00 0.05 0.00 0.00 38.32 39.45 1kaq h ASN 16 CO 0.45 0.30 0.15 1.23 -1.65 0.00 0.00 177.43 177.91 1kaq h GLY 17 N 0.76 1.07 0.97 2.83 0.00 -1.84 0.76 103.07 107.62 1kaq h GLY 17 Ca 0.53 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.83 1kaq h GLY 17 CO -0.36 -0.27 -0.35 0.45 0.00 0.00 0.00 176.54 176.02 1kaq h HIS 18 N 0.21 -0.91 -0.70 5.60 3.86 -1.28 -0.15 115.15 121.79 1kaq h HIS 18 Ca 0.45 -0.02 0.11 0.00 -1.16 0.00 0.00 60.37 59.76 1kaq h HIS 18 Cb 0.82 0.31 -0.08 0.00 1.06 0.00 0.00 27.41 29.52 1kaq h HIS 18 CO -0.30 -0.56 0.29 -0.07 0.86 0.00 0.00 177.93 178.15 1kaq h LEU 19 N -0.95 0.31 0.59 2.43 3.38 -0.67 -1.36 115.31 119.04 1kaq h LEU 19 Ca -0.09 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1kaq h LEU 19 Cb 0.74 0.05 0.01 0.00 0.09 0.00 0.00 40.66 41.54 1kaq h LEU 19 CO 0.14 0.16 -0.28 0.25 0.09 0.00 0.00 178.44 178.79 1kaq h LEU 20 N 0.48 -0.67 -0.17 1.67 5.85 0.65 -1.99 115.31 121.13 1kaq h LEU 20 Ca 0.36 -0.02 0.05 0.00 0.84 0.00 0.00 57.88 59.11 1kaq h LEU 20 Cb 0.47 0.17 -0.06 0.00 0.37 0.00 0.00 40.66 41.61 1kaq h LEU 20 CO -0.34 -0.39 -0.28 0.24 -0.34 0.00 0.00 178.44 177.34 1kaq h MET 21 N -0.94 -0.32 -0.42 1.25 2.86 -0.70 -1.61 114.93 115.04 1kaq h MET 21 Ca -0.08 0.02 0.07 0.00 -2.06 0.00 0.00 59.70 57.65 1kaq h MET 21 Cb 0.66 0.07 -0.06 0.00 0.06 0.00 0.00 31.60 32.33 1kaq h MET 21 CO 0.13 -0.21 0.08 0.00 1.06 0.00 0.00 176.91 177.97 1kaq h ALA 22 N 0.58 0.46 0.00 6.32 0.00 -1.27 0.60 119.26 125.94 1kaq h ALA 22 Ca 0.11 0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1kaq h ALA 22 Cb 0.50 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.41 1kaq h ALA 22 CO -0.36 -0.32 -0.14 -0.97 0.00 0.00 0.00 179.25 177.46 1kaq h ASN 23 N 0.21 0.00 0.04 0.00 -0.00 -0.98 -0.47 115.58 114.38 1kaq h ASN 23 Ca 0.21 0.00 -0.00 0.00 -0.00 0.00 0.00 56.30 56.50 1kaq h ASN 23 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.58 1kaq h ASN 23 CO -0.28 0.14 -0.02 -0.33 -0.00 0.00 0.00 177.43 176.95 1kaq h GLU 24 N 0.00 -0.05 -0.92 6.67 4.39 -0.28 -3.19 114.58 121.20 1kaq h GLU 24 Ca -0.00 0.00 0.13 0.00 0.34 0.00 0.00 59.36 59.83 1kaq h GLU 24 Cb 0.28 0.01 -0.07 0.00 -0.10 0.00 0.00 28.75 28.87 1kaq h GLU 24 CO 0.02 0.58 0.59 0.28 -1.16 0.00 0.00 179.01 179.31 1kaq h VAL 25 N -0.92 0.89 -0.65 3.13 2.07 -0.77 0.42 116.25 120.42 1kaq h VAL 25 Ca -0.01 -0.28 0.08 0.00 0.82 0.00 0.00 66.70 67.32 1kaq h VAL 25 Cb 0.65 0.01 -0.04 0.00 -1.52 0.00 0.00 31.29 30.39 1kaq h VAL 25 CO 0.01 0.15 0.43 0.25 0.02 0.00 0.00 177.57 178.43 1kaq h LEU 26 N 0.81 0.49 0.00 2.57 5.85 -1.14 0.84 115.31 124.72 1kaq h LEU 26 Ca 0.45 0.01 0.00 0.00 0.84 0.00 0.00 57.88 59.18 1kaq h LEU 26 Cb 0.59 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.52 1kaq h LEU 26 CO -0.21 0.30 -0.14 0.22 -0.34 0.00 0.00 178.44 178.27 1kaq h TYR 27 N 0.54 0.00 -1.15 1.25 3.20 -0.69 -1.87 116.97 118.26 1kaq h TYR 27 Ca 0.29 0.00 0.38 0.00 3.14 0.00 0.00 58.73 62.54 1kaq h TYR 27 Cb 0.43 0.00 -0.14 0.00 1.54 0.00 0.00 36.73 38.56 1kaq h TYR 27 CO -0.00 0.00 0.71 0.37 -1.64 0.00 0.00 178.16 177.59 1kaq h GLN 28 N -0.52 0.18 -0.65 1.82 5.75 -0.26 0.62 115.11 122.04 1kaq h GLN 28 Ca 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.49 1kaq h GLN 28 Cb 0.14 -0.04 0.00 0.00 1.07 0.00 0.00 27.48 28.65 1kaq h GLN 28 CO 0.00 0.12 0.00 0.00 -2.65 0.00 0.00 178.83 176.30 1kaq n ALA 29 N -2.41 2.80 -3.91 3.38 0.00 0.28 -4.96 120.51 115.69 1kaq n ALA 29 Ca 0.34 -1.50 -0.31 0.00 0.00 0.00 0.00 53.44 51.97 1kaq n ALA 29 Cb 1.21 -0.94 0.00 0.00 0.00 0.00 0.00 19.45 19.72 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 1.23 -0.48 3.89 0.00 0.00 0.21 -4.97 105.19 105.08 1kaq n GLY 30 Ca 0.25 0.15 -0.29 0.00 0.00 0.00 0.00 46.02 46.13 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 -7.12 2.51 -0.19 0.99 1.43 -0.70 -4.96 118.68 110.64 1kaq s LEU 31 Ca 0.64 0.81 0.15 0.00 -1.03 0.00 0.00 54.13 54.70 1kaq s LEU 31 Cb -0.34 -3.32 -0.24 0.00 0.03 0.00 0.00 46.19 42.33 1kaq s LEU 31 CO 0.79 -1.90 0.11 0.47 0.23 0.00 0.00 176.35 176.05 1kaq n ASP 32 N -3.32 0.42 -3.55 2.29 8.00 0.15 -4.84 116.55 115.70 1kaq n ASP 32 Ca 0.08 0.04 -0.13 0.00 0.71 0.00 0.00 54.79 55.49 1kaq n ASP 32 Cb 0.61 0.64 -0.05 0.00 -0.02 0.00 0.00 41.12 42.29 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 -2.51 0.76 -0.14 -1.24 -1.05 -1.19 -4.90 118.70 108.43 1kaq s GLU 33 Ca -0.13 0.13 -0.05 0.00 -0.15 0.00 0.00 54.97 54.77 1kaq s GLU 33 Cb 0.07 0.36 -0.04 0.00 -0.44 0.00 0.00 34.13 34.08 1kaq s GLU 33 CO 0.80 -0.25 0.03 0.42 0.95 0.00 0.00 175.26 177.21 1kaq s ILE 34 N -1.35 4.56 -0.37 1.83 -1.09 -0.58 -2.29 121.20 121.91 1kaq s ILE 34 Ca -0.04 -0.13 -0.07 0.00 -2.23 0.00 0.00 60.65 58.18 1kaq s ILE 34 Cb -0.00 -3.00 0.05 0.00 -1.58 0.00 0.00 42.46 37.93 1kaq s ILE 34 CO 0.03 0.52 0.15 0.26 -1.23 0.00 0.00 174.94 174.68 1kaq s TRP 35 N -0.12 3.30 -0.37 3.97 0.51 -0.66 -1.03 118.94 124.55 1kaq s TRP 35 Ca 0.06 -1.51 -0.29 0.00 -2.12 0.00 0.00 56.10 52.24 1kaq s TRP 35 Cb -0.12 -2.53 0.00 0.00 -0.81 0.00 0.00 33.47 30.01 1kaq s TRP 35 CO 0.02 -0.77 1.43 -0.06 -0.51 0.00 0.00 176.95 177.05 1kaq s PHE 36 N 1.39 2.40 -0.44 -1.98 0.40 0.17 -1.35 117.98 118.58 1kaq s PHE 36 Ca 0.00 0.70 -0.07 0.00 -0.60 0.00 0.00 56.93 56.97 1kaq s PHE 36 Cb -0.21 -4.18 0.11 0.00 0.51 0.00 0.00 43.02 39.25 1kaq s PHE 36 CO 0.02 -2.05 0.29 1.41 0.70 0.00 0.00 175.22 175.59 1kaq s MET 37 N 4.79 2.35 0.10 0.44 1.75 -0.96 -1.80 119.30 125.96 1kaq s MET 37 Ca 0.62 -1.74 -0.30 0.00 -1.25 0.00 0.00 55.69 53.02 1kaq s MET 37 Cb -0.16 -3.80 -0.06 0.00 2.84 0.00 0.00 34.83 33.66 1kaq s MET 37 CO 0.30 -1.12 1.10 -2.14 -0.65 0.00 0.00 175.02 172.51 1kaq s PRO 38 N 1.30 4.54 0.50 4.11 0.02 -1.25 -2.19 135.00 142.03 1kaq s PRO 38 Ca 0.06 1.66 -0.19 0.00 0.02 0.00 0.00 61.00 62.54 1kaq s PRO 38 Cb -0.25 -3.35 -0.08 0.00 0.02 0.00 0.00 34.50 30.85 1kaq s PRO 38 CO -0.01 -0.06 1.03 -0.80 -0.33 0.00 0.00 177.00 176.83 1kaq s ASN 39 N 0.53 6.35 0.00 2.53 0.01 -1.14 -4.39 114.94 118.83 1kaq s ASN 39 Ca 0.53 1.85 -0.16 0.00 -0.71 0.00 0.00 52.86 54.37 1kaq s ASN 39 Cb -0.27 -2.55 -0.34 0.00 0.41 0.00 0.00 41.25 38.50 1kaq s ASN 39 CO 0.31 -0.78 0.92 -0.61 -1.51 0.00 0.00 177.10 175.44 1kaq h GLN 40 N 1.37 0.48 -1.77 -0.60 4.15 -1.90 -3.44 115.11 113.41 1kaq h GLN 40 Ca -0.49 -0.81 -0.14 0.00 0.77 0.00 0.00 58.65 57.97 1kaq h GLN 40 Cb 1.21 0.30 -0.29 0.00 0.21 0.00 0.00 27.48 28.92 1kaq h GLN 40 CO 0.59 1.39 -0.48 -1.50 -1.93 0.00 0.00 178.83 176.90 1kaq s ILE 41 N -2.56 -0.64 -0.35 2.39 2.07 -1.26 -4.83 121.20 116.01 1kaq s ILE 41 Ca -0.11 -0.14 -0.43 0.00 -1.41 0.00 0.00 60.65 58.56 1kaq s ILE 41 Cb 0.04 -0.88 -0.18 0.00 0.13 0.00 0.00 42.46 41.57 1kaq s ILE 41 CO 0.91 -0.16 1.63 -2.65 -1.91 0.00 0.00 174.94 172.76 1kaq n PRO 42 N 5.37 0.58 0.24 3.50 -0.02 -1.26 -2.19 135.00 141.21 1kaq n PRO 42 Ca -0.02 0.21 -0.15 0.00 -2.02 0.00 0.00 63.50 61.52 1kaq n PRO 42 Cb 0.50 -1.80 -0.08 0.00 -0.02 0.00 0.00 33.50 32.10 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 5.90 -0.59 0.00 0.52 0.13 -1.90 -3.05 132.00 133.01 1kaq h PRO 43 Ca -0.46 0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1kaq h PRO 43 Cb 1.35 0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.61 1kaq h PRO 43 CO 0.95 -0.39 0.00 -2.39 -0.23 0.00 0.00 178.00 175.94 1kaq n HIS 44 N -5.37 0.00 -2.80 1.56 1.44 -1.26 -3.81 115.22 104.97 1kaq n HIS 44 Ca -0.11 0.00 -0.10 0.00 -2.01 0.00 0.00 57.72 55.50 1kaq n HIS 44 Cb 0.28 0.00 0.07 0.00 0.12 0.00 0.00 29.99 30.46 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 -0.77 1.05 0.08 -1.40 2.85 -1.16 -4.95 118.16 113.87 1kaq n LYS 45 Ca 0.07 -2.23 0.12 0.00 -1.05 0.00 0.00 58.31 55.22 1kaq n LYS 45 Cb 0.03 -0.97 0.45 0.00 -0.65 0.00 0.00 35.03 33.89 1kaq n LYS 45 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1kaq n GLN 46 N 0.14 0.15 -1.35 -1.58 6.02 -1.20 -2.97 117.38 116.60 1kaq n GLN 46 Ca 0.08 0.28 -0.21 0.00 -0.01 0.00 0.00 57.00 57.14 1kaq n GLN 46 Cb 0.73 -1.74 0.11 0.00 1.02 0.00 0.00 30.24 30.36 1kaq n GLN 46 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 1kaq n ASN 47 N -2.01 4.81 0.00 1.08 3.02 -1.26 -4.91 115.26 115.99 1kaq n ASN 47 Ca 0.04 -3.76 0.00 0.00 -0.03 0.00 0.00 54.58 50.83 1kaq n ASN 47 Cb 0.29 -0.68 0.00 0.00 -0.61 0.00 0.00 39.78 38.78 1kaq n ASN 47 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1kaq n GLU 48 N -0.95 3.45 -0.20 3.52 1.02 -1.16 -5.07 120.64 121.25 1kaq n GLU 48 Ca 0.48 0.00 0.07 0.00 -0.02 0.00 0.00 57.16 57.68 1kaq n GLU 48 Cb 0.98 0.00 0.17 0.00 -0.02 0.00 0.00 31.44 32.57 1kaq n GLU 48 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1kaq n ASP 49 N 0.00 3.05 -0.76 1.62 8.00 -1.26 -5.06 116.55 122.13 1kaq n ASP 49 Ca 0.00 -1.97 -0.07 0.00 0.71 0.00 0.00 54.79 53.46 1kaq n ASP 49 Cb 0.00 -0.26 0.01 0.00 -0.02 0.00 0.00 41.12 40.85 1kaq n ASP 49 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1kaq n TYR 50 N 0.71 -0.78 -3.66 1.24 4.11 -1.26 -4.68 117.16 112.83 1kaq n TYR 50 Ca 0.13 0.03 -0.39 0.00 -0.00 0.00 0.00 57.90 57.68 1kaq n TYR 50 Cb 0.45 -0.27 -0.12 0.00 -0.00 0.00 0.00 39.34 39.41 1kaq n TYR 50 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 1kaq s THR 51 N -0.38 4.38 0.00 -3.48 -4.23 -1.26 -4.83 115.64 105.84 1kaq s THR 51 Ca 0.07 -0.71 0.00 0.00 -1.18 0.00 0.00 61.69 59.88 1kaq s THR 51 Cb -0.02 -3.34 0.00 0.00 1.34 0.00 0.00 72.50 70.48 1kaq s THR 51 CO 0.15 -0.07 0.00 0.47 -0.54 0.00 0.00 174.62 174.63 1kaq n ASP 52 N 4.95 0.00 0.00 3.99 8.00 -1.26 -4.41 116.55 127.81 1kaq n ASP 52 Ca -0.13 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.37 1kaq n ASP 52 Cb 0.47 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.57 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 0.00 0.00 -0.38 -2.24 2.88 -1.26 -4.60 113.62 108.03 1kaq n SER 53 Ca 0.00 0.00 0.29 0.00 -1.33 0.00 0.00 58.87 57.83 1kaq n SER 53 Cb 0.00 0.00 0.56 0.00 -0.75 0.00 0.00 64.21 64.02 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 0.66 0.05 0.66 3.57 -1.98 0.87 116.94 120.77 1kaq h PHE 54 Ca 0.00 0.03 -0.24 0.00 3.53 0.00 0.00 57.97 61.29 1kaq h PHE 54 Cb 0.00 -0.17 -0.01 0.00 2.79 0.00 0.00 35.95 38.55 1kaq h PHE 54 CO 0.00 -0.11 -1.10 0.45 -2.23 0.00 0.00 178.31 175.32 1kaq h HIS 55 N 0.24 0.22 -0.53 0.41 3.86 -1.81 -1.69 115.15 115.86 1kaq h HIS 55 Ca 0.72 -0.16 -0.04 0.00 -1.16 0.00 0.00 60.37 59.73 1kaq h HIS 55 Cb 2.01 -0.01 -0.02 0.00 1.06 0.00 0.00 27.41 30.45 1kaq h HIS 55 CO -0.01 1.12 0.17 0.00 0.86 0.00 0.00 177.93 180.07 1kaq h ARG 56 N 0.04 0.82 0.00 2.45 3.08 0.36 0.43 114.38 121.55 1kaq h ARG 56 Ca -0.06 -0.18 -0.10 0.00 0.07 0.00 0.00 59.98 59.71 1kaq h ARG 56 Cb 1.84 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 31.76 1kaq h ARG 56 CO 0.16 0.75 -0.49 0.28 -1.07 0.00 0.00 179.97 179.60 1kaq h VAL 57 N 0.72 1.35 -0.06 2.04 2.07 -0.54 0.29 116.25 122.12 1kaq h VAL 57 Ca 0.17 -1.70 -0.07 0.00 0.82 0.00 0.00 66.70 65.92 1kaq h VAL 57 Cb 0.27 1.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1kaq h VAL 57 CO -0.01 0.48 -0.25 -0.33 0.02 0.00 0.00 177.57 177.48 1kaq h GLU 58 N 0.00 0.27 -0.62 1.57 4.39 -0.47 -1.57 114.58 118.16 1kaq h GLU 58 Ca -0.00 -0.22 -0.04 0.00 0.34 0.00 0.00 59.36 59.44 1kaq h GLU 58 Cb 0.88 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.55 1kaq h GLU 58 CO 0.06 0.86 0.24 0.52 -1.16 0.00 0.00 179.01 179.53 1kaq h MET 59 N -0.25 0.93 -0.67 2.33 2.86 -0.03 -2.61 114.93 117.50 1kaq h MET 59 Ca -0.02 -0.17 0.07 0.00 -2.06 0.00 0.00 59.70 57.52 1kaq h MET 59 Cb 0.90 -0.15 -0.06 0.00 0.06 0.00 0.00 31.60 32.36 1kaq h MET 59 CO 0.05 0.80 0.35 1.25 1.06 0.00 0.00 176.91 180.42 1kaq h LEU 60 N 0.87 0.51 -1.66 1.22 6.46 -0.39 -1.66 115.31 120.66 1kaq h LEU 60 Ca 0.20 0.04 -0.01 0.00 -0.12 0.00 0.00 57.88 57.99 1kaq h LEU 60 Cb 0.22 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 40.08 1kaq h LEU 60 CO -0.01 0.32 0.06 0.11 -0.62 0.00 0.00 178.44 178.29 1kaq h LYS 61 N 0.64 0.27 0.12 1.25 1.57 -0.92 -2.91 116.57 116.60 1kaq h LYS 61 Ca 0.31 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 59.05 1kaq h LYS 61 Cb 0.23 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.49 1kaq h LYS 61 CO -0.21 0.25 -0.06 -0.07 -0.57 0.00 0.00 179.45 178.80 1kaq h LEU 62 N 0.28 -0.14 -0.88 2.94 3.38 -1.03 -3.14 115.31 116.72 1kaq h LEU 62 Ca 0.07 -0.42 0.23 0.00 0.09 0.00 0.00 57.88 57.85 1kaq h LEU 62 Cb 0.10 0.04 -0.14 0.00 0.09 0.00 0.00 40.66 40.75 1kaq h LEU 62 CO -0.00 0.43 0.29 0.00 0.09 0.00 0.00 178.44 179.25 1kaq h ALA 63 N -0.15 1.33 -0.66 1.53 0.00 -1.24 -2.58 119.26 117.49 1kaq h ALA 63 Ca -0.02 0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1kaq h ALA 63 Cb 0.55 0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1kaq h ALA 63 CO 0.03 -0.43 0.00 0.44 0.00 0.00 0.00 179.25 179.29 1kaq n ILE 64 N -5.16 1.76 -0.06 0.00 -5.35 -1.12 -4.60 119.36 104.83 1kaq n ILE 64 Ca 0.22 -1.16 -0.11 0.00 -0.27 0.00 0.00 62.75 61.42 1kaq n ILE 64 Cb 0.68 0.15 -0.05 0.00 -1.74 0.00 0.00 39.64 38.67 1kaq n ILE 64 CO 0.00 0.00 0.00 1.56 -1.76 0.00 0.00 176.55 176.35 1kaq h GLN 65 N 4.15 0.32 0.00 6.28 4.20 -1.40 -3.12 115.11 125.54 1kaq h GLN 65 Ca 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.61 1kaq h GLN 65 Cb 1.42 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 29.17 1kaq h GLN 65 CO 0.22 0.51 0.00 -1.13 -0.67 0.00 0.00 178.83 177.76 1kaq n SER 66 N -4.73 0.00 -4.25 1.46 3.41 -1.26 -4.53 113.62 103.71 1kaq n SER 66 Ca -0.05 0.06 -0.37 0.00 -0.26 0.00 0.00 58.87 58.25 1kaq n SER 66 Cb 0.21 -0.23 -0.13 0.00 -0.26 0.00 0.00 64.21 63.80 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 -2.47 5.15 0.56 4.04 3.04 -1.18 -4.97 114.94 119.11 1kaq s ASN 67 Ca 0.11 -1.11 0.24 0.00 0.04 0.00 0.00 52.86 52.13 1kaq s ASN 67 Cb 0.07 -1.83 1.52 0.00 -1.54 0.00 0.00 41.25 39.48 1kaq s ASN 67 CO 0.15 -0.29 2.14 -0.65 -3.04 0.00 0.00 177.10 175.41 1kaq h PRO 68 N 8.16 0.00 -0.01 0.43 0.11 -1.86 -2.11 132.00 136.72 1kaq h PRO 68 Ca -0.24 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1kaq h PRO 68 Cb 1.08 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1kaq h PRO 68 CO 0.58 0.00 -0.08 0.43 -0.21 0.00 0.00 178.00 178.72 1kaq n SER 69 N -4.16 1.41 -4.79 -2.05 7.64 -1.26 -4.84 113.62 105.56 1kaq n SER 69 Ca 0.00 -1.32 -0.36 0.00 1.01 0.00 0.00 58.87 58.19 1kaq n SER 69 Cb 0.22 0.05 -0.07 0.00 -1.01 0.00 0.00 64.21 63.40 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 -2.16 3.51 0.02 1.43 2.99 -0.79 -1.52 117.98 121.45 1kaq s PHE 70 Ca 0.33 0.49 0.02 0.00 0.00 0.00 0.00 56.93 57.77 1kaq s PHE 70 Cb 0.20 -2.12 -0.02 0.00 0.00 0.00 0.00 43.02 41.09 1kaq s PHE 70 CO 0.39 0.48 -0.06 0.15 -0.00 0.00 0.00 175.22 176.18 1kaq s LYS 71 N -0.25 0.44 0.23 0.44 1.02 -0.20 -4.92 119.74 116.51 1kaq s LYS 71 Ca 0.13 -0.50 -0.19 0.00 0.02 0.00 0.00 55.97 55.43 1kaq s LYS 71 Cb -0.12 -0.28 -0.08 0.00 -0.52 0.00 0.00 37.83 36.83 1kaq s LYS 71 CO 0.02 0.06 0.72 -1.17 -0.92 0.00 0.00 175.35 174.06 1kaq s LEU 72 N -0.96 4.30 -0.24 3.17 0.20 -1.26 0.45 118.68 124.34 1kaq s LEU 72 Ca -0.06 1.39 -0.04 0.00 0.69 0.00 0.00 54.13 56.12 1kaq s LEU 72 Cb -0.07 -3.65 0.08 0.00 -0.43 0.00 0.00 46.19 42.13 1kaq s LEU 72 CO 0.00 0.00 0.10 -0.70 -0.29 0.00 0.00 176.35 175.46 1kaq s GLU 73 N -2.11 0.28 -0.29 1.98 2.56 -0.74 -4.84 118.70 115.54 1kaq s GLU 73 Ca 0.44 -0.43 0.08 0.00 0.00 0.00 0.00 54.97 55.06 1kaq s GLU 73 Cb -0.16 -1.63 0.64 0.00 2.00 0.00 0.00 34.13 34.98 1kaq s GLU 73 CO 0.20 -0.84 1.66 1.28 -0.56 0.00 0.00 175.26 177.01 1kaq n LEU 74 N 5.18 5.57 -0.20 2.70 4.77 -1.26 -3.89 117.00 129.87 1kaq n LEU 74 Ca -0.06 -2.90 -0.01 0.00 -0.03 0.00 0.00 56.01 53.01 1kaq n LEU 74 Cb 0.45 -0.72 0.10 0.00 -2.33 0.00 0.00 43.42 40.92 1kaq n LEU 74 CO 0.08 0.75 0.99 1.62 -1.33 0.00 0.00 177.39 179.51 1kaq h VAL 75 N 2.22 0.79 0.00 4.08 3.04 -1.95 -0.32 116.25 124.12 1kaq h VAL 75 Ca 0.25 -0.14 -0.01 0.00 -1.01 0.00 0.00 66.70 65.78 1kaq h VAL 75 Cb 2.15 0.34 -0.00 0.00 -2.01 0.00 0.00 31.29 31.76 1kaq h VAL 75 CO 0.66 0.08 -0.07 -0.33 -1.01 0.00 0.00 177.57 176.90 1kaq h GLU 76 N 0.42 0.00 0.00 4.17 5.08 -1.81 -1.37 114.58 121.07 1kaq h GLU 76 Ca 0.30 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.66 1kaq h GLU 76 Cb 0.35 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.60 1kaq h GLU 76 CO -0.29 0.07 0.00 -1.33 -1.00 0.00 0.00 179.01 176.46 1kaq n MET 77 N -3.56 0.54 -3.85 2.33 2.81 -0.14 -4.34 117.12 110.91 1kaq n MET 77 Ca -0.02 0.01 -0.31 0.00 -1.81 0.00 0.00 57.70 55.57 1kaq n MET 77 Cb 0.19 -1.50 -0.11 0.00 -0.71 0.00 0.00 33.22 31.08 1kaq n MET 77 CO 0.00 0.00 0.00 -2.00 1.51 0.00 0.00 175.97 175.48 1kaq s GLU 78 N -2.43 2.45 0.00 0.03 2.12 -0.52 -4.85 118.70 115.50 1kaq s GLU 78 Ca 0.31 -2.97 0.00 0.00 0.36 0.00 0.00 54.97 52.68 1kaq s GLU 78 Cb 0.19 -3.52 0.00 0.00 0.26 0.00 0.00 34.13 31.06 1kaq s GLU 78 CO 0.41 -1.21 0.00 -2.13 -0.54 0.00 0.00 175.26 171.79 1kaq n ARG 79 N 2.65 0.00 0.00 4.30 0.00 -1.26 -5.00 116.66 117.34 1kaq n ARG 79 Ca 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.98 1kaq n ARG 79 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.81 1kaq n ARG 79 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.63 176.78 1kaq n GLU 80 N 0.00 -0.67 -1.23 -0.14 0.00 -1.26 -4.98 120.64 112.36 1kaq n GLU 80 Ca 0.00 0.00 0.15 0.00 0.00 0.00 0.00 57.16 57.31 1kaq n GLU 80 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 31.44 31.36 1kaq n GLU 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1kaq n GLY 81 N 1.12 -3.15 3.66 -1.84 0.00 -1.26 -4.82 105.19 98.90 1kaq n GLY 81 Ca 0.00 -1.11 -0.60 0.00 0.00 0.00 0.00 46.02 44.31 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 -4.01 0.75 -2.14 1.61 -0.02 -1.26 -4.63 135.00 125.30 1kaq n PRO 82 Ca -0.07 0.27 -0.30 0.00 -2.02 0.00 0.00 63.50 61.38 1kaq n PRO 82 Cb 0.58 -1.93 -0.05 0.00 -0.02 0.00 0.00 33.50 32.08 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 3.98 5.35 -0.21 2.55 0.01 -0.93 -4.89 113.70 119.56 1kaq s SER 83 Ca 1.03 -1.30 -0.26 0.00 1.31 0.00 0.00 55.95 56.73 1kaq s SER 83 Cb -1.20 -2.57 -0.00 0.00 0.21 0.00 0.00 66.02 62.45 1kaq s SER 83 CO 0.69 -2.65 0.90 -0.31 0.41 0.00 0.00 173.24 172.27 1kaq s TYR 84 N 9.56 3.35 0.58 2.43 1.51 -1.26 -4.31 117.35 129.21 1kaq s TYR 84 Ca 0.66 1.28 0.29 0.00 -1.01 0.00 0.00 57.07 58.29 1kaq s TYR 84 Cb -0.03 -3.11 1.44 0.00 -0.11 0.00 0.00 41.96 40.16 1kaq s TYR 84 CO 0.05 -0.38 1.85 1.15 -1.11 0.00 0.00 175.55 177.12 1kaq h THR 85 N 5.36 0.37 0.41 -0.71 2.02 -1.93 -1.72 112.91 116.71 1kaq h THR 85 Ca -0.24 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 66.92 1kaq h THR 85 Cb 1.10 0.56 0.00 0.00 -1.74 0.00 0.00 68.15 68.07 1kaq h THR 85 CO 0.89 0.00 -0.20 0.15 0.37 0.00 0.00 175.52 176.74 1kaq h PHE 86 N 0.00 -0.51 -0.86 3.16 3.57 -1.92 -0.92 116.94 119.46 1kaq h PHE 86 Ca 0.27 -0.01 0.17 0.00 3.53 0.00 0.00 57.97 61.93 1kaq h PHE 86 Cb 1.40 0.17 -0.16 0.00 2.79 0.00 0.00 35.95 40.14 1kaq h PHE 86 CO 0.00 -0.32 -0.21 -0.44 -2.23 0.00 0.00 178.31 175.12 1kaq h ASP 87 N -0.78 -0.78 0.53 0.41 3.45 -1.70 0.12 116.42 117.66 1kaq h ASP 87 Ca -0.06 0.26 -0.03 0.00 0.43 0.00 0.00 57.03 57.63 1kaq h ASP 87 Cb 0.42 0.53 0.01 0.00 -0.56 0.00 0.00 39.33 39.73 1kaq h ASP 87 CO 0.09 -0.28 -0.25 0.74 -1.57 0.00 0.00 179.24 177.97 1kaq h THR 88 N 0.00 0.36 -0.75 0.35 2.02 -1.48 -2.27 112.91 111.15 1kaq h THR 88 Ca 0.41 -0.36 0.16 0.00 0.77 0.00 0.00 66.41 67.40 1kaq h THR 88 Cb 0.64 0.49 -0.05 0.00 -1.74 0.00 0.00 68.15 67.49 1kaq h THR 88 CO -0.88 0.05 0.50 0.58 0.37 0.00 0.00 175.52 176.14 1kaq h VAL 89 N -0.97 0.76 0.07 3.16 2.07 -0.63 0.34 116.25 121.05 1kaq h VAL 89 Ca -0.07 -0.11 -0.00 0.00 0.82 0.00 0.00 66.70 67.33 1kaq h VAL 89 Cb 0.62 0.41 -0.00 0.00 -1.52 0.00 0.00 31.29 30.80 1kaq h VAL 89 CO 0.12 0.06 -0.06 0.28 0.02 0.00 0.00 177.57 177.99 1kaq h SER 90 N 0.32 -0.16 -0.68 0.57 0.02 -0.61 0.82 113.55 113.83 1kaq h SER 90 Ca 0.37 0.01 0.11 0.00 -0.84 0.00 0.00 61.79 61.44 1kaq h SER 90 Cb 0.97 0.05 -0.12 0.00 0.14 0.00 0.00 62.40 63.44 1kaq h SER 90 CO -0.10 -0.08 -0.39 0.25 -1.14 0.00 0.00 176.83 175.37 1kaq h LEU 91 N -0.13 -1.37 -0.43 5.07 5.85 -0.57 -1.12 115.31 122.62 1kaq h LEU 91 Ca -0.01 0.25 0.09 0.00 0.84 0.00 0.00 57.88 59.05 1kaq h LEU 91 Cb 0.11 0.66 -0.09 0.00 0.37 0.00 0.00 40.66 41.70 1kaq h LEU 91 CO -0.00 -0.31 -0.24 -0.07 -0.34 0.00 0.00 178.44 177.48 1kaq h LEU 92 N -0.15 -0.81 0.00 2.25 3.38 -0.20 0.40 115.31 120.18 1kaq h LEU 92 Ca 0.23 0.17 0.00 0.00 0.09 0.00 0.00 57.88 58.38 1kaq h LEU 92 Cb 0.56 0.42 0.00 0.00 0.09 0.00 0.00 40.66 41.73 1kaq h LEU 92 CO -0.75 -0.26 0.01 0.29 0.09 0.00 0.00 178.44 177.81 1kaq n LYS 93 N -5.40 0.00 -0.10 1.13 5.02 0.26 -1.52 118.16 117.56 1kaq n LYS 93 Ca 0.02 0.08 -0.15 0.00 -2.02 0.00 0.00 58.31 56.25 1kaq n LYS 93 Cb 0.31 -1.51 -0.09 0.00 -0.02 0.00 0.00 35.03 33.73 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 -1.06 0.49 0.07 1.97 7.27 0.14 -4.28 117.38 121.98 1kaq n GLN 94 Ca 0.00 0.13 -0.04 0.00 0.07 0.00 0.00 57.00 57.16 1kaq n GLN 94 Cb 0.01 -1.38 0.16 0.00 2.41 0.00 0.00 30.24 31.44 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 -0.13 0.30 -3.05 3.69 3.08 -0.68 -3.36 114.38 114.24 1kaq h ARG 95 Ca -0.46 -0.17 -0.62 0.00 0.07 0.00 0.00 59.98 58.80 1kaq h ARG 95 Cb 1.66 0.01 -0.41 0.00 0.08 0.00 0.00 29.97 31.31 1kaq h ARG 95 CO -0.11 0.72 -0.66 0.71 -1.07 0.00 0.00 179.97 179.56 1kaq s TYR 96 N -4.02 2.91 -0.54 3.04 1.51 -0.57 -4.92 117.35 114.74 1kaq s TYR 96 Ca -0.05 -3.02 0.24 0.00 -1.01 0.00 0.00 57.07 53.23 1kaq s TYR 96 Cb 0.13 -2.38 0.48 0.00 -0.11 0.00 0.00 41.96 40.08 1kaq s TYR 96 CO 0.79 -0.67 1.59 -1.35 -1.11 0.00 0.00 175.55 174.81 1kaq h PRO 97 N 5.91 0.00 -0.30 -1.71 0.11 -1.74 -3.33 132.00 130.94 1kaq h PRO 97 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 1kaq h PRO 97 Cb 0.83 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.94 1kaq h PRO 97 CO 0.63 0.00 0.00 0.09 -0.21 0.00 0.00 178.00 178.51 1kaq n ASN 98 N -2.68 2.96 -4.80 -2.05 4.13 -1.26 -4.97 115.26 106.59 1kaq n ASN 98 Ca 0.04 -1.87 -0.28 0.00 1.68 0.00 0.00 54.58 54.15 1kaq n ASN 98 Cb 0.49 -0.19 -0.06 0.00 -1.54 0.00 0.00 39.78 38.48 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 -1.19 5.59 -0.27 6.41 1.01 -1.25 -4.13 116.67 122.83 1kaq s ASP 99 Ca 0.28 -0.05 -0.21 0.00 0.71 0.00 0.00 52.55 53.28 1kaq s ASP 99 Cb 0.16 -1.50 -0.01 0.00 1.01 0.00 0.00 42.92 42.58 1kaq s ASP 99 CO 0.23 0.11 0.67 -1.58 0.21 0.00 0.00 175.17 174.81 1kaq s GLN 100 N -2.80 4.06 -0.13 8.23 0.74 0.37 -4.93 119.66 125.20 1kaq s GLN 100 Ca 0.31 0.55 -0.01 0.00 0.05 0.00 0.00 55.36 56.25 1kaq s GLN 100 Cb -0.11 -3.67 -0.02 0.00 1.10 0.00 0.00 33.01 30.30 1kaq s GLN 100 CO 0.23 -0.49 -0.09 -0.51 -0.55 0.00 0.00 175.29 173.89 1kaq s LEU 101 N 2.61 2.99 0.03 3.68 1.43 -1.26 0.48 118.68 128.64 1kaq s LEU 101 Ca 0.28 -0.21 0.06 0.00 -1.03 0.00 0.00 54.13 53.22 1kaq s LEU 101 Cb -0.15 -1.69 -0.02 0.00 0.03 0.00 0.00 46.19 44.36 1kaq s LEU 101 CO 0.09 0.19 -0.17 -0.36 0.23 0.00 0.00 176.35 176.34 1kaq s PHE 102 N 0.23 1.46 0.24 0.29 0.40 0.31 -4.12 117.98 116.78 1kaq s PHE 102 Ca -0.06 -0.34 0.05 0.00 -0.60 0.00 0.00 56.93 55.98 1kaq s PHE 102 Cb -0.15 -0.88 -0.03 0.00 0.51 0.00 0.00 43.02 42.47 1kaq s PHE 102 CO 0.04 0.05 0.32 0.12 0.70 0.00 0.00 175.22 176.44 1kaq s PHE 103 N -0.75 3.38 -0.03 0.36 5.36 0.88 0.94 117.98 128.12 1kaq s PHE 103 Ca 0.04 -0.03 0.01 0.00 -0.96 0.00 0.00 56.93 55.99 1kaq s PHE 103 Cb -0.08 -1.54 0.01 0.00 -0.34 0.00 0.00 43.02 41.08 1kaq s PHE 103 CO 0.01 0.46 -0.04 0.42 -1.46 0.00 0.00 175.22 174.62 1kaq s ILE 104 N -1.99 0.42 0.05 3.12 1.01 -0.38 -0.05 121.20 123.37 1kaq s ILE 104 Ca 0.34 -0.11 -0.01 0.00 0.00 0.00 0.00 60.65 60.86 1kaq s ILE 104 Cb -0.09 -0.43 -0.04 0.00 0.01 0.00 0.00 42.46 41.91 1kaq s ILE 104 CO 0.28 0.17 -0.03 0.27 0.00 0.00 0.00 174.94 175.63 1kaq s ILE 105 N 0.58 0.21 0.34 2.92 -4.36 -0.76 -4.42 121.20 115.71 1kaq s ILE 105 Ca -0.07 -1.76 0.07 0.00 -0.26 0.00 0.00 60.65 58.64 1kaq s ILE 105 Cb -0.10 -1.45 -0.02 0.00 1.25 0.00 0.00 42.46 42.13 1kaq s ILE 105 CO -0.00 -0.97 0.37 -0.83 0.24 0.00 0.00 174.94 173.75 1kaq s GLY 106 N -2.85 1.73 0.48 6.27 0.00 -1.26 -2.08 107.32 109.62 1kaq s GLY 106 Ca 0.06 -1.59 0.38 0.00 0.00 0.00 0.00 44.72 43.57 1kaq s GLY 106 CO -0.10 -1.51 1.58 0.00 0.00 0.00 0.00 173.10 173.08 1kaq h ALA 107 N 1.09 3.18 0.01 3.20 0.00 -1.88 0.22 119.26 125.09 1kaq h ALA 107 Ca -0.45 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1kaq h ALA 107 Cb 1.26 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 19.25 1kaq h ALA 107 CO 0.56 -1.83 -0.10 0.22 0.00 0.00 0.00 179.25 178.10 1kaq h ASP 108 N 0.01 -0.29 -0.73 0.00 3.58 -1.93 -2.68 116.42 114.38 1kaq h ASP 108 Ca 0.90 0.03 -0.02 0.00 0.42 0.00 0.00 57.03 58.36 1kaq h ASP 108 Cb 3.13 0.11 -0.04 0.00 1.72 0.00 0.00 39.33 44.26 1kaq h ASP 108 CO -0.31 -0.10 0.39 0.24 -2.88 0.00 0.00 179.24 176.59 1kaq h MET 109 N -0.13 1.04 -0.65 0.28 2.86 -0.98 -3.03 114.93 114.33 1kaq h MET 109 Ca 0.00 -0.12 0.13 0.00 -2.06 0.00 0.00 59.70 57.65 1kaq h MET 109 Cb 0.13 -0.20 -0.12 0.00 0.06 0.00 0.00 31.60 31.47 1kaq h MET 109 CO -0.06 0.77 -0.11 0.82 1.06 0.00 0.00 176.91 179.40 1kaq h ILE 110 N 1.04 0.38 -0.26 -1.22 2.04 -1.06 0.67 117.51 119.10 1kaq h ILE 110 Ca 0.26 -0.01 0.04 0.00 1.00 0.00 0.00 64.86 66.15 1kaq h ILE 110 Cb 0.05 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.46 1kaq h ILE 110 CO -0.04 0.01 0.18 -0.33 0.00 0.00 0.00 178.15 177.96 1kaq h GLU 111 N 0.03 0.17 -0.00 2.37 5.08 -1.35 -1.69 114.58 119.20 1kaq h GLU 111 Ca 0.32 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.67 1kaq h GLU 111 Cb 0.51 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.72 1kaq h GLU 111 CO -0.63 0.11 -0.15 0.98 -1.00 0.00 0.00 179.01 178.32 1kaq n TYR 112 N -4.49 0.00 -0.30 4.33 4.19 0.22 -4.42 117.16 116.69 1kaq n TYR 112 Ca 0.02 0.00 0.05 0.00 3.31 0.00 0.00 57.90 61.28 1kaq n TYR 112 Cb 0.21 -0.24 0.14 0.00 0.49 0.00 0.00 39.34 39.94 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 0.43 -0.70 0.09 2.98 4.07 -0.27 -2.58 115.31 119.33 1kaq h LEU 113 Ca 0.00 0.25 0.00 0.00 0.08 0.00 0.00 57.88 58.22 1kaq h LEU 113 Cb 0.40 0.50 -0.02 0.00 1.08 0.00 0.00 40.66 42.63 1kaq h LEU 113 CO 0.00 -0.28 -0.24 1.55 -1.08 0.00 0.00 178.44 178.39 1kaq h PRO 114 N 0.02 -0.35 -5.79 1.13 0.13 -1.83 -3.19 132.00 122.12 1kaq h PRO 114 Ca 0.44 0.02 -0.35 0.00 -0.87 0.00 0.00 66.00 65.24 1kaq h PRO 114 Cb 0.73 0.08 -0.05 0.00 0.13 0.00 0.00 31.00 31.89 1kaq h PRO 114 CO -0.86 -0.24 0.90 0.15 -0.23 0.00 0.00 178.00 177.72 1kaq s LYS 115 N -4.25 2.60 -0.30 0.86 1.02 -0.97 -4.73 119.74 113.96 1kaq s LYS 115 Ca -0.08 -0.09 -0.10 0.00 0.02 0.00 0.00 55.97 55.72 1kaq s LYS 115 Cb 0.03 -4.90 0.18 0.00 -0.52 0.00 0.00 37.83 32.61 1kaq s LYS 115 CO 0.27 -3.19 0.97 -0.46 -0.92 0.00 0.00 175.35 172.02 1kaq s TRP 116 N 9.71 -0.72 -0.58 3.18 -0.11 -1.21 -4.93 118.94 124.29 1kaq s TRP 116 Ca 0.69 0.70 -0.40 0.00 1.22 0.00 0.00 56.10 58.31 1kaq s TRP 116 Cb -0.08 0.23 -0.18 0.00 -1.50 0.00 0.00 33.47 31.94 1kaq s TRP 116 CO 0.04 -0.40 2.27 0.98 -4.62 0.00 0.00 176.95 175.22 1kaq n TYR 117 N 5.42 1.11 -2.66 5.86 9.36 -1.26 -2.10 117.16 132.88 1kaq n TYR 117 Ca -0.04 0.61 -0.17 0.00 3.32 0.00 0.00 57.90 61.62 1kaq n TYR 117 Cb 0.54 -2.35 0.02 0.00 -0.63 0.00 0.00 39.34 36.91 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 7.83 -2.96 -0.14 2.98 5.02 -1.26 -4.52 118.16 125.10 1kaq n LYS 118 Ca 0.55 0.76 -0.05 0.00 -2.02 0.00 0.00 58.31 57.54 1kaq n LYS 118 Cb 0.02 -5.22 0.01 0.00 -0.02 0.00 0.00 35.03 29.82 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 -0.70 -0.90 -1.28 -0.35 5.85 -1.74 -1.07 115.31 115.12 1kaq h LEU 119 Ca -0.41 0.19 0.25 0.00 0.84 0.00 0.00 57.88 58.74 1kaq h LEU 119 Cb 1.29 0.46 -0.10 0.00 0.37 0.00 0.00 40.66 42.68 1kaq h LEU 119 CO 0.46 -0.28 0.65 0.44 -0.34 0.00 0.00 178.44 179.37 1kaq h ASP 120 N -0.17 0.52 0.64 1.25 3.32 -1.92 0.68 116.42 120.75 1kaq h ASP 120 Ca 0.21 0.09 -0.27 0.00 0.02 0.00 0.00 57.03 57.08 1kaq h ASP 120 Cb 0.50 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.04 1kaq h ASP 120 CO -0.56 0.12 -1.36 -0.33 -1.72 0.00 0.00 179.24 175.39 1kaq h GLU 121 N 0.47 0.15 -0.10 3.56 3.07 -1.71 -3.27 114.58 116.75 1kaq h GLU 121 Ca 0.59 -0.26 -0.02 0.00 -0.50 0.00 0.00 59.36 59.17 1kaq h GLU 121 Cb 1.37 0.10 -0.00 0.00 -0.84 0.00 0.00 28.75 29.38 1kaq h GLU 121 CO -0.33 1.02 -0.01 1.25 -1.40 0.00 0.00 179.01 179.54 1kaq h LEU 122 N 0.04 0.18 -1.92 1.33 5.85 0.28 -2.35 115.31 118.71 1kaq h LEU 122 Ca -0.17 -0.34 0.14 0.00 0.84 0.00 0.00 57.88 58.36 1kaq h LEU 122 Cb 1.94 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 42.90 1kaq h LEU 122 CO 0.15 0.47 0.51 -0.07 -0.34 0.00 0.00 178.44 179.16 1kaq h LEU 123 N -0.12 0.00 -0.01 2.25 3.38 0.16 0.69 115.31 121.66 1kaq h LEU 123 Ca 0.03 0.00 -0.27 0.00 0.09 0.00 0.00 57.88 57.73 1kaq h LEU 123 Cb 0.39 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.16 1kaq h LEU 123 CO 0.01 0.00 -1.06 -1.13 0.09 0.00 0.00 178.44 176.35 1kaq h ASN 124 N 0.00 0.86 0.03 -0.43 -0.73 -1.48 -3.36 115.58 110.46 1kaq h ASN 124 Ca 0.24 -0.70 -0.00 0.00 1.87 0.00 0.00 56.30 57.70 1kaq h ASN 124 Cb 1.26 -0.26 0.00 0.00 0.27 0.00 0.00 38.32 39.58 1kaq h ASN 124 CO -0.00 1.50 -0.01 -0.07 -0.37 0.00 0.00 177.43 178.48 1kaq h LEU 125 N 0.36 -0.03 -8.15 0.34 3.38 0.71 -3.47 115.31 108.45 1kaq h LEU 125 Ca -0.13 -0.28 -0.12 0.00 0.09 0.00 0.00 57.88 57.43 1kaq h LEU 125 Cb 1.71 0.01 -0.16 0.00 0.09 0.00 0.00 40.66 42.31 1kaq h LEU 125 CO 0.20 0.27 -0.64 -0.51 0.09 0.00 0.00 178.44 177.85 1kaq s ILE 126 N -4.99 0.19 0.00 1.22 2.07 -0.86 -5.09 121.20 113.75 1kaq s ILE 126 Ca -0.15 -1.60 -0.18 0.00 -1.41 0.00 0.00 60.65 57.31 1kaq s ILE 126 Cb 0.03 -1.32 -0.06 0.00 0.13 0.00 0.00 42.46 41.25 1kaq s ILE 126 CO 0.66 -0.88 0.51 -1.10 -1.91 0.00 0.00 174.94 172.21 1kaq s GLN 127 N -3.55 4.15 0.37 3.50 -0.21 -1.26 -4.53 119.66 118.14 1kaq s GLN 127 Ca 0.03 0.58 -0.02 0.00 0.02 0.00 0.00 55.36 55.97 1kaq s GLN 127 Cb 0.05 -3.28 -0.04 0.00 1.00 0.00 0.00 33.01 30.74 1kaq s GLN 127 CO -0.09 0.53 0.61 -0.06 -2.12 0.00 0.00 175.29 174.16 1kaq s PHE 128 N -0.65 3.51 -0.09 0.91 0.40 -1.26 -0.08 117.98 120.72 1kaq s PHE 128 Ca 0.27 0.54 -0.01 0.00 -0.60 0.00 0.00 56.93 57.13 1kaq s PHE 128 Cb -0.18 -2.05 0.03 0.00 0.51 0.00 0.00 43.02 41.33 1kaq s PHE 128 CO 0.15 0.03 -0.03 0.42 0.70 0.00 0.00 175.22 176.49 1kaq s ILE 129 N -2.37 0.66 0.12 0.64 1.01 0.92 -3.12 121.20 119.07 1kaq s ILE 129 Ca 0.43 -0.07 -0.01 0.00 0.00 0.00 0.00 60.65 61.00 1kaq s ILE 129 Cb -0.10 -0.75 -0.04 0.00 0.01 0.00 0.00 42.46 41.57 1kaq s ILE 129 CO 0.37 0.30 0.31 -0.83 0.00 0.00 0.00 174.94 175.09 1kaq s GLY 130 N 1.78 2.06 0.00 6.18 0.00 0.18 -1.83 107.32 115.69 1kaq s GLY 130 Ca 0.04 -0.78 0.00 0.00 0.00 0.00 0.00 44.72 43.98 1kaq s GLY 130 CO -0.06 -0.74 0.00 -0.62 0.00 0.00 0.00 173.10 171.68 1kaq n VAL 131 N -0.07 0.00 0.00 1.40 0.31 -0.88 -1.49 118.33 117.60 1kaq n VAL 131 Ca -0.04 0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.30 1kaq n VAL 131 Cb 0.52 -0.77 0.00 0.00 -0.91 0.00 0.00 33.84 32.68 1kaq n VAL 131 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 1kaq n LYS 132 N -1.31 0.00 -4.46 5.55 2.85 -1.26 -4.65 118.16 114.88 1kaq n LYS 132 Ca 0.00 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.93 1kaq n LYS 132 Cb 0.00 0.00 -0.10 0.00 -0.65 0.00 0.00 35.03 34.28 1kaq n LYS 132 CO 0.00 0.00 0.00 0.50 -0.05 0.00 0.00 177.40 177.85 1kaq s ARG 133 N -2.30 2.65 0.15 -1.58 3.52 -1.26 -4.74 118.95 115.39 1kaq s ARG 133 Ca 0.00 -0.65 -0.31 0.00 -0.13 0.00 0.00 55.73 54.64 1kaq s ARG 133 Cb 0.00 -2.56 -0.08 0.00 -1.56 0.00 0.00 34.95 30.74 1kaq s ARG 133 CO 0.00 0.62 1.38 -2.14 -0.81 0.00 0.00 175.30 174.35 1kaq s PRO 134 N -1.28 4.33 0.00 5.12 0.02 -1.26 -2.77 135.00 139.16 1kaq s PRO 134 Ca 0.16 2.10 0.00 0.00 0.02 0.00 0.00 61.00 63.28 1kaq s PRO 134 Cb -0.11 -3.22 0.00 0.00 0.02 0.00 0.00 34.50 31.19 1kaq s PRO 134 CO 0.06 -0.39 0.00 0.41 -0.33 0.00 0.00 177.00 176.75 1kaq n GLY 135 N 3.11 1.94 2.45 0.52 0.00 -1.26 -4.86 105.19 107.09 1kaq n GLY 135 Ca 0.10 -0.46 -0.18 0.00 0.00 0.00 0.00 46.02 45.48 1kaq n GLY 135 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1kaq n PHE 136 N 0.00 -0.46 -3.64 1.61 3.01 -1.11 -5.13 117.46 111.74 1kaq n PHE 136 Ca 0.00 -1.55 -0.09 0.00 1.01 0.00 0.00 57.45 56.82 1kaq n PHE 136 Cb 0.00 -0.27 -0.07 0.00 -0.01 0.00 0.00 39.48 39.13 1kaq n PHE 136 CO 0.00 0.00 0.00 -3.38 1.01 0.00 0.00 176.76 174.39 1kaq s HIS 137 N -1.89 -0.56 0.43 1.38 -3.43 -1.26 -4.71 115.29 105.26 1kaq s HIS 137 Ca 0.15 1.31 -0.22 0.00 -0.80 0.00 0.00 55.06 55.50 1kaq s HIS 137 Cb -0.01 0.36 -0.10 0.00 -1.43 0.00 0.00 32.58 31.40 1kaq s HIS 137 CO 0.09 -0.27 1.00 0.54 -2.00 0.00 0.00 174.74 174.11 1kaq s VAL 138 N 0.42 4.02 0.00 -5.38 0.11 -1.26 -4.72 120.40 113.59 1kaq s VAL 138 Ca 0.01 1.36 0.00 0.00 -2.93 0.00 0.00 61.98 60.42 1kaq s VAL 138 Cb -0.05 -3.61 0.00 0.00 -1.53 0.00 0.00 36.38 31.19 1kaq s VAL 138 CO -0.07 -0.17 0.00 -1.84 -3.33 0.00 0.00 175.10 169.69 1kaq n GLU 139 N -0.50 0.00 -0.03 1.54 0.28 -1.26 -5.12 120.64 115.54 1kaq n GLU 139 Ca 0.07 0.00 -0.01 0.00 -0.16 0.00 0.00 57.16 57.06 1kaq n GLU 139 Cb 0.52 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.39 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 -0.96 3.84 -2.24 -1.26 -4.87 114.28 108.78 1kaq n THR 140 Ca 0.00 -0.01 0.03 0.00 -2.27 0.00 0.00 64.05 61.79 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 0.04 4.44 -4.21 -0.78 -0.04 -1.26 -4.94 135.00 128.24 1kaq n PRO 141 Ca 0.00 -3.14 -0.23 0.00 -0.04 0.00 0.00 63.50 60.09 1kaq n PRO 141 Cb 0.01 -2.24 -0.06 0.00 -0.04 0.00 0.00 33.50 31.17 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 -2.86 2.88 -0.53 0.54 2.02 -1.26 -5.07 117.35 113.08 1kaq s TYR 142 Ca 0.54 -0.16 -0.27 0.00 -0.37 0.00 0.00 57.07 56.81 1kaq s TYR 142 Cb 0.42 -1.31 -0.01 0.00 -0.40 0.00 0.00 41.96 40.67 1kaq s TYR 142 CO 0.15 0.57 1.65 -1.25 -1.57 0.00 0.00 175.55 175.09 1kaq s PRO 143 N -3.58 3.08 -0.01 -1.71 0.04 -1.26 -4.97 135.00 126.60 1kaq s PRO 143 Ca 0.31 0.72 -0.03 0.00 0.04 0.00 0.00 61.00 62.04 1kaq s PRO 143 Cb -0.08 -4.23 -0.00 0.00 0.04 0.00 0.00 34.50 30.23 1kaq s PRO 143 CO 0.21 -2.19 0.06 -1.17 0.04 0.00 0.00 177.00 173.95 1kaq s LEU 144 N 7.26 1.83 0.14 -3.56 0.20 -1.26 -4.58 118.68 118.71 1kaq s LEU 144 Ca 0.63 -0.10 0.04 0.00 0.69 0.00 0.00 54.13 55.39 1kaq s LEU 144 Cb -0.14 0.29 -0.04 0.00 -0.43 0.00 0.00 46.19 45.88 1kaq s LEU 144 CO 0.25 -0.17 0.17 -0.76 -0.29 0.00 0.00 176.35 175.56 1kaq s LEU 145 N -0.65 3.99 0.08 -0.68 1.43 -1.18 -4.95 118.68 116.72 1kaq s LEU 145 Ca -0.07 -0.00 0.08 0.00 -1.03 0.00 0.00 54.13 53.11 1kaq s LEU 145 Cb -0.04 -2.59 -0.04 0.00 0.03 0.00 0.00 46.19 43.54 1kaq s LEU 145 CO 0.00 0.09 -0.19 -0.36 0.23 0.00 0.00 176.35 176.12 1kaq s PHE 146 N -1.68 2.53 -0.17 0.29 0.08 -1.26 0.49 117.98 118.26 1kaq s PHE 146 Ca 0.32 -0.27 -0.01 0.00 0.12 0.00 0.00 56.93 57.09 1kaq s PHE 146 Cb -0.11 -1.39 0.05 0.00 -0.57 0.00 0.00 43.02 41.00 1kaq s PHE 146 CO 0.25 0.32 -0.03 0.00 -0.10 0.00 0.00 175.22 175.66 1kaq s ALA 147 N -1.04 1.33 0.18 5.36 0.00 -0.56 -4.91 121.76 122.13 1kaq s ALA 147 Ca 0.16 -0.77 -0.32 0.00 0.00 0.00 0.00 51.96 51.03 1kaq s ALA 147 Cb -0.10 -1.12 -0.11 0.00 0.00 0.00 0.00 23.12 21.78 1kaq s ALA 147 CO 0.08 -0.88 1.78 -0.51 0.00 0.00 0.00 175.76 176.23 1kaq s ASP 148 N 1.70 6.38 -0.16 0.00 1.11 -1.26 -4.56 116.67 119.88 1kaq s ASP 148 Ca 0.00 2.84 -0.05 0.00 0.18 0.00 0.00 52.55 55.52 1kaq s ASP 148 Cb -0.16 -2.59 0.08 0.00 1.07 0.00 0.00 42.92 41.33 1kaq s ASP 148 CO -0.07 -1.00 0.32 -0.69 1.18 0.00 0.00 175.17 174.91 1kaq s VAL 149 N 1.84 -0.50 -0.10 -1.27 1.01 -1.26 -4.87 120.40 115.25 1kaq s VAL 149 Ca 0.78 0.21 -0.36 0.00 0.00 0.00 0.00 61.98 62.61 1kaq s VAL 149 Cb -0.49 -0.54 -0.17 0.00 0.00 0.00 0.00 36.38 35.18 1kaq s VAL 149 CO 0.34 0.07 1.03 -2.65 0.00 0.00 0.00 175.10 173.89 1kaq n PRO 150 N 5.36 0.00 -2.15 2.72 -0.02 -1.26 -4.83 135.00 134.82 1kaq n PRO 150 Ca -0.07 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 60.99 1kaq n PRO 150 Cb 0.50 -1.29 -0.03 0.00 -0.02 0.00 0.00 33.50 32.65 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 0.60 4.31 -0.30 -0.52 2.02 -1.26 -4.96 118.70 118.59 1kaq s GLU 151 Ca 0.81 2.10 -0.03 0.00 0.02 0.00 0.00 54.97 57.88 1kaq s GLU 151 Cb -1.14 -3.26 0.10 0.00 0.10 0.00 0.00 34.13 29.93 1kaq s GLU 151 CO 0.54 -0.46 0.11 0.12 0.02 0.00 0.00 175.26 175.59 1kaq s PHE 152 N 1.18 0.89 -1.12 1.61 5.99 -1.26 -5.00 117.98 120.27 1kaq s PHE 152 Ca 0.65 -1.22 -0.22 0.00 0.00 0.00 0.00 56.93 56.14 1kaq s PHE 152 Cb -0.37 -1.23 -0.04 0.00 0.00 0.00 0.00 43.02 41.37 1kaq s PHE 152 CO 0.30 -0.84 1.87 -2.00 -0.00 0.00 0.00 175.22 174.55 1kaq s GLU 153 N 1.90 2.84 -0.19 10.12 2.12 -1.26 -4.71 118.70 129.52 1kaq s GLU 153 Ca 0.09 -1.08 -0.07 0.00 0.36 0.00 0.00 54.97 54.26 1kaq s GLU 153 Cb -0.17 -5.26 0.08 0.00 0.26 0.00 0.00 34.13 29.05 1kaq s GLU 153 CO -0.31 -3.42 0.41 0.54 -0.54 0.00 0.00 175.26 171.94 1kaq s VAL 154 N 9.22 -0.47 0.25 3.70 0.11 -1.26 -5.10 120.40 126.85 1kaq s VAL 154 Ca 0.65 0.15 0.10 0.00 -2.93 0.00 0.00 61.98 59.95 1kaq s VAL 154 Cb -0.01 -0.64 -0.05 0.00 -1.53 0.00 0.00 36.38 34.15 1kaq s VAL 154 CO 0.07 0.06 -0.18 -0.94 -3.33 0.00 0.00 175.10 170.79 1kaq s SER 155 N 2.28 3.18 0.22 3.54 1.04 -1.26 -4.70 113.70 118.01 1kaq s SER 155 Ca -0.04 -1.02 -0.07 0.00 0.48 0.00 0.00 55.95 55.31 1kaq s SER 155 Cb -0.11 -0.23 0.20 0.00 0.10 0.00 0.00 66.02 65.97 1kaq s SER 155 CO -0.13 -0.04 1.78 0.77 0.98 0.00 0.00 173.24 176.60 1kaq h SER 156 N 2.41 1.05 0.08 7.02 4.64 -1.89 -1.16 113.55 125.71 1kaq h SER 156 Ca -0.39 -0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 60.75 1kaq h SER 156 Cb 1.24 -0.27 -0.00 0.00 -0.31 0.00 0.00 62.40 63.06 1kaq h SER 156 CO 0.60 0.95 -0.00 0.74 -0.87 0.00 0.00 176.83 178.25 1kaq h THR 157 N 1.09 0.02 0.30 2.95 2.02 -1.93 0.42 112.91 117.79 1kaq h THR 157 Ca 0.24 -0.04 -0.01 0.00 0.77 0.00 0.00 66.41 67.37 1kaq h THR 157 Cb 0.26 1.04 0.00 0.00 -1.74 0.00 0.00 68.15 67.71 1kaq h THR 157 CO -0.01 0.00 -0.15 -0.03 0.37 0.00 0.00 175.52 175.70 1kaq h MET 158 N 0.00 -0.39 -0.47 6.66 -1.53 -1.63 -3.06 114.93 114.51 1kaq h MET 158 Ca -0.00 0.03 0.09 0.00 -3.44 0.00 0.00 59.70 56.37 1kaq h MET 158 Cb 0.04 0.09 -0.10 0.00 -0.55 0.00 0.00 31.60 31.08 1kaq h MET 158 CO 0.00 -0.26 -0.33 0.82 0.14 0.00 0.00 176.91 177.27 1kaq h ILE 159 N -0.93 0.20 -0.55 1.77 1.08 -0.78 0.25 117.51 118.56 1kaq h ILE 159 Ca -0.04 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.54 1kaq h ILE 159 Cb 0.31 0.20 -0.11 0.00 -3.07 0.00 0.00 36.82 34.16 1kaq h ILE 159 CO 0.07 0.00 -0.16 0.03 -0.69 0.00 0.00 178.15 177.40 1kaq h ARG 160 N -0.22 -0.03 -0.42 2.37 3.08 -0.33 1.57 114.38 120.41 1kaq h ARG 160 Ca 0.19 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 60.15 1kaq h ARG 160 Cb 0.54 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.58 1kaq h ARG 160 CO -0.59 -0.02 -0.14 0.93 -1.07 0.00 0.00 179.97 179.08 1kaq h GLU 161 N -0.03 0.76 0.33 0.04 5.08 -1.19 -2.71 114.58 116.88 1kaq h GLU 161 Ca 0.26 -0.27 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1kaq h GLU 161 Cb 0.43 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1kaq h GLU 161 CO -0.58 0.87 -0.16 -0.09 -1.00 0.00 0.00 179.01 178.05 1kaq h ARG 162 N 0.69 -0.43 -2.05 2.33 9.65 0.21 -2.29 114.38 122.49 1kaq h ARG 162 Ca 0.11 0.03 -0.01 0.00 -1.10 0.00 0.00 59.98 59.01 1kaq h ARG 162 Cb 0.62 0.10 -0.00 0.00 -1.39 0.00 0.00 29.97 29.30 1kaq h ARG 162 CO 0.04 -0.28 0.01 1.19 2.80 0.00 0.00 179.97 183.73 1kaq n PHE 163 N -5.28 0.00 0.00 2.20 3.72 0.51 -1.16 117.46 117.45 1kaq n PHE 163 Ca -0.10 -0.51 0.00 0.00 -0.05 0.00 0.00 57.45 56.79 1kaq n PHE 163 Cb 0.20 -0.43 0.00 0.00 -0.94 0.00 0.00 39.48 38.31 1kaq n PHE 163 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 1kaq n LYS 164 N 1.85 0.00 0.00 -1.08 4.81 -0.86 -4.77 118.16 118.10 1kaq n LYS 164 Ca 0.02 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.46 1kaq n LYS 164 Cb 0.26 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.31 1kaq n LYS 164 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1kaq n SER 165 N 0.00 0.00 -2.20 3.14 3.41 -1.22 -4.79 113.62 111.96 1kaq n SER 165 Ca 0.00 0.00 -0.04 0.00 -0.26 0.00 0.00 58.87 58.57 1kaq n SER 165 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1kaq n SER 165 CO 0.00 0.00 0.00 2.29 -0.16 0.00 0.00 175.04 177.17 1kaq n LYS 166 N 0.00 -0.25 -4.18 4.33 0.00 -1.07 -4.96 118.16 112.04 1kaq n LYS 166 Ca 0.00 0.14 -0.22 0.00 -0.00 0.00 0.00 58.31 58.23 1kaq n LYS 166 Cb 0.00 -0.31 -0.05 0.00 -0.00 0.00 0.00 35.03 34.66 1kaq n LYS 166 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 1kaq s LYS 167 N -1.66 2.66 0.01 -1.58 1.02 -0.31 -5.04 119.74 114.84 1kaq s LYS 167 Ca 0.02 -1.22 -0.03 0.00 0.02 0.00 0.00 55.97 54.77 1kaq s LYS 167 Cb -0.00 -2.39 -0.01 0.00 -0.52 0.00 0.00 37.83 34.91 1kaq s LYS 167 CO 0.13 0.37 0.23 -2.30 -0.92 0.00 0.00 175.35 172.86 1kaq n PRO 168 N -1.07 -0.04 0.00 -1.68 -0.02 -1.26 -4.56 135.00 126.37 1kaq n PRO 168 Ca -0.07 0.23 0.00 0.00 -2.02 0.00 0.00 63.50 61.64 1kaq n PRO 168 Cb 0.58 -0.34 0.00 0.00 -0.02 0.00 0.00 33.50 33.72 1kaq n PRO 168 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1kaq n THR 169 N -3.09 0.00 -2.32 3.45 -2.24 -1.26 -4.90 114.28 103.91 1kaq n THR 169 Ca 0.00 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.38 1kaq n THR 169 Cb 0.02 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.22 1kaq n THR 169 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1kaq s ASP 170 N -1.49 7.06 0.00 3.42 1.11 -1.26 -2.67 116.67 122.83 1kaq s ASP 170 Ca 0.00 2.42 0.00 0.00 0.18 0.00 0.00 52.55 55.15 1kaq s ASP 170 Cb 0.00 -2.63 0.00 0.00 1.07 0.00 0.00 42.92 41.36 1kaq s ASP 170 CO 0.00 -0.32 0.00 -1.22 1.18 0.00 0.00 175.17 174.81 1kaq n TYR 171 N 1.29 0.00 -0.06 4.23 4.02 -1.26 -4.79 117.16 120.58 1kaq n TYR 171 Ca 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 57.90 57.82 1kaq n TYR 171 Cb 0.44 -0.39 -0.09 0.00 -0.02 0.00 0.00 39.34 39.27 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 0.00 0.43 -4.05 7.72 4.77 -1.09 -4.92 117.00 119.86 1kaq n LEU 172 Ca 0.00 -0.01 -0.17 0.00 -0.03 0.00 0.00 56.01 55.80 1kaq n LEU 172 Cb 0.04 0.18 -0.14 0.00 -2.33 0.00 0.00 43.42 41.18 1kaq n LEU 172 CO 0.00 0.37 -0.43 0.27 -1.33 0.00 0.00 177.39 176.27 1kaq s ILE 173 N -2.30 0.71 0.43 -0.08 -4.36 -1.21 -0.48 121.20 113.92 1kaq s ILE 173 Ca -0.08 -0.64 -0.21 0.00 -0.26 0.00 0.00 60.65 59.46 1kaq s ILE 173 Cb 0.04 -0.65 -0.13 0.00 1.25 0.00 0.00 42.46 42.97 1kaq s ILE 173 CO 0.49 0.02 0.33 -2.65 0.24 0.00 0.00 174.94 173.37 1kaq n PRO 174 N 2.37 0.32 0.29 0.37 -0.02 -1.26 -4.71 135.00 132.36 1kaq n PRO 174 Ca -0.16 0.12 0.19 0.00 -2.02 0.00 0.00 63.50 61.62 1kaq n PRO 174 Cb 0.56 -1.31 0.80 0.00 -0.02 0.00 0.00 33.50 33.54 1kaq n PRO 174 CO 0.00 0.00 0.00 0.22 1.98 0.00 0.00 175.50 177.70 1kaq h ASP 175 N 0.52 0.00 0.72 2.55 1.82 -1.99 -0.80 116.42 119.23 1kaq h ASP 175 Ca -0.40 0.00 -0.17 0.00 -0.39 0.00 0.00 57.03 56.08 1kaq h ASP 175 Cb 1.42 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 41.41 1kaq h ASP 175 CO 0.49 0.00 -0.78 0.11 -1.61 0.00 0.00 179.24 177.45 1kaq h LYS 176 N 0.00 0.04 -0.06 0.28 1.57 -1.96 -2.73 116.57 113.72 1kaq h LYS 176 Ca 0.00 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.57 1kaq h LYS 176 Cb 0.40 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 1kaq h LYS 176 CO 0.00 0.80 -0.71 0.28 -0.57 0.00 0.00 179.45 179.25 1kaq h VAL 177 N 0.02 1.41 -0.40 0.50 2.07 -1.47 -2.60 116.25 115.78 1kaq h VAL 177 Ca -0.01 -2.17 -0.06 0.00 0.82 0.00 0.00 66.70 65.27 1kaq h VAL 177 Cb 1.37 2.14 -0.01 0.00 -1.52 0.00 0.00 31.29 33.26 1kaq h VAL 177 CO 0.10 0.64 0.02 0.50 0.02 0.00 0.00 177.57 178.86 1kaq h LYS 178 N 0.20 0.69 0.31 1.57 3.64 -1.33 -2.55 116.57 119.10 1kaq h LYS 178 Ca -0.02 -0.21 -0.02 0.00 -1.27 0.00 0.00 60.65 59.13 1kaq h LYS 178 Cb 1.26 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 1kaq h LYS 178 CO 0.11 0.77 -0.15 0.87 -2.27 0.00 0.00 179.45 178.78 1kaq h LYS 179 N 0.53 -0.40 -0.57 1.90 1.57 -1.44 -0.92 116.57 117.24 1kaq h LYS 179 Ca 0.12 0.03 0.11 0.00 -1.87 0.00 0.00 60.65 59.03 1kaq h LYS 179 Cb 0.44 0.09 -0.11 0.00 0.08 0.00 0.00 32.23 32.73 1kaq h LYS 179 CO 0.02 -0.25 -0.28 -0.92 -0.57 0.00 0.00 179.45 177.44 1kaq h TYR 180 N -0.43 -0.75 -0.01 -1.35 3.20 -1.36 0.55 116.97 116.82 1kaq h TYR 180 Ca -0.04 0.07 0.03 0.00 3.14 0.00 0.00 58.73 61.93 1kaq h TYR 180 Cb 0.33 0.41 -0.05 0.00 1.54 0.00 0.00 36.73 38.96 1kaq h TYR 180 CO -0.05 -0.35 -0.37 0.28 -1.64 0.00 0.00 178.16 176.03 1kaq h VAL 181 N -0.13 0.22 -0.17 1.81 2.07 -1.08 0.43 116.25 119.39 1kaq h VAL 181 Ca 0.24 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.80 1kaq h VAL 181 Cb 0.53 0.22 -0.03 0.00 -1.52 0.00 0.00 31.29 30.49 1kaq h VAL 181 CO -0.65 0.00 -0.05 -0.33 0.02 0.00 0.00 177.57 176.56 1kaq h GLU 182 N -0.52 -0.01 0.18 1.57 5.08 0.29 -1.09 114.58 120.08 1kaq h GLU 182 Ca 0.06 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1kaq h GLU 182 Cb 0.61 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.86 1kaq h GLU 182 CO -0.30 -0.01 -0.09 0.93 -1.00 0.00 0.00 179.01 178.55 1kaq h GLU 183 N -0.01 -0.23 -0.84 2.33 5.08 0.50 -2.92 114.58 118.49 1kaq h GLU 183 Ca 0.09 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1kaq h GLU 183 Cb 0.14 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.44 1kaq h GLU 183 CO -0.19 -0.07 0.00 0.09 -1.00 0.00 0.00 179.01 177.85 1kaq n ASN 184 N -5.14 0.88 -1.69 1.42 5.03 0.15 -4.87 115.26 111.03 1kaq n ASN 184 Ca -0.09 -2.01 -0.19 0.00 0.87 0.00 0.00 54.58 53.17 1kaq n ASN 184 Cb 0.16 -0.42 -0.07 0.00 -1.02 0.00 0.00 39.78 38.42 1kaq n ASN 184 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1kaq n GLY 185 N 0.08 1.43 3.73 7.41 0.00 -0.58 -4.98 105.19 112.28 1kaq n GLY 185 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.73 1kaq n GLY 185 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1kaq s LEU 186 N -4.74 2.19 0.00 0.99 2.01 -0.52 -5.03 118.68 113.59 1kaq s LEU 186 Ca 0.00 1.37 0.00 0.00 0.01 0.00 0.00 54.13 55.51 1kaq s LEU 186 Cb 0.00 -3.78 0.00 0.00 0.01 0.00 0.00 46.19 42.42 1kaq s LEU 186 CO 0.00 -2.60 0.00 -1.22 1.01 0.00 0.00 176.35 173.54