#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kaq n LYS 3 N 0.00 1.41 -4.30 1.64 5.02 -1.26 -3.30 118.16 117.36 1kaq n LYS 3 Ca 0.00 0.35 -0.28 0.00 -2.02 0.00 0.00 58.31 56.36 1kaq n LYS 3 Cb 0.00 -2.86 -0.11 0.00 -0.02 0.00 0.00 35.03 32.05 1kaq n LYS 3 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1kaq s ILE 4 N 8.28 2.94 -0.34 -0.18 1.01 0.49 0.10 121.20 133.50 1kaq s ILE 4 Ca 1.06 -1.57 0.02 0.00 0.00 0.00 0.00 60.65 60.15 1kaq s ILE 4 Cb -0.58 -2.39 0.10 0.00 0.01 0.00 0.00 42.46 39.60 1kaq s ILE 4 CO 0.41 0.02 0.08 -0.83 0.00 0.00 0.00 174.94 174.63 1kaq s GLY 5 N -2.38 1.62 -0.15 6.18 0.00 -1.07 -0.73 107.32 110.78 1kaq s GLY 5 Ca 0.20 -2.24 -0.29 0.00 0.00 0.00 0.00 44.72 42.39 1kaq s GLY 5 CO 0.12 1.23 1.76 -0.42 0.00 0.00 0.00 173.10 175.78 1kaq s ILE 6 N 1.10 3.48 -0.88 0.90 1.01 0.24 -2.11 121.20 124.95 1kaq s ILE 6 Ca 0.11 0.55 -0.00 0.00 0.00 0.00 0.00 60.65 61.31 1kaq s ILE 6 Cb -0.19 -3.46 0.26 0.00 0.01 0.00 0.00 42.46 39.09 1kaq s ILE 6 CO -0.14 -0.16 1.03 0.33 0.00 0.00 0.00 174.94 176.00 1kaq n PHE 7 N 8.50 3.36 -2.13 3.97 7.35 0.96 -1.31 117.46 138.15 1kaq n PHE 7 Ca 0.20 -3.58 -0.40 0.00 -0.76 0.00 0.00 57.45 52.91 1kaq n PHE 7 Cb 0.44 -1.00 -0.02 0.00 0.35 0.00 0.00 39.48 39.26 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 -1.50 2.97 -0.05 7.13 0.00 -1.26 -2.91 107.32 111.71 1kaq s GLY 8 Ca 0.33 1.21 -0.31 0.00 0.00 0.00 0.00 44.72 45.96 1kaq s GLY 8 CO -0.00 1.83 1.06 -0.32 0.00 0.00 0.00 173.10 175.67 1kaq s GLY 9 N -0.62 -0.37 0.00 0.20 0.00 -0.68 -4.93 107.32 100.93 1kaq s GLY 9 Ca 0.51 1.04 0.25 0.00 0.00 0.00 0.00 44.72 46.52 1kaq s GLY 9 CO 0.50 0.32 1.37 -1.30 0.00 0.00 0.00 173.10 173.99 1kaq n THR 10 N -0.26 0.01 -2.75 0.90 -2.24 -1.26 -2.79 114.28 105.88 1kaq n THR 10 Ca -0.05 -0.01 -0.20 0.00 -2.27 0.00 0.00 64.05 61.52 1kaq n THR 10 Cb 0.61 0.31 0.01 0.00 -2.10 0.00 0.00 70.33 69.16 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 -1.52 -1.42 -3.39 4.78 3.01 -1.26 -4.77 117.46 112.90 1kaq n PHE 11 Ca 0.05 0.59 -0.26 0.00 1.01 0.00 0.00 57.45 58.84 1kaq n PHE 11 Cb 0.34 -1.22 -0.09 0.00 -0.01 0.00 0.00 39.48 38.50 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 -0.28 0.75 -4.22 4.37 2.03 -1.26 -3.77 116.55 114.16 1kaq n ASP 12 Ca -0.10 -2.73 -0.16 0.00 0.52 0.00 0.00 54.79 52.31 1kaq n ASP 12 Cb 0.40 -0.62 0.07 0.00 -0.72 0.00 0.00 41.12 40.24 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 1.97 0.47 -2.59 -0.67 -0.04 -1.26 -4.75 135.00 128.14 1kaq n PRO 13 Ca 0.25 -2.37 -0.32 0.00 -0.04 0.00 0.00 63.50 61.03 1kaq n PRO 13 Cb 0.47 -0.31 -0.04 0.00 -0.04 0.00 0.00 33.50 33.58 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 -4.24 3.97 0.25 0.54 0.02 -1.25 -4.69 135.00 129.60 1kaq s PRO 14 Ca 0.50 0.89 -0.09 0.00 0.02 0.00 0.00 61.00 62.31 1kaq s PRO 14 Cb -0.04 -2.20 -0.01 0.00 0.02 0.00 0.00 34.50 32.27 1kaq s PRO 14 CO 0.32 -0.17 0.41 -3.38 -0.33 0.00 0.00 177.00 173.85 1kaq s HIS 15 N -2.47 0.62 0.31 6.54 -3.43 -1.26 -4.78 115.29 110.82 1kaq s HIS 15 Ca 0.58 -0.94 0.08 0.00 -0.80 0.00 0.00 55.06 53.99 1kaq s HIS 15 Cb -0.10 0.00 0.85 0.00 -1.43 0.00 0.00 32.58 31.90 1kaq s HIS 15 CO 0.27 -0.94 1.73 -0.91 -2.00 0.00 0.00 174.74 172.90 1kaq h ASN 16 N 2.31 0.65 -0.84 7.38 2.35 -1.44 0.14 115.58 126.14 1kaq h ASN 16 Ca -0.28 0.13 0.15 0.00 -0.55 0.00 0.00 56.30 55.75 1kaq h ASN 16 Cb 1.25 0.03 -0.06 0.00 0.05 0.00 0.00 38.32 39.59 1kaq h ASN 16 CO 0.40 0.12 0.55 1.23 -1.65 0.00 0.00 177.43 178.07 1kaq h GLY 17 N 0.59 1.00 0.65 2.83 0.00 -1.86 0.23 103.07 106.51 1kaq h GLY 17 Ca 0.63 -0.25 -0.00 0.00 0.00 0.00 0.00 47.33 47.71 1kaq h GLY 17 CO -0.47 0.07 -0.01 0.45 0.00 0.00 0.00 176.54 176.58 1kaq h HIS 18 N 0.57 -0.04 -0.77 5.60 3.86 -1.07 -2.03 115.15 121.27 1kaq h HIS 18 Ca 0.42 -0.00 0.07 0.00 -1.16 0.00 0.00 60.37 59.70 1kaq h HIS 18 Cb 0.81 0.01 -0.06 0.00 1.06 0.00 0.00 27.41 29.23 1kaq h HIS 18 CO -0.00 0.31 0.45 -0.07 0.86 0.00 0.00 177.93 179.47 1kaq h LEU 19 N -0.39 0.66 0.52 2.43 3.38 -0.89 -1.01 115.31 120.02 1kaq h LEU 19 Ca -0.00 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 1kaq h LEU 19 Cb 0.36 -0.10 0.01 0.00 0.09 0.00 0.00 40.66 41.02 1kaq h LEU 19 CO 0.01 0.41 -0.25 0.25 0.09 0.00 0.00 178.44 178.95 1kaq h LEU 20 N 0.79 -0.59 -0.51 1.67 5.85 -0.61 -1.15 115.31 120.76 1kaq h LEU 20 Ca 0.35 -0.06 0.10 0.00 0.84 0.00 0.00 57.88 59.11 1kaq h LEU 20 Cb 0.25 0.15 -0.08 0.00 0.37 0.00 0.00 40.66 41.35 1kaq h LEU 20 CO -0.20 -0.23 -0.01 0.24 -0.34 0.00 0.00 178.44 177.89 1kaq h MET 21 N -1.00 0.10 0.28 1.25 2.86 -1.24 0.13 114.93 117.32 1kaq h MET 21 Ca -0.07 -0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.55 1kaq h MET 21 Cb 0.62 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.26 1kaq h MET 21 CO 0.12 0.07 -0.13 0.00 1.06 0.00 0.00 176.91 178.02 1kaq h ALA 22 N 1.46 -0.38 0.00 6.32 0.00 -1.21 0.52 119.26 125.97 1kaq h ALA 22 Ca 0.26 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 1kaq h ALA 22 Cb 0.39 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1kaq h ALA 22 CO -0.43 -0.71 -0.10 -0.97 0.00 0.00 0.00 179.25 177.03 1kaq h ASN 23 N -0.38 0.00 0.09 0.00 -0.73 -0.76 0.26 115.58 114.06 1kaq h ASN 23 Ca -0.04 0.00 -0.22 0.00 1.87 0.00 0.00 56.30 57.91 1kaq h ASN 23 Cb 0.29 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 38.88 1kaq h ASN 23 CO 0.06 0.10 -1.14 -0.33 -0.37 0.00 0.00 177.43 175.76 1kaq h GLU 24 N 0.00 0.19 -0.53 6.67 4.39 -0.35 -3.21 114.58 121.74 1kaq h GLU 24 Ca -0.00 -0.32 0.01 0.00 0.34 0.00 0.00 59.36 59.38 1kaq h GLU 24 Cb 0.33 0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.08 1kaq h GLU 24 CO 0.01 1.16 0.35 0.28 -1.16 0.00 0.00 179.01 179.65 1kaq h VAL 25 N -0.49 1.12 -0.87 3.13 2.07 0.32 -0.30 116.25 121.24 1kaq h VAL 25 Ca -0.25 -0.24 0.20 0.00 0.82 0.00 0.00 66.70 67.23 1kaq h VAL 25 Cb 1.59 0.35 -0.16 0.00 -1.52 0.00 0.00 31.29 31.56 1kaq h VAL 25 CO 0.03 0.13 -0.05 0.25 0.02 0.00 0.00 177.57 177.95 1kaq h LEU 26 N 0.71 -0.52 0.44 2.57 5.85 -0.59 0.93 115.31 124.71 1kaq h LEU 26 Ca 0.20 0.24 -0.02 0.00 0.84 0.00 0.00 57.88 59.14 1kaq h LEU 26 Cb -0.06 0.45 0.00 0.00 0.37 0.00 0.00 40.66 41.42 1kaq h LEU 26 CO -0.05 -0.26 -0.21 0.22 -0.34 0.00 0.00 178.44 177.79 1kaq h TYR 27 N 0.05 -0.55 -0.83 1.25 3.20 -1.31 -2.20 116.97 116.58 1kaq h TYR 27 Ca 0.48 -0.01 0.15 0.00 3.14 0.00 0.00 58.73 62.49 1kaq h TYR 27 Cb 0.86 0.18 -0.10 0.00 1.54 0.00 0.00 36.73 39.22 1kaq h TYR 27 CO -0.52 -0.34 0.41 0.37 -1.64 0.00 0.00 178.16 176.43 1kaq h GLN 28 N -1.09 0.55 -0.07 1.82 5.75 -0.47 -1.30 115.11 120.29 1kaq h GLN 28 Ca -0.06 -0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.41 1kaq h GLN 28 Cb 0.46 -0.12 0.00 0.00 1.07 0.00 0.00 27.48 28.88 1kaq h GLN 28 CO 0.10 0.36 0.00 0.00 -2.65 0.00 0.00 178.83 176.64 1kaq n ALA 29 N -2.45 2.56 -3.53 3.38 0.00 0.27 -4.94 120.51 115.81 1kaq n ALA 29 Ca 0.17 -0.44 -0.21 0.00 0.00 0.00 0.00 53.44 52.97 1kaq n ALA 29 Cb 0.45 -1.17 0.08 0.00 0.00 0.00 0.00 19.45 18.81 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 1.12 -0.44 3.96 0.00 0.00 -0.49 -5.00 105.19 104.33 1kaq n GLY 30 Ca 0.18 0.17 -0.23 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 -6.80 3.30 -0.19 0.99 1.43 -0.83 -4.92 118.68 111.65 1kaq s LEU 31 Ca 0.26 0.21 -0.06 0.00 -1.03 0.00 0.00 54.13 53.51 1kaq s LEU 31 Cb -0.12 -3.05 -0.21 0.00 0.03 0.00 0.00 46.19 42.85 1kaq s LEU 31 CO 0.74 -1.09 0.08 0.47 0.23 0.00 0.00 176.35 176.77 1kaq n ASP 32 N -2.38 2.03 -3.66 2.29 8.00 0.12 -4.84 116.55 118.11 1kaq n ASP 32 Ca 0.06 0.12 -0.15 0.00 0.71 0.00 0.00 54.79 55.53 1kaq n ASP 32 Cb 0.59 -0.71 -0.07 0.00 -0.02 0.00 0.00 41.12 40.90 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 -2.52 0.84 -0.06 -1.24 -1.05 -1.23 -4.86 118.70 108.59 1kaq s GLU 33 Ca -0.29 -0.02 -0.01 0.00 -0.15 0.00 0.00 54.97 54.50 1kaq s GLU 33 Cb 0.08 0.38 -0.04 0.00 -0.44 0.00 0.00 34.13 34.12 1kaq s GLU 33 CO 0.67 -0.25 0.03 0.42 0.95 0.00 0.00 175.26 177.08 1kaq s ILE 34 N -1.32 4.47 -0.24 1.83 -1.09 0.10 -2.59 121.20 122.36 1kaq s ILE 34 Ca -0.12 -0.31 0.00 0.00 -2.23 0.00 0.00 60.65 57.99 1kaq s ILE 34 Cb -0.03 -2.94 0.04 0.00 -1.58 0.00 0.00 42.46 37.94 1kaq s ILE 34 CO 0.06 0.51 -0.10 0.26 -1.23 0.00 0.00 174.94 174.45 1kaq s TRP 35 N -1.00 3.08 -0.61 3.97 0.52 -0.90 -1.21 118.94 122.80 1kaq s TRP 35 Ca 0.17 -1.81 -0.26 0.00 0.02 0.00 0.00 56.10 54.21 1kaq s TRP 35 Cb -0.12 -2.00 0.04 0.00 -1.15 0.00 0.00 33.47 30.24 1kaq s TRP 35 CO 0.06 -0.79 1.11 -0.06 0.02 0.00 0.00 176.95 177.29 1kaq s PHE 36 N 1.25 2.61 -0.46 -1.98 0.40 0.06 -0.03 117.98 119.84 1kaq s PHE 36 Ca -0.02 0.10 -0.17 0.00 -0.60 0.00 0.00 56.93 56.25 1kaq s PHE 36 Cb -0.17 -4.38 0.05 0.00 0.51 0.00 0.00 43.02 39.03 1kaq s PHE 36 CO -0.06 -1.61 0.44 1.41 0.70 0.00 0.00 175.22 176.10 1kaq s MET 37 N 4.70 3.04 0.11 0.44 1.75 -1.14 -2.79 119.30 125.40 1kaq s MET 37 Ca 0.36 -1.05 -0.27 0.00 -1.25 0.00 0.00 55.69 53.47 1kaq s MET 37 Cb -0.10 -4.06 -0.06 0.00 2.84 0.00 0.00 34.83 33.45 1kaq s MET 37 CO 0.20 -0.98 0.86 -2.14 -0.65 0.00 0.00 175.02 172.31 1kaq s PRO 38 N 1.98 4.62 0.28 4.11 0.02 -1.25 -1.68 135.00 143.09 1kaq s PRO 38 Ca 0.09 1.27 -0.29 0.00 0.02 0.00 0.00 61.00 62.08 1kaq s PRO 38 Cb -0.21 -3.34 -0.10 0.00 0.02 0.00 0.00 34.50 30.88 1kaq s PRO 38 CO 0.10 0.33 1.19 -0.80 -0.33 0.00 0.00 177.00 177.50 1kaq s ASN 39 N -0.35 7.06 0.02 2.53 0.01 -1.12 -4.58 114.94 118.52 1kaq s ASN 39 Ca 0.41 2.41 -0.19 0.00 -0.71 0.00 0.00 52.86 54.78 1kaq s ASN 39 Cb -0.23 -2.63 -0.20 0.00 0.41 0.00 0.00 41.25 38.60 1kaq s ASN 39 CO 0.27 -0.33 1.18 -0.61 -1.51 0.00 0.00 177.10 176.10 1kaq h GLN 40 N 4.00 0.45 -2.53 -0.60 4.15 -1.91 -3.43 115.11 115.24 1kaq h GLN 40 Ca -0.47 -0.40 -0.17 0.00 0.77 0.00 0.00 58.65 58.39 1kaq h GLN 40 Cb 1.22 0.09 -0.30 0.00 0.21 0.00 0.00 27.48 28.70 1kaq h GLN 40 CO 0.68 1.04 -0.47 -1.50 -1.93 0.00 0.00 178.83 176.65 1kaq s ILE 41 N -3.52 -0.53 -0.24 2.39 2.07 -1.26 -4.80 121.20 115.31 1kaq s ILE 41 Ca -0.13 0.15 -0.32 0.00 -1.41 0.00 0.00 60.65 58.93 1kaq s ILE 41 Cb 0.04 -0.61 -0.09 0.00 0.13 0.00 0.00 42.46 41.94 1kaq s ILE 41 CO 0.81 0.03 2.15 -2.65 -1.91 0.00 0.00 174.94 173.38 1kaq n PRO 42 N 5.37 1.66 -0.27 3.50 -0.02 -1.26 -2.87 135.00 141.11 1kaq n PRO 42 Ca -0.06 0.49 0.08 0.00 -2.02 0.00 0.00 63.50 61.98 1kaq n PRO 42 Cb 0.50 -2.83 0.22 0.00 -0.02 0.00 0.00 33.50 31.37 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 12.96 0.35 -0.87 0.52 0.13 -1.93 -0.27 132.00 142.89 1kaq h PRO 43 Ca -0.37 -0.02 -0.10 0.00 -0.87 0.00 0.00 66.00 64.64 1kaq h PRO 43 Cb 1.28 -0.08 -0.06 0.00 0.13 0.00 0.00 31.00 32.27 1kaq h PRO 43 CO 0.98 0.23 0.13 -2.39 -0.23 0.00 0.00 178.00 176.72 1kaq n HIS 44 N -5.08 1.23 -2.68 1.56 1.44 -1.26 -4.43 115.22 106.00 1kaq n HIS 44 Ca 0.17 -0.67 -0.05 0.00 -2.01 0.00 0.00 57.72 55.15 1kaq n HIS 44 Cb 0.50 -0.42 0.07 0.00 0.12 0.00 0.00 29.99 30.26 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 0.07 0.26 0.02 -1.40 2.85 -0.11 -4.88 118.16 114.97 1kaq n LYS 45 Ca 0.20 -0.92 0.01 0.00 -1.05 0.00 0.00 58.31 56.54 1kaq n LYS 45 Cb 0.87 -0.47 -0.09 0.00 -0.65 0.00 0.00 35.03 34.68 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 1.63 0.63 -0.40 -1.58 6.02 -1.25 -2.70 117.38 119.73 1kaq n GLN 46 Ca 0.04 0.17 0.10 0.00 -0.01 0.00 0.00 57.00 57.30 1kaq n GLN 46 Cb 0.69 -1.77 0.30 0.00 1.02 0.00 0.00 30.24 30.48 1kaq n GLN 46 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1kaq n ASN 47 N -2.83 3.98 -0.08 1.08 4.05 -1.26 -4.77 115.26 115.43 1kaq n ASN 47 Ca -0.11 -2.12 -0.12 0.00 0.45 0.00 0.00 54.58 52.68 1kaq n ASN 47 Cb 0.83 -0.47 -0.07 0.00 1.23 0.00 0.00 39.78 41.30 1kaq n ASN 47 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 177.26 174.13 1kaq h GLU 48 N 3.82 0.00 0.00 1.20 4.57 -1.88 -3.50 114.58 118.79 1kaq h GLU 48 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1kaq h GLU 48 Cb 1.06 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.65 1kaq h GLU 48 CO 0.06 0.51 0.00 -3.47 -1.18 0.00 0.00 179.01 174.93 1kaq n ASP 49 N -4.57 0.00 -4.92 1.04 -0.08 -1.26 -5.14 116.55 101.62 1kaq n ASP 49 Ca -0.16 0.00 -0.26 0.00 -1.51 0.00 0.00 54.79 52.85 1kaq n ASP 49 Cb 0.42 0.00 0.03 0.00 2.34 0.00 0.00 41.12 43.91 1kaq n ASP 49 CO 0.00 0.00 0.00 -0.72 0.12 0.00 0.00 177.20 176.60 1kaq s TYR 50 N -0.55 3.24 0.27 -0.67 1.13 -1.26 -5.05 117.35 114.46 1kaq s TYR 50 Ca 0.00 0.60 -0.21 0.00 -1.41 0.00 0.00 57.07 56.05 1kaq s TYR 50 Cb 0.00 -2.71 -0.09 0.00 -1.10 0.00 0.00 41.96 38.06 1kaq s TYR 50 CO 0.00 -0.80 0.79 0.95 -2.51 0.00 0.00 175.55 173.98 1kaq s THR 51 N -2.96 4.49 0.00 -3.49 -4.23 -1.26 -4.92 115.64 103.28 1kaq s THR 51 Ca 0.54 1.38 0.00 0.00 -1.18 0.00 0.00 61.69 62.42 1kaq s THR 51 Cb -0.10 -3.85 0.00 0.00 1.34 0.00 0.00 72.50 69.88 1kaq s THR 51 CO 0.44 0.12 0.00 0.47 -0.54 0.00 0.00 174.62 175.12 1kaq n ASP 52 N 0.49 0.00 -1.00 3.99 8.00 -1.26 -4.88 116.55 121.89 1kaq n ASP 52 Ca -0.00 0.00 0.13 0.00 0.71 0.00 0.00 54.79 55.63 1kaq n ASP 52 Cb 0.51 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.56 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 -0.27 -5.95 -1.53 -2.24 2.88 -1.26 -4.93 113.62 100.32 1kaq n SER 53 Ca 0.00 0.75 0.00 0.00 -1.33 0.00 0.00 58.87 58.29 1kaq n SER 53 Cb 0.00 -3.26 0.00 0.00 -0.75 0.00 0.00 64.21 60.20 1kaq n SER 53 CO 0.00 0.00 0.00 0.33 -1.23 0.00 0.00 175.04 174.14 1kaq n PHE 54 N -3.74 -3.48 -0.96 0.66 7.35 -1.26 -4.70 117.46 111.32 1kaq n PHE 54 Ca -0.03 1.86 0.13 0.00 -0.76 0.00 0.00 57.45 58.65 1kaq n PHE 54 Cb 0.47 -2.87 -0.03 0.00 0.35 0.00 0.00 39.48 37.40 1kaq n PHE 54 CO 0.00 0.00 0.00 0.72 -0.76 0.00 0.00 176.76 176.72 1kaq n HIS 55 N -1.26 -2.41 0.00 -5.13 8.25 -1.26 -4.37 115.22 109.03 1kaq n HIS 55 Ca 0.00 1.20 0.00 0.00 -0.26 0.00 0.00 57.72 58.66 1kaq n HIS 55 Cb 0.08 -2.19 0.00 0.00 1.12 0.00 0.00 29.99 29.01 1kaq n HIS 55 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1kaq n ARG 56 N -3.18 0.00 -0.27 -0.41 1.74 -1.26 -1.30 116.66 111.98 1kaq n ARG 56 Ca 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 57.85 57.16 1kaq n ARG 56 Cb 0.44 0.00 0.32 0.00 -1.02 0.00 0.00 32.46 32.20 1kaq n ARG 56 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 1kaq h VAL 57 N 0.00 0.95 0.44 1.55 2.07 -1.88 3.42 116.25 122.81 1kaq h VAL 57 Ca 0.00 -0.28 -0.02 0.00 0.82 0.00 0.00 66.70 67.21 1kaq h VAL 57 Cb 0.00 0.05 0.00 0.00 -1.52 0.00 0.00 31.29 29.83 1kaq h VAL 57 CO 0.00 0.15 -0.21 -0.33 0.02 0.00 0.00 177.57 177.20 1kaq h GLU 58 N 0.83 -0.57 -0.87 1.57 4.39 -1.47 0.11 114.58 118.57 1kaq h GLU 58 Ca 0.40 0.04 0.21 0.00 0.34 0.00 0.00 59.36 60.36 1kaq h GLU 58 Cb 0.44 0.13 -0.13 0.00 -0.10 0.00 0.00 28.75 29.10 1kaq h GLU 58 CO -0.17 -0.34 0.32 0.52 -1.16 0.00 0.00 179.01 178.18 1kaq h MET 59 N -1.13 0.32 -0.23 2.33 2.86 -1.57 0.25 114.93 117.77 1kaq h MET 59 Ca -0.06 -0.02 0.03 0.00 -2.06 0.00 0.00 59.70 57.59 1kaq h MET 59 Cb 0.50 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 32.05 1kaq h MET 59 CO 0.10 0.21 0.06 1.25 1.06 0.00 0.00 176.91 179.59 1kaq h LEU 60 N 0.33 0.03 -1.82 1.22 6.46 0.65 -1.95 115.31 120.23 1kaq h LEU 60 Ca 0.53 0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 58.32 1kaq h LEU 60 Cb 1.02 0.04 -0.01 0.00 -0.73 0.00 0.00 40.66 40.98 1kaq h LEU 60 CO -0.55 0.05 0.06 0.11 -0.62 0.00 0.00 178.44 177.49 1kaq h LYS 61 N 0.15 0.18 0.06 1.25 1.57 0.22 -2.67 116.57 117.32 1kaq h LYS 61 Ca 0.10 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.87 1kaq h LYS 61 Cb 0.09 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1kaq h LYS 61 CO -0.13 0.14 -0.03 -0.07 -0.57 0.00 0.00 179.45 178.79 1kaq h LEU 62 N 0.18 -0.06 -2.08 2.94 3.38 -0.69 -3.00 115.31 115.97 1kaq h LEU 62 Ca 0.05 -0.47 0.08 0.00 0.09 0.00 0.00 57.88 57.62 1kaq h LEU 62 Cb 0.02 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1kaq h LEU 62 CO -0.01 0.46 0.22 0.00 0.09 0.00 0.00 178.44 179.20 1kaq h ALA 63 N 0.26 2.12 -0.21 1.53 0.00 -1.05 -2.95 119.26 118.95 1kaq h ALA 63 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1kaq h ALA 63 Cb 0.54 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1kaq h ALA 63 CO 0.01 -0.35 0.00 0.44 0.00 0.00 0.00 179.25 179.35 1kaq n ILE 64 N -4.21 0.56 0.28 0.00 -5.35 -1.07 -4.72 119.36 104.85 1kaq n ILE 64 Ca 0.03 -0.78 -0.16 0.00 -0.27 0.00 0.00 62.75 61.57 1kaq n ILE 64 Cb 0.37 0.83 -0.08 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 2.25 -0.67 0.00 6.28 3.07 -1.37 -2.69 115.11 121.99 1kaq h GLN 65 Ca 0.00 0.05 0.00 0.00 0.09 0.00 0.00 58.65 58.79 1kaq h GLN 65 Cb 0.64 0.15 0.00 0.00 0.08 0.00 0.00 27.48 28.35 1kaq h GLN 65 CO 0.00 -0.45 0.20 0.66 0.09 0.00 0.00 178.83 179.34 1kaq h SER 66 N -0.70 0.00 -3.40 0.06 4.64 -1.84 -3.39 113.55 108.92 1kaq h SER 66 Ca -0.06 0.00 -0.73 0.00 -0.47 0.00 0.00 61.79 60.53 1kaq h SER 66 Cb 0.55 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 62.42 1kaq h SER 66 CO 0.09 0.00 -0.38 0.21 -0.87 0.00 0.00 176.83 175.87 1kaq s ASN 67 N -4.21 6.10 0.18 4.97 3.04 -1.01 -4.96 114.94 119.05 1kaq s ASN 67 Ca -0.03 -1.15 -0.16 0.00 0.04 0.00 0.00 52.86 51.56 1kaq s ASN 67 Cb 0.08 -2.16 0.15 0.00 -1.54 0.00 0.00 41.25 37.77 1kaq s ASN 67 CO 0.24 -0.56 1.64 -0.65 -3.04 0.00 0.00 177.10 174.74 1kaq h PRO 68 N 8.68 -0.04 0.00 0.43 0.11 -1.84 0.36 132.00 139.70 1kaq h PRO 68 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.84 1kaq h PRO 68 Cb 1.11 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1kaq h PRO 68 CO 0.81 -0.03 0.00 0.43 -0.21 0.00 0.00 178.00 179.00 1kaq n SER 69 N -5.38 0.00 -4.87 -2.05 7.64 -1.26 -4.64 113.62 103.05 1kaq n SER 69 Ca 0.04 -0.21 -0.37 0.00 1.01 0.00 0.00 58.87 59.34 1kaq n SER 69 Cb 0.28 -0.14 -0.06 0.00 -1.01 0.00 0.00 64.21 63.28 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 -2.28 3.62 -0.08 1.43 2.99 0.11 -0.72 117.98 123.05 1kaq s PHE 70 Ca 0.19 0.60 -0.07 0.00 0.00 0.00 0.00 56.93 57.65 1kaq s PHE 70 Cb 0.10 -1.99 0.03 0.00 0.00 0.00 0.00 43.02 41.16 1kaq s PHE 70 CO 0.20 0.72 0.22 0.15 -0.00 0.00 0.00 175.22 176.51 1kaq s LYS 71 N -1.06 0.23 0.67 0.44 1.02 -0.35 -4.92 119.74 115.78 1kaq s LYS 71 Ca 0.17 0.34 -0.12 0.00 0.02 0.00 0.00 55.97 56.37 1kaq s LYS 71 Cb -0.13 0.06 0.00 0.00 -0.52 0.00 0.00 37.83 37.25 1kaq s LYS 71 CO 0.06 -0.06 1.07 -1.17 -0.92 0.00 0.00 175.35 174.32 1kaq s LEU 72 N 0.37 3.24 -0.26 3.17 0.20 -1.26 -0.76 118.68 123.38 1kaq s LEU 72 Ca -0.02 1.73 -0.01 0.00 0.69 0.00 0.00 54.13 56.51 1kaq s LEU 72 Cb -0.04 -4.51 0.15 0.00 -0.43 0.00 0.00 46.19 41.36 1kaq s LEU 72 CO -0.02 -1.45 0.41 -0.70 -0.29 0.00 0.00 176.35 174.30 1kaq s GLU 73 N -4.68 0.39 -0.34 1.98 2.56 -1.12 -4.79 118.70 112.70 1kaq s GLU 73 Ca 0.61 0.47 0.09 0.00 0.00 0.00 0.00 54.97 56.13 1kaq s GLU 73 Cb -0.15 -0.34 0.65 0.00 2.00 0.00 0.00 34.13 36.29 1kaq s GLU 73 CO 0.49 -0.75 1.73 1.28 -0.56 0.00 0.00 175.26 177.45 1kaq n LEU 74 N 5.37 5.64 0.27 2.70 4.77 -1.26 -3.76 117.00 130.72 1kaq n LEU 74 Ca -0.02 -3.44 0.10 0.00 -0.03 0.00 0.00 56.01 52.62 1kaq n LEU 74 Cb 0.50 -0.73 0.72 0.00 -2.33 0.00 0.00 43.42 41.58 1kaq n LEU 74 CO 0.04 0.96 1.06 1.62 -1.33 0.00 0.00 177.39 179.74 1kaq h VAL 75 N 1.74 0.84 -0.04 4.08 3.04 -1.96 0.82 116.25 124.77 1kaq h VAL 75 Ca 0.34 -0.10 0.00 0.00 -1.01 0.00 0.00 66.70 65.93 1kaq h VAL 75 Cb 2.26 1.06 0.00 0.00 -2.01 0.00 0.00 31.29 32.60 1kaq h VAL 75 CO 0.72 0.03 0.00 -0.62 -1.01 0.00 0.00 177.57 176.69 1kaq n GLU 76 N -4.25 1.23 -0.08 4.17 1.02 -1.26 -3.28 120.64 118.18 1kaq n GLU 76 Ca -0.03 -0.35 0.09 0.00 -0.02 0.00 0.00 57.16 56.85 1kaq n GLU 76 Cb 0.11 -1.36 0.12 0.00 -0.02 0.00 0.00 31.44 30.30 1kaq n GLU 76 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 1kaq n MET 77 N -0.46 1.86 -1.38 3.49 2.81 0.28 -3.92 117.12 119.79 1kaq n MET 77 Ca 0.16 -1.80 -0.24 0.00 -1.81 0.00 0.00 57.70 54.01 1kaq n MET 77 Cb 0.16 -1.36 0.10 0.00 -0.71 0.00 0.00 33.22 31.41 1kaq n MET 77 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 1kaq n GLU 78 N 1.03 2.68 0.00 0.03 1.02 -1.21 -4.67 120.64 119.52 1kaq n GLU 78 Ca 0.13 -3.46 0.00 0.00 -0.02 0.00 0.00 57.16 53.81 1kaq n GLU 78 Cb 0.47 -2.17 0.00 0.00 -0.02 0.00 0.00 31.44 29.72 1kaq n GLU 78 CO 0.00 0.00 0.00 -2.13 1.18 0.00 0.00 177.13 176.18 1kaq n ARG 79 N -0.94 0.00 -0.84 3.49 0.63 -1.26 -5.13 116.66 112.60 1kaq n ARG 79 Ca 0.51 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.44 1kaq n ARG 79 Cb 0.96 -0.20 0.00 0.00 0.45 0.00 0.00 32.46 33.68 1kaq n ARG 79 CO 0.00 0.00 0.00 -0.85 -2.51 0.00 0.00 177.63 174.27 1kaq n GLU 80 N 0.00 0.00 0.00 -0.14 0.28 -1.26 -4.96 120.64 114.56 1kaq n GLU 80 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1kaq n GLU 80 Cb 0.15 -0.37 0.00 0.00 1.43 0.00 0.00 31.44 32.65 1kaq n GLU 80 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1kaq n GLY 81 N -0.43 1.77 3.61 -1.84 0.00 -1.26 -4.98 105.19 102.06 1kaq n GLY 81 Ca 0.00 -1.84 -0.51 0.00 0.00 0.00 0.00 46.02 43.68 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 1.63 1.37 -2.88 1.61 -0.02 -1.26 -4.63 135.00 130.82 1kaq n PRO 82 Ca 0.00 0.49 -0.43 0.00 -2.02 0.00 0.00 63.50 61.54 1kaq n PRO 82 Cb 0.00 -2.16 -0.03 0.00 -0.02 0.00 0.00 33.50 31.28 1kaq n PRO 82 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1kaq s SER 83 N 0.57 6.36 -0.01 2.55 1.04 -1.14 -4.94 113.70 118.13 1kaq s SER 83 Ca 0.83 -1.44 0.01 0.00 0.48 0.00 0.00 55.95 55.83 1kaq s SER 83 Cb -0.89 -2.41 0.04 0.00 0.10 0.00 0.00 66.02 62.85 1kaq s SER 83 CO 0.45 -1.28 0.62 -1.22 0.98 0.00 0.00 173.24 172.78 1kaq n TYR 84 N 7.24 0.10 0.00 5.02 0.53 -1.26 -4.39 117.16 124.40 1kaq n TYR 84 Ca 0.08 -0.10 0.00 0.00 -1.02 0.00 0.00 57.90 56.86 1kaq n TYR 84 Cb 0.47 -0.14 0.00 0.00 -1.03 0.00 0.00 39.34 38.64 1kaq n TYR 84 CO 0.00 0.00 0.00 2.41 -1.02 0.00 0.00 176.86 178.25 1kaq n THR 85 N 0.08 0.00 0.19 -0.72 -1.04 -1.26 -3.77 114.28 107.75 1kaq n THR 85 Ca 0.01 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.88 1kaq n THR 85 Cb 0.33 0.00 -0.08 0.00 -1.82 0.00 0.00 70.33 68.76 1kaq n THR 85 CO 0.00 0.00 0.00 0.15 -0.64 0.00 0.00 175.07 174.58 1kaq h PHE 86 N 0.00 -0.38 -0.82 -1.42 3.57 -1.91 2.27 116.94 118.25 1kaq h PHE 86 Ca 0.00 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.58 1kaq h PHE 86 Cb 0.00 0.13 -0.07 0.00 2.79 0.00 0.00 35.95 38.80 1kaq h PHE 86 CO 0.00 -0.21 0.47 -0.44 -2.23 0.00 0.00 178.31 175.90 1kaq h ASP 87 N -0.46 0.68 0.25 0.41 3.45 -1.94 0.38 116.42 119.19 1kaq h ASP 87 Ca -0.04 0.04 -0.01 0.00 0.43 0.00 0.00 57.03 57.45 1kaq h ASP 87 Cb 0.35 -0.09 0.00 0.00 -0.56 0.00 0.00 39.33 39.03 1kaq h ASP 87 CO 0.07 0.40 -0.12 0.74 -1.57 0.00 0.00 179.24 178.76 1kaq h THR 88 N 0.80 0.78 -0.12 0.35 2.02 -1.59 -1.26 112.91 113.89 1kaq h THR 88 Ca 0.39 -0.76 0.03 0.00 0.77 0.00 0.00 66.41 66.84 1kaq h THR 88 Cb 0.33 1.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.91 1kaq h THR 88 CO -0.23 0.15 0.08 0.58 0.37 0.00 0.00 175.52 176.47 1kaq h VAL 89 N -0.76 0.95 0.65 3.16 2.07 0.40 -0.15 116.25 122.57 1kaq h VAL 89 Ca -0.03 -0.01 -0.03 0.00 0.82 0.00 0.00 66.70 67.45 1kaq h VAL 89 Cb 0.50 0.93 0.01 0.00 -1.52 0.00 0.00 31.29 31.20 1kaq h VAL 89 CO 0.06 0.00 -0.31 0.28 0.02 0.00 0.00 177.57 177.62 1kaq h SER 90 N 0.02 -0.74 -0.54 0.57 0.02 -0.03 -3.13 113.55 109.72 1kaq h SER 90 Ca 0.06 -0.01 0.06 0.00 -0.84 0.00 0.00 61.79 61.06 1kaq h SER 90 Cb 0.19 0.19 -0.05 0.00 0.14 0.00 0.00 62.40 62.87 1kaq h SER 90 CO -0.00 -0.46 0.25 0.25 -1.14 0.00 0.00 176.83 175.73 1kaq h LEU 91 N -0.99 0.33 0.00 5.07 5.85 -0.57 -3.38 115.31 121.63 1kaq h LEU 91 Ca -0.09 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.67 1kaq h LEU 91 Cb 0.70 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.72 1kaq h LEU 91 CO 0.15 0.22 0.00 0.18 -0.34 0.00 0.00 178.44 178.65 1kaq n LEU 92 N -4.91 0.00 -0.48 2.25 4.77 -0.13 -3.06 117.00 115.44 1kaq n LEU 92 Ca 0.06 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 56.04 1kaq n LEU 92 Cb 0.17 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.26 1kaq n LEU 92 CO 0.27 0.00 -0.00 1.17 -1.33 0.00 0.00 177.39 177.50 1kaq n LYS 93 N 0.00 -1.53 0.00 3.23 4.81 -1.22 -3.78 118.16 119.67 1kaq n LYS 93 Ca 0.00 0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.45 1kaq n LYS 93 Cb 0.00 -3.24 0.00 0.00 0.02 0.00 0.00 35.03 31.81 1kaq n LYS 93 CO 0.00 0.00 0.00 1.04 1.17 0.00 0.00 177.40 179.61 1kaq n GLN 94 N -0.48 0.00 0.17 1.64 6.02 -1.19 -4.58 117.38 118.97 1kaq n GLN 94 Ca -0.00 0.00 0.04 0.00 -0.01 0.00 0.00 57.00 57.03 1kaq n GLN 94 Cb 0.01 -0.38 0.29 0.00 1.02 0.00 0.00 30.24 31.18 1kaq n GLN 94 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1kaq h ARG 95 N 0.00 0.00 -2.50 -1.09 3.08 -1.63 -3.35 114.38 108.89 1kaq h ARG 95 Ca 0.00 0.00 -0.60 0.00 0.07 0.00 0.00 59.98 59.45 1kaq h ARG 95 Cb 0.00 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 29.65 1kaq h ARG 95 CO 0.00 0.44 -0.84 0.66 -1.07 0.00 0.00 179.97 179.16 1kaq n TYR 96 N -3.60 0.86 0.99 3.04 4.02 -1.26 -4.93 117.16 116.29 1kaq n TYR 96 Ca -0.00 -3.73 0.14 0.00 -0.01 0.00 0.00 57.90 54.29 1kaq n TYR 96 Cb 0.54 -0.18 0.61 0.00 -0.02 0.00 0.00 39.34 40.29 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 2.15 0.01 0.00 -0.72 -0.02 -1.26 -3.54 135.00 131.62 1kaq n PRO 97 Ca 0.26 0.01 0.08 0.00 -2.02 0.00 0.00 63.50 61.82 1kaq n PRO 97 Cb 0.44 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.42 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 -1.50 1.62 -4.90 2.55 4.13 -1.26 -4.98 115.26 110.92 1kaq n ASN 98 Ca 0.07 -1.31 -0.33 0.00 1.68 0.00 0.00 54.58 54.69 1kaq n ASN 98 Cb 0.33 0.45 -0.05 0.00 -1.54 0.00 0.00 39.78 38.97 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 -1.81 6.44 -0.35 6.41 1.01 -1.23 -4.28 116.67 122.86 1kaq s ASP 99 Ca 0.13 0.46 -0.23 0.00 0.71 0.00 0.00 52.55 53.63 1kaq s ASP 99 Cb 0.12 -2.04 0.01 0.00 1.01 0.00 0.00 42.92 42.02 1kaq s ASP 99 CO 0.38 0.19 0.75 -1.58 0.21 0.00 0.00 175.17 175.11 1kaq s GLN 100 N -2.18 3.78 -0.12 8.23 0.74 -1.21 -4.94 119.66 123.95 1kaq s GLN 100 Ca 0.32 0.30 -0.03 0.00 0.05 0.00 0.00 55.36 56.00 1kaq s GLN 100 Cb -0.13 -3.79 -0.03 0.00 1.10 0.00 0.00 33.01 30.16 1kaq s GLN 100 CO 0.21 -0.79 -0.00 -0.51 -0.55 0.00 0.00 175.29 173.66 1kaq s LEU 101 N 2.98 3.52 0.05 3.68 1.43 -1.26 0.18 118.68 129.26 1kaq s LEU 101 Ca 0.30 0.05 0.04 0.00 -1.03 0.00 0.00 54.13 53.49 1kaq s LEU 101 Cb -0.14 -1.83 -0.02 0.00 0.03 0.00 0.00 46.19 44.23 1kaq s LEU 101 CO 0.16 0.28 -0.13 -0.36 0.23 0.00 0.00 176.35 176.53 1kaq s PHE 102 N -0.31 1.11 0.15 0.29 0.40 0.09 -4.14 117.98 115.57 1kaq s PHE 102 Ca 0.06 -0.39 0.05 0.00 -0.60 0.00 0.00 56.93 56.05 1kaq s PHE 102 Cb -0.12 -0.65 -0.04 0.00 0.51 0.00 0.00 43.02 42.72 1kaq s PHE 102 CO 0.02 0.02 0.12 0.12 0.70 0.00 0.00 175.22 176.20 1kaq s PHE 103 N -1.01 3.13 -0.07 0.36 5.36 -0.16 0.83 117.98 126.43 1kaq s PHE 103 Ca -0.01 -0.01 0.01 0.00 -0.96 0.00 0.00 56.93 55.96 1kaq s PHE 103 Cb -0.08 -1.52 0.02 0.00 -0.34 0.00 0.00 43.02 41.09 1kaq s PHE 103 CO 0.01 0.52 -0.08 0.42 -1.46 0.00 0.00 175.22 174.63 1kaq s ILE 104 N -1.68 0.86 0.09 3.12 1.01 -0.43 -0.66 121.20 123.51 1kaq s ILE 104 Ca 0.30 -0.28 0.02 0.00 0.00 0.00 0.00 60.65 60.69 1kaq s ILE 104 Cb -0.10 -0.85 -0.04 0.00 0.01 0.00 0.00 42.46 41.48 1kaq s ILE 104 CO 0.23 0.31 -0.07 0.27 0.00 0.00 0.00 174.94 175.67 1kaq s ILE 105 N 1.04 0.70 0.40 2.92 -4.36 -0.91 -4.37 121.20 116.63 1kaq s ILE 105 Ca -0.08 -1.78 0.08 0.00 -0.26 0.00 0.00 60.65 58.61 1kaq s ILE 105 Cb -0.14 -1.49 0.00 0.00 1.25 0.00 0.00 42.46 42.08 1kaq s ILE 105 CO -0.00 -0.77 0.52 -0.83 0.24 0.00 0.00 174.94 174.09 1kaq s GLY 106 N -2.77 1.90 0.23 6.27 0.00 -1.26 -2.79 107.32 108.90 1kaq s GLY 106 Ca 0.08 -1.66 -0.09 0.00 0.00 0.00 0.00 44.72 43.05 1kaq s GLY 106 CO -0.03 -1.50 1.31 0.00 0.00 0.00 0.00 173.10 172.88 1kaq n ALA 107 N -1.76 0.12 -0.39 3.20 0.00 -1.26 -1.56 120.51 118.86 1kaq n ALA 107 Ca 0.06 0.91 0.00 0.00 0.00 0.00 0.00 53.44 54.40 1kaq n ALA 107 Cb 0.59 -0.51 0.00 0.00 0.00 0.00 0.00 19.45 19.53 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 -5.34 0.00 0.26 0.00 2.03 -1.26 -0.82 116.55 111.42 1kaq n ASP 108 Ca 0.12 0.62 0.10 0.00 0.52 0.00 0.00 54.79 56.15 1kaq n ASP 108 Cb 0.40 -0.21 0.70 0.00 -0.72 0.00 0.00 41.12 41.29 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 0.00 -0.94 -0.67 2.86 -1.67 -2.34 114.93 112.18 1kaq h MET 109 Ca 0.00 0.00 0.17 0.00 -2.06 0.00 0.00 59.70 57.81 1kaq h MET 109 Cb 0.00 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 31.58 1kaq h MET 109 CO 0.00 0.00 0.60 0.82 1.06 0.00 0.00 176.91 179.39 1kaq h ILE 110 N 0.00 0.77 0.00 -1.22 2.04 -0.30 0.54 117.51 119.33 1kaq h ILE 110 Ca 0.01 -0.23 -0.03 0.00 1.00 0.00 0.00 64.86 65.61 1kaq h ILE 110 Cb 0.02 0.04 -0.00 0.00 -0.74 0.00 0.00 36.82 36.14 1kaq h ILE 110 CO -0.00 0.12 -0.14 -0.33 0.00 0.00 0.00 178.15 177.80 1kaq h GLU 111 N 0.67 0.00 0.00 2.37 5.08 -0.97 -3.10 114.58 118.63 1kaq h GLU 111 Ca 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.85 1kaq h GLU 111 Cb 0.86 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.11 1kaq h GLU 111 CO -0.25 0.14 -0.63 0.98 -1.00 0.00 0.00 179.01 178.25 1kaq n TYR 112 N -3.25 0.44 -0.26 4.33 4.19 0.18 -4.50 117.16 118.29 1kaq n TYR 112 Ca 0.01 0.13 0.02 0.00 3.31 0.00 0.00 57.90 61.36 1kaq n TYR 112 Cb 0.42 -0.57 0.06 0.00 0.49 0.00 0.00 39.34 39.73 1kaq n TYR 112 CO 0.00 0.00 0.00 1.28 0.91 0.00 0.00 176.86 179.05 1kaq n LEU 113 N -1.99 -0.35 0.05 2.98 4.32 -0.58 -0.92 117.00 120.51 1kaq n LEU 113 Ca 0.04 1.19 -0.12 0.00 -0.02 0.00 0.00 56.01 57.10 1kaq n LEU 113 Cb 0.42 -0.31 -0.07 0.00 -1.62 0.00 0.00 43.42 41.83 1kaq n LEU 113 CO 0.36 -1.11 0.51 1.55 -1.22 0.00 0.00 177.39 177.48 1kaq h PRO 114 N 0.00 -0.49 -6.20 3.23 0.13 -1.85 -3.26 132.00 123.55 1kaq h PRO 114 Ca 0.28 0.03 -0.52 0.00 -0.87 0.00 0.00 66.00 64.92 1kaq h PRO 114 Cb 0.45 0.11 -0.06 0.00 0.13 0.00 0.00 31.00 31.64 1kaq h PRO 114 CO -0.70 -0.32 1.20 0.15 -0.23 0.00 0.00 178.00 178.10 1kaq s LYS 115 N -4.97 2.97 0.00 0.86 1.02 -0.10 -4.81 119.74 114.72 1kaq s LYS 115 Ca -0.12 0.29 0.00 0.00 0.02 0.00 0.00 55.97 56.16 1kaq s LYS 115 Cb 0.05 -4.26 0.00 0.00 -0.52 0.00 0.00 37.83 33.10 1kaq s LYS 115 CO 0.44 -2.35 0.00 1.87 -0.92 0.00 0.00 175.35 174.39 1kaq n TRP 116 N 10.87 0.00 -1.73 3.18 -0.00 -1.23 -4.89 117.44 123.64 1kaq n TRP 116 Ca 0.13 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 57.20 1kaq n TRP 116 Cb 0.50 0.00 -0.03 0.00 -0.00 0.00 0.00 31.31 31.78 1kaq n TRP 116 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 177.69 177.22 1kaq s TYR 117 N 0.00 1.40 -1.23 5.87 5.04 -1.26 -3.54 117.35 123.64 1kaq s TYR 117 Ca 0.00 -0.02 -0.02 0.00 -2.44 0.00 0.00 57.07 54.59 1kaq s TYR 117 Cb 0.00 -4.10 0.00 0.00 0.35 0.00 0.00 41.96 38.21 1kaq s TYR 117 CO 0.00 -4.72 1.04 1.63 -1.34 0.00 0.00 175.55 172.15 1kaq n LYS 118 N 7.85 -6.90 -0.17 4.97 5.02 -1.26 -4.62 118.16 123.05 1kaq n LYS 118 Ca 0.22 0.84 -0.10 0.00 -2.02 0.00 0.00 58.31 57.25 1kaq n LYS 118 Cb 0.43 -5.84 0.00 0.00 -0.02 0.00 0.00 35.03 29.60 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 -2.08 0.88 -2.51 -0.35 5.85 -1.90 -1.26 115.31 113.94 1kaq h LEU 119 Ca -0.58 -0.33 -0.00 0.00 0.84 0.00 0.00 57.88 57.82 1kaq h LEU 119 Cb 1.34 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 42.14 1kaq h LEU 119 CO 0.51 0.99 -0.00 0.44 -0.34 0.00 0.00 178.44 180.04 1kaq h ASP 120 N 0.74 0.00 0.05 1.25 3.32 -1.91 0.34 116.42 120.21 1kaq h ASP 120 Ca 0.13 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 57.03 1kaq h ASP 120 Cb 0.56 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.08 1kaq h ASP 120 CO 0.03 0.00 -2.12 -0.62 -1.72 0.00 0.00 179.24 174.82 1kaq n GLU 121 N -3.12 0.67 -0.02 3.56 4.71 -1.07 -4.09 120.64 121.29 1kaq n GLU 121 Ca -0.02 -0.10 -0.17 0.00 -0.01 0.00 0.00 57.16 56.87 1kaq n GLU 121 Cb 0.14 -1.54 -0.09 0.00 -1.01 0.00 0.00 31.44 28.95 1kaq n GLU 121 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 1kaq h LEU 122 N 0.00 0.66 -2.12 -4.62 5.85 -0.21 -3.06 115.31 111.80 1kaq h LEU 122 Ca -0.23 -0.66 0.05 0.00 0.84 0.00 0.00 57.88 57.87 1kaq h LEU 122 Cb 1.53 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 42.36 1kaq h LEU 122 CO 0.01 1.22 0.13 -0.07 -0.34 0.00 0.00 178.44 179.40 1kaq h LEU 123 N 0.14 0.00 -0.45 2.25 3.38 -0.55 0.23 115.31 120.31 1kaq h LEU 123 Ca -0.05 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.88 1kaq h LEU 123 Cb 1.23 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 1kaq h LEU 123 CO 0.12 0.00 -0.19 -1.13 0.09 0.00 0.00 178.44 177.33 1kaq h ASN 124 N 0.00 0.00 0.03 -0.43 -0.73 -1.68 -3.33 115.58 109.44 1kaq h ASN 124 Ca 0.08 0.00 -0.23 0.00 1.87 0.00 0.00 56.30 58.02 1kaq h ASN 124 Cb 0.34 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 38.91 1kaq h ASN 124 CO -0.00 0.19 -1.23 -0.07 -0.37 0.00 0.00 177.43 175.95 1kaq h LEU 125 N 0.00 0.11 -8.69 0.34 3.38 -0.53 -3.49 115.31 106.43 1kaq h LEU 125 Ca -0.00 -0.67 -0.32 0.00 0.09 0.00 0.00 57.88 56.98 1kaq h LEU 125 Cb 0.98 -0.04 -0.15 0.00 0.09 0.00 0.00 40.66 41.55 1kaq h LEU 125 CO 0.02 1.50 -0.68 -0.51 0.09 0.00 0.00 178.44 178.87 1kaq s ILE 126 N -2.39 0.94 0.02 1.22 2.07 -0.67 -5.07 121.20 117.32 1kaq s ILE 126 Ca -0.25 -2.02 -0.07 0.00 -1.41 0.00 0.00 60.65 56.89 1kaq s ILE 126 Cb 0.05 -2.04 -0.05 0.00 0.13 0.00 0.00 42.46 40.55 1kaq s ILE 126 CO 0.65 -0.57 0.30 -1.10 -1.91 0.00 0.00 174.94 172.31 1kaq s GLN 127 N -3.84 3.63 -0.11 3.50 -0.21 -1.26 -4.49 119.66 116.87 1kaq s GLN 127 Ca 0.21 -0.01 -0.06 0.00 0.02 0.00 0.00 55.36 55.53 1kaq s GLN 127 Cb 0.05 -3.06 -0.04 0.00 1.00 0.00 0.00 33.01 30.95 1kaq s GLN 127 CO 0.03 0.63 0.10 -0.06 -2.12 0.00 0.00 175.29 173.87 1kaq s PHE 128 N -1.31 3.46 -0.23 0.91 0.40 -1.26 -0.98 117.98 118.96 1kaq s PHE 128 Ca 0.29 0.42 -0.00 0.00 -0.60 0.00 0.00 56.93 57.03 1kaq s PHE 128 Cb -0.13 -1.90 0.03 0.00 0.51 0.00 0.00 43.02 41.52 1kaq s PHE 128 CO 0.16 0.64 -0.10 0.42 0.70 0.00 0.00 175.22 177.05 1kaq s ILE 129 N -0.93 2.61 0.43 0.64 1.01 0.17 -1.31 121.20 123.82 1kaq s ILE 129 Ca 0.14 -1.09 -0.00 0.00 0.00 0.00 0.00 60.65 59.70 1kaq s ILE 129 Cb -0.12 -2.31 -0.01 0.00 0.01 0.00 0.00 42.46 40.03 1kaq s ILE 129 CO 0.03 0.24 0.66 -0.83 0.00 0.00 0.00 174.94 175.04 1kaq s GLY 130 N 1.29 1.51 0.11 6.18 0.00 0.15 -2.13 107.32 114.43 1kaq s GLY 130 Ca -0.00 -0.96 0.00 0.00 0.00 0.00 0.00 44.72 43.76 1kaq s GLY 130 CO -0.06 -0.82 0.00 -0.62 0.00 0.00 0.00 173.10 171.60 1kaq n VAL 131 N -2.04 0.96 0.00 1.40 0.31 -1.12 -1.86 118.33 115.98 1kaq n VAL 131 Ca -0.00 0.32 0.00 0.00 -0.01 0.00 0.00 64.34 64.65 1kaq n VAL 131 Cb 0.57 -1.44 0.00 0.00 -0.91 0.00 0.00 33.84 32.06 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 -3.44 0.00 -4.74 5.55 4.81 -1.26 -4.43 118.16 114.65 1kaq n LYS 132 Ca 0.00 0.00 -0.33 0.00 -0.87 0.00 0.00 58.31 57.11 1kaq n LYS 132 Cb 0.05 0.00 -0.13 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 -3.04 2.82 0.09 1.64 3.52 -1.26 -4.68 118.95 118.03 1kaq s ARG 133 Ca 0.00 -0.63 -0.31 0.00 -0.13 0.00 0.00 55.73 54.66 1kaq s ARG 133 Cb 0.00 -2.54 -0.08 0.00 -1.56 0.00 0.00 34.95 30.77 1kaq s ARG 133 CO 0.00 0.55 1.53 -2.14 -0.81 0.00 0.00 175.30 174.43 1kaq s PRO 134 N -0.51 4.24 0.00 5.12 0.02 -1.26 -2.43 135.00 140.18 1kaq s PRO 134 Ca 0.07 2.22 0.00 0.00 0.02 0.00 0.00 61.00 63.31 1kaq s PRO 134 Cb -0.12 -3.42 0.00 0.00 0.02 0.00 0.00 34.50 30.99 1kaq s PRO 134 CO 0.02 -0.61 0.00 0.41 -0.33 0.00 0.00 177.00 176.49 1kaq n GLY 135 N 3.77 2.01 3.76 0.52 0.00 -1.26 -4.87 105.19 109.12 1kaq n GLY 135 Ca 0.14 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.10 1.76 -0.28 1.61 0.40 -1.02 -5.09 117.98 113.26 1kaq s PHE 136 Ca 0.00 -1.04 -0.23 0.00 -0.60 0.00 0.00 56.93 55.06 1kaq s PHE 136 Cb 0.00 -1.54 0.10 0.00 0.51 0.00 0.00 43.02 42.10 1kaq s PHE 136 CO 0.00 0.14 0.89 -3.38 0.70 0.00 0.00 175.22 173.57 1kaq s HIS 137 N -2.93 -0.64 0.49 0.36 -3.43 -1.26 -4.65 115.29 103.22 1kaq s HIS 137 Ca 0.03 1.50 -0.21 0.00 -0.80 0.00 0.00 55.06 55.59 1kaq s HIS 137 Cb 0.00 0.35 -0.08 0.00 -1.43 0.00 0.00 32.58 31.43 1kaq s HIS 137 CO 0.02 -0.31 1.06 0.54 -2.00 0.00 0.00 174.74 174.05 1kaq s VAL 138 N 0.51 3.62 0.00 -5.38 0.11 -1.26 -4.75 120.40 113.24 1kaq s VAL 138 Ca -0.00 1.04 0.00 0.00 -2.93 0.00 0.00 61.98 60.08 1kaq s VAL 138 Cb -0.05 -3.43 0.00 0.00 -1.53 0.00 0.00 36.38 31.37 1kaq s VAL 138 CO -0.06 -0.19 0.00 -1.84 -3.33 0.00 0.00 175.10 169.68 1kaq n GLU 139 N -0.93 0.00 0.00 1.54 0.28 -1.26 -5.13 120.64 115.14 1kaq n GLU 139 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.09 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 -0.01 0.00 -1.01 3.84 -2.24 -1.26 -4.85 114.28 108.74 1kaq n THR 140 Ca 0.00 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.76 1kaq n THR 140 Cb 0.00 0.00 0.34 0.00 -2.10 0.00 0.00 70.33 68.57 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 4.07 -4.57 -0.78 -0.04 -1.26 -4.95 135.00 127.46 1kaq n PRO 141 Ca 0.00 -3.12 -0.30 0.00 -0.04 0.00 0.00 63.50 60.03 1kaq n PRO 141 Cb 0.00 -2.24 -0.12 0.00 -0.04 0.00 0.00 33.50 31.10 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 -2.94 2.56 -0.06 0.54 2.02 -1.26 -5.06 117.35 113.15 1kaq s TYR 142 Ca 0.55 -0.25 -0.35 0.00 -0.37 0.00 0.00 57.07 56.66 1kaq s TYR 142 Cb 0.44 -1.44 -0.12 0.00 -0.40 0.00 0.00 41.96 40.43 1kaq s TYR 142 CO 0.14 0.29 1.81 -0.35 -1.57 0.00 0.00 175.55 175.87 1kaq n PRO 143 N 1.38 2.08 -3.64 -1.71 -0.04 -1.26 -4.90 135.00 126.90 1kaq n PRO 143 Ca -0.16 0.76 -0.03 0.00 -0.04 0.00 0.00 63.50 64.03 1kaq n PRO 143 Cb 0.52 -2.58 -0.05 0.00 -0.04 0.00 0.00 33.50 31.36 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 3.44 -1.07 0.21 1.53 0.20 -1.26 -4.57 118.68 117.16 1kaq s LEU 144 Ca 0.91 1.53 -0.10 0.00 0.69 0.00 0.00 54.13 57.15 1kaq s LEU 144 Cb -0.72 2.31 -0.07 0.00 -0.43 0.00 0.00 46.19 47.27 1kaq s LEU 144 CO 0.50 -0.22 0.54 -0.76 -0.29 0.00 0.00 176.35 176.12 1kaq s LEU 145 N 2.51 4.21 0.28 -0.68 1.43 -0.43 -4.89 118.68 121.12 1kaq s LEU 145 Ca -0.07 0.93 0.09 0.00 -1.03 0.00 0.00 54.13 54.06 1kaq s LEU 145 Cb -0.10 -3.57 -0.04 0.00 0.03 0.00 0.00 46.19 42.51 1kaq s LEU 145 CO -0.19 -0.03 0.01 -0.36 0.23 0.00 0.00 176.35 176.00 1kaq s PHE 146 N -1.73 2.66 -0.07 0.29 0.08 -1.26 0.34 117.98 118.28 1kaq s PHE 146 Ca 0.45 -0.27 -0.03 0.00 0.12 0.00 0.00 56.93 57.20 1kaq s PHE 146 Cb -0.12 -1.27 0.04 0.00 -0.57 0.00 0.00 43.02 41.10 1kaq s PHE 146 CO 0.21 0.58 0.13 0.00 -0.10 0.00 0.00 175.22 176.03 1kaq s ALA 147 N -2.37 -0.04 0.10 5.36 0.00 -0.77 -4.87 121.76 119.17 1kaq s ALA 147 Ca 0.32 0.45 -0.31 0.00 0.00 0.00 0.00 51.96 52.42 1kaq s ALA 147 Cb -0.05 -0.74 -0.10 0.00 0.00 0.00 0.00 23.12 22.23 1kaq s ALA 147 CO 0.20 -0.53 1.81 -0.51 0.00 0.00 0.00 175.76 176.73 1kaq s ASP 148 N 2.21 6.46 -0.16 0.00 1.11 -1.26 -4.54 116.67 120.50 1kaq s ASP 148 Ca 0.03 2.69 -0.05 0.00 0.18 0.00 0.00 52.55 55.40 1kaq s ASP 148 Cb -0.12 -2.56 0.08 0.00 1.07 0.00 0.00 42.92 41.38 1kaq s ASP 148 CO -0.05 -0.99 0.30 -0.69 1.18 0.00 0.00 175.17 174.93 1kaq s VAL 149 N 2.89 -0.47 -0.18 -1.27 1.01 -1.26 -4.89 120.40 116.22 1kaq s VAL 149 Ca 0.80 0.21 -0.42 0.00 0.00 0.00 0.00 61.98 62.56 1kaq s VAL 149 Cb -0.44 -0.53 -0.20 0.00 0.00 0.00 0.00 36.38 35.21 1kaq s VAL 149 CO 0.36 0.07 1.27 -2.65 0.00 0.00 0.00 175.10 174.15 1kaq n PRO 150 N 5.36 0.05 -2.09 2.72 -0.02 -1.26 -4.83 135.00 134.93 1kaq n PRO 150 Ca -0.06 0.02 -0.40 0.00 -2.02 0.00 0.00 63.50 61.04 1kaq n PRO 150 Cb 0.50 -1.53 -0.01 0.00 -0.02 0.00 0.00 33.50 32.44 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 1.12 4.16 -0.24 -0.52 2.02 -1.26 -4.95 118.70 119.04 1kaq s GLU 151 Ca 0.96 2.17 -0.04 0.00 0.02 0.00 0.00 54.97 58.08 1kaq s GLU 151 Cb -1.34 -2.91 0.09 0.00 0.10 0.00 0.00 34.13 30.08 1kaq s GLU 151 CO 0.66 -0.33 0.17 0.12 0.02 0.00 0.00 175.26 175.89 1kaq s PHE 152 N -1.21 0.01 -1.07 1.61 5.99 -1.26 -5.01 117.98 117.04 1kaq s PHE 152 Ca 0.53 -0.35 -0.22 0.00 0.00 0.00 0.00 56.93 56.88 1kaq s PHE 152 Cb -0.39 -0.64 0.00 0.00 0.00 0.00 0.00 43.02 42.00 1kaq s PHE 152 CO 0.50 -0.71 1.72 -2.00 -0.00 0.00 0.00 175.22 174.74 1kaq s GLU 153 N 2.21 3.20 -0.18 10.12 2.12 -1.26 -4.70 118.70 130.21 1kaq s GLU 153 Ca 0.07 -1.07 -0.09 0.00 0.36 0.00 0.00 54.97 54.24 1kaq s GLU 153 Cb -0.16 -5.29 0.07 0.00 0.26 0.00 0.00 34.13 29.01 1kaq s GLU 153 CO -0.23 -2.83 0.44 0.54 -0.54 0.00 0.00 175.26 172.64 1kaq s VAL 154 N 7.23 -0.13 0.07 3.70 0.11 -1.26 -5.10 120.40 125.02 1kaq s VAL 154 Ca 0.58 0.10 0.04 0.00 -2.93 0.00 0.00 61.98 59.77 1kaq s VAL 154 Cb -0.01 -0.65 -0.03 0.00 -1.53 0.00 0.00 36.38 34.15 1kaq s VAL 154 CO -0.00 0.04 -0.12 -0.94 -3.33 0.00 0.00 175.10 170.75 1kaq s SER 155 N 1.63 1.50 0.41 3.54 1.04 -1.26 -4.77 113.70 115.78 1kaq s SER 155 Ca -0.08 -0.66 0.09 0.00 0.48 0.00 0.00 55.95 55.78 1kaq s SER 155 Cb -0.09 -0.02 0.90 0.00 0.10 0.00 0.00 66.02 66.91 1kaq s SER 155 CO -0.13 -0.14 2.01 0.77 0.98 0.00 0.00 173.24 176.73 1kaq h SER 156 N 4.13 0.47 0.13 7.02 4.64 -1.89 -0.29 113.55 127.77 1kaq h SER 156 Ca -0.39 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 1kaq h SER 156 Cb 1.19 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 1kaq h SER 156 CO 0.43 0.32 0.00 0.41 -0.87 0.00 0.00 176.83 177.12 1kaq n THR 157 N -4.47 0.29 -0.08 2.95 -1.04 -1.26 -1.25 114.28 109.41 1kaq n THR 157 Ca 0.07 0.07 -0.10 0.00 -2.04 0.00 0.00 64.05 62.05 1kaq n THR 157 Cb 0.20 -0.83 -0.05 0.00 -1.82 0.00 0.00 70.33 67.82 1kaq n THR 157 CO 0.00 0.00 0.00 -0.03 -0.64 0.00 0.00 175.07 174.40 1kaq h MET 158 N 0.00 0.00 -0.41 -2.82 -1.53 -1.46 -3.33 114.93 105.38 1kaq h MET 158 Ca 0.00 0.00 0.08 0.00 -3.44 0.00 0.00 59.70 56.34 1kaq h MET 158 Cb 0.07 0.00 -0.09 0.00 -0.55 0.00 0.00 31.60 31.03 1kaq h MET 158 CO 0.00 0.36 -0.29 0.82 0.14 0.00 0.00 176.91 177.95 1kaq h ILE 159 N -1.00 0.28 -0.85 1.77 1.08 -1.35 0.25 117.51 117.70 1kaq h ILE 159 Ca -0.10 0.00 0.18 0.00 -0.39 0.00 0.00 64.86 64.55 1kaq h ILE 159 Cb 0.71 0.28 -0.11 0.00 -3.07 0.00 0.00 36.82 34.63 1kaq h ILE 159 CO -0.06 0.00 0.36 0.03 -0.69 0.00 0.00 178.15 177.79 1kaq h ARG 160 N -0.21 0.43 0.03 2.37 3.08 -1.36 1.97 114.38 120.67 1kaq h ARG 160 Ca 0.18 -0.03 -0.21 0.00 0.07 0.00 0.00 59.98 60.00 1kaq h ARG 160 Cb 0.51 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.45 1kaq h ARG 160 CO -0.53 0.28 -0.97 0.93 -1.07 0.00 0.00 179.97 178.61 1kaq h GLU 161 N 0.44 0.11 0.85 0.04 5.08 -1.40 -3.13 114.58 116.57 1kaq h GLU 161 Ca 0.50 -0.15 -0.04 0.00 -1.00 0.00 0.00 59.36 58.66 1kaq h GLU 161 Cb 0.86 0.05 0.01 0.00 0.50 0.00 0.00 28.75 30.17 1kaq h GLU 161 CO -0.47 0.99 -0.41 -0.09 -1.00 0.00 0.00 179.01 178.03 1kaq h ARG 162 N 0.05 -1.10 -1.94 2.33 9.65 0.27 -2.75 114.38 120.88 1kaq h ARG 162 Ca -0.04 0.08 0.00 0.00 -1.10 0.00 0.00 59.98 58.91 1kaq h ARG 162 Cb 1.67 0.25 0.00 0.00 -1.39 0.00 0.00 29.97 30.50 1kaq h ARG 162 CO 0.14 -0.73 0.00 1.19 2.80 0.00 0.00 179.97 183.37 1kaq n PHE 163 N -5.55 0.00 0.00 2.20 3.01 0.63 -1.48 117.46 116.27 1kaq n PHE 163 Ca -0.15 -0.12 0.00 0.00 1.01 0.00 0.00 57.45 58.19 1kaq n PHE 163 Cb 0.46 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.70 1kaq n PHE 163 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 1kaq n LYS 164 N 1.55 0.00 0.00 -1.08 3.00 -1.04 -4.79 118.16 115.80 1kaq n LYS 164 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 1kaq n LYS 164 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.10 1kaq n LYS 164 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1kaq n SER 165 N 0.00 0.00 -2.84 3.14 2.88 -1.21 -4.71 113.62 110.88 1kaq n SER 165 Ca 0.00 0.00 -0.27 0.00 -1.33 0.00 0.00 58.87 57.27 1kaq n SER 165 Cb 0.00 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.49 1kaq n SER 165 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 1kaq n LYS 166 N 0.00 -1.34 -4.23 -1.46 0.00 -0.87 -5.00 118.16 105.26 1kaq n LYS 166 Ca 0.00 0.95 -0.23 0.00 -0.00 0.00 0.00 58.31 59.03 1kaq n LYS 166 Cb 0.00 -1.42 -0.07 0.00 -0.00 0.00 0.00 35.03 33.54 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 -1.97 2.30 0.00 -1.58 1.02 -0.55 -5.03 119.74 113.93 1kaq s LYS 167 Ca 0.25 -1.51 -0.01 0.00 0.02 0.00 0.00 55.97 54.72 1kaq s LYS 167 Cb -0.03 -2.13 -0.00 0.00 -0.52 0.00 0.00 37.83 35.15 1kaq s LYS 167 CO 0.62 0.24 0.33 -2.30 -0.92 0.00 0.00 175.35 173.32 1kaq n PRO 168 N -1.00 -0.01 0.00 -1.68 -0.02 -1.26 -4.61 135.00 126.42 1kaq n PRO 168 Ca -0.05 0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.76 1kaq n PRO 168 Cb 0.60 -0.49 0.00 0.00 -0.02 0.00 0.00 33.50 33.59 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 -2.43 0.00 -2.35 3.45 5.66 -1.26 -4.92 114.28 112.42 1kaq n THR 169 Ca 0.00 0.00 -0.37 0.00 -3.05 0.00 0.00 64.05 60.63 1kaq n THR 169 Cb 0.00 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 68.76 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 -2.07 6.47 -0.58 1.09 1.11 -1.26 -2.71 116.67 118.71 1kaq s ASP 170 Ca 0.00 2.25 0.00 0.00 0.18 0.00 0.00 52.55 54.98 1kaq s ASP 170 Cb 0.00 -2.60 0.00 0.00 1.07 0.00 0.00 42.92 41.39 1kaq s ASP 170 CO 0.00 -0.71 0.00 -1.22 1.18 0.00 0.00 175.17 174.42 1kaq n TYR 171 N -0.15 0.00 -0.01 4.23 4.02 -1.26 -4.76 117.16 119.23 1kaq n TYR 171 Ca 0.05 0.00 -0.00 0.00 -0.01 0.00 0.00 57.90 57.94 1kaq n TYR 171 Cb 0.48 -1.78 -0.02 0.00 -0.02 0.00 0.00 39.34 38.00 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 -0.62 0.00 -3.97 7.72 4.77 -1.10 -4.95 117.00 118.85 1kaq n LEU 172 Ca -0.05 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.81 1kaq n LEU 172 Cb 0.38 0.03 -0.12 0.00 -2.33 0.00 0.00 43.42 41.38 1kaq n LEU 172 CO 0.08 0.03 -0.37 0.27 -1.33 0.00 0.00 177.39 176.08 1kaq s ILE 173 N -2.08 0.21 0.88 -0.08 -4.36 -1.21 -1.06 121.20 113.50 1kaq s ILE 173 Ca -0.01 -0.70 -0.15 0.00 -0.26 0.00 0.00 60.65 59.53 1kaq s ILE 173 Cb 0.01 -0.29 -0.05 0.00 1.25 0.00 0.00 42.46 43.38 1kaq s ILE 173 CO 0.08 -0.32 0.04 -2.65 0.24 0.00 0.00 174.94 172.33 1kaq n PRO 174 N 2.00 -0.04 0.13 0.37 -0.02 -1.26 -4.76 135.00 131.41 1kaq n PRO 174 Ca -0.20 0.02 0.13 0.00 -2.02 0.00 0.00 63.50 61.42 1kaq n PRO 174 Cb 0.56 -1.53 0.43 0.00 -0.02 0.00 0.00 33.50 32.94 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 -0.99 0.00 0.88 2.55 1.82 -2.00 -2.61 116.42 116.07 1kaq h ASP 175 Ca -0.44 0.00 -0.23 0.00 -0.39 0.00 0.00 57.03 55.98 1kaq h ASP 175 Cb 1.32 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 41.31 1kaq h ASP 175 CO 0.33 0.00 -1.06 0.11 -1.61 0.00 0.00 179.24 177.02 1kaq h LYS 176 N 0.00 0.08 0.00 0.28 1.79 -1.96 -3.08 116.57 113.69 1kaq h LYS 176 Ca 0.00 -0.13 -0.07 0.00 -2.18 0.00 0.00 60.65 58.26 1kaq h LYS 176 Cb 0.63 0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 31.32 1kaq h LYS 176 CO 0.00 1.05 -0.58 0.28 -1.08 0.00 0.00 179.45 179.12 1kaq h VAL 177 N 0.02 0.44 -0.16 0.50 2.07 -1.83 -2.78 116.25 114.51 1kaq h VAL 177 Ca -0.05 -1.66 -0.18 0.00 0.82 0.00 0.00 66.70 65.64 1kaq h VAL 177 Cb 1.81 2.11 0.01 0.00 -1.52 0.00 0.00 31.29 33.69 1kaq h VAL 177 CO 0.15 0.25 -0.59 0.50 0.02 0.00 0.00 177.57 177.90 1kaq h LYS 178 N 0.00 0.67 0.35 1.57 3.64 -1.51 -2.84 116.57 118.45 1kaq h LYS 178 Ca -0.03 -0.52 -0.02 0.00 -1.27 0.00 0.00 60.65 58.82 1kaq h LYS 178 Cb 1.25 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 33.17 1kaq h LYS 178 CO 0.03 1.14 -0.17 0.87 -2.27 0.00 0.00 179.45 179.05 1kaq h LYS 179 N 0.36 -0.45 -0.93 1.90 1.57 -1.56 -2.12 116.57 115.34 1kaq h LYS 179 Ca -0.03 0.03 0.24 0.00 -1.87 0.00 0.00 60.65 59.02 1kaq h LYS 179 Cb 1.22 0.10 -0.13 0.00 0.08 0.00 0.00 32.23 33.50 1kaq h LYS 179 CO 0.12 -0.28 0.43 -0.92 -0.57 0.00 0.00 179.45 178.24 1kaq h TYR 180 N -0.51 0.72 0.79 -1.35 3.20 -1.51 0.57 116.97 118.89 1kaq h TYR 180 Ca -0.05 0.04 -0.04 0.00 3.14 0.00 0.00 58.73 61.82 1kaq h TYR 180 Cb 0.38 -0.17 0.01 0.00 1.54 0.00 0.00 36.73 38.49 1kaq h TYR 180 CO -0.04 -0.06 -0.38 0.28 -1.64 0.00 0.00 178.16 176.32 1kaq h VAL 181 N 0.41 0.06 -0.41 1.81 2.07 -1.22 0.34 116.25 119.31 1kaq h VAL 181 Ca 0.59 -0.20 0.08 0.00 0.82 0.00 0.00 66.70 68.00 1kaq h VAL 181 Cb 1.16 0.08 -0.08 0.00 -1.52 0.00 0.00 31.29 30.93 1kaq h VAL 181 CO -0.54 0.01 -0.13 -0.33 0.02 0.00 0.00 177.57 176.60 1kaq h GLU 182 N -1.24 -0.03 0.88 1.57 5.08 -0.65 -0.39 114.58 119.79 1kaq h GLU 182 Ca -0.11 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.21 1kaq h GLU 182 Cb 0.82 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.08 1kaq h GLU 182 CO 0.18 -0.02 -0.47 0.93 -1.00 0.00 0.00 179.01 178.62 1kaq h GLU 183 N -0.03 -1.20 -0.99 2.33 5.08 0.17 -2.79 114.58 117.14 1kaq h GLU 183 Ca 0.20 0.08 -0.03 0.00 -1.00 0.00 0.00 59.36 58.62 1kaq h GLU 183 Cb 0.34 0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.85 1kaq h GLU 183 CO -0.44 -0.80 0.03 0.09 -1.00 0.00 0.00 179.01 176.89 1kaq n ASN 184 N -5.51 2.58 0.00 1.42 5.03 0.12 -4.87 115.26 114.04 1kaq n ASN 184 Ca -0.15 -2.09 0.00 0.00 0.87 0.00 0.00 54.58 53.20 1kaq n ASN 184 Cb 0.50 -0.52 0.00 0.00 -1.02 0.00 0.00 39.78 38.74 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 0.30 0.00 2.54 7.41 0.00 -0.21 -4.97 105.19 110.26 1kaq n GLY 185 Ca 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 0.00 0.00 0.99 7.99 -0.87 -4.98 117.00 120.13 1kaq n LEU 186 Ca 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 56.01 55.68 1kaq n LEU 186 Cb 0.20 -0.62 0.00 0.00 -0.11 0.00 0.00 43.42 42.90 1kaq n LEU 186 CO 0.00 -2.21 0.00 -1.22 -1.51 0.00 0.00 177.39 172.45