#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 3.74 -0.05 1.64 1.02 -1.26 -1.34 119.74 123.48 1kaq s LYS 3 Ca 0.00 0.51 0.05 0.00 0.02 0.00 0.00 55.97 56.55 1kaq s LYS 3 Cb 0.00 -3.87 -0.02 0.00 -0.52 0.00 0.00 37.83 33.43 1kaq s LYS 3 CO 0.00 -1.16 -0.21 0.42 -0.92 0.00 0.00 175.35 173.48 1kaq s ILE 4 N 3.90 2.46 -0.32 2.17 1.01 0.19 -0.82 121.20 129.78 1kaq s ILE 4 Ca 0.42 -0.93 -0.05 0.00 0.00 0.00 0.00 60.65 60.09 1kaq s ILE 4 Cb -0.10 -1.92 0.04 0.00 0.01 0.00 0.00 42.46 40.49 1kaq s ILE 4 CO 0.25 0.57 0.07 -0.83 0.00 0.00 0.00 174.94 175.00 1kaq s GLY 5 N -0.37 1.81 -0.17 6.18 0.00 -0.98 0.08 107.32 113.86 1kaq s GLY 5 Ca 0.03 -1.72 -0.29 0.00 0.00 0.00 0.00 44.72 42.74 1kaq s GLY 5 CO 0.02 0.73 1.05 -0.42 0.00 0.00 0.00 173.10 174.48 1kaq s ILE 6 N 1.37 4.68 -0.67 0.90 1.01 0.55 -0.44 121.20 128.60 1kaq s ILE 6 Ca -0.02 1.99 0.06 0.00 0.00 0.00 0.00 60.65 62.67 1kaq s ILE 6 Cb -0.19 -4.28 0.23 0.00 0.01 0.00 0.00 42.46 38.23 1kaq s ILE 6 CO 0.02 -0.10 0.70 0.33 0.00 0.00 0.00 174.94 175.88 1kaq n PHE 7 N 5.80 3.56 -1.46 3.97 7.35 0.42 -0.48 117.46 136.62 1kaq n PHE 7 Ca 0.11 -4.18 -0.35 0.00 -0.76 0.00 0.00 57.45 52.26 1kaq n PHE 7 Cb 0.47 -0.59 0.10 0.00 0.35 0.00 0.00 39.48 39.80 1kaq n PHE 7 CO 0.00 0.00 0.00 0.20 -0.76 0.00 0.00 176.76 176.20 1kaq s GLY 8 N -2.20 2.55 -0.28 7.13 0.00 -1.26 -3.06 107.32 110.21 1kaq s GLY 8 Ca 0.36 1.06 -0.30 0.00 0.00 0.00 0.00 44.72 45.84 1kaq s GLY 8 CO -0.05 1.48 1.33 -0.32 0.00 0.00 0.00 173.10 175.55 1kaq s GLY 9 N -1.72 0.04 0.15 0.20 0.00 -0.65 -4.88 107.32 100.45 1kaq s GLY 9 Ca 0.79 2.69 0.25 0.00 0.00 0.00 0.00 44.72 48.45 1kaq s GLY 9 CO 0.45 1.06 1.44 -0.91 0.00 0.00 0.00 173.10 175.13 1kaq h THR 10 N 2.08 0.00 -6.66 0.90 1.35 -1.94 -3.12 112.91 105.52 1kaq h THR 10 Ca -0.08 -0.50 -0.45 0.00 -0.55 0.00 0.00 66.41 64.83 1kaq h THR 10 Cb 1.18 1.19 0.01 0.00 -1.73 0.00 0.00 68.15 68.80 1kaq h THR 10 CO 0.22 0.00 -1.13 0.49 -0.25 0.00 0.00 175.52 174.85 1kaq n PHE 11 N -2.17 -2.29 -3.39 4.73 3.01 -1.26 -4.73 117.46 111.36 1kaq n PHE 11 Ca 0.04 0.95 -0.26 0.00 1.01 0.00 0.00 57.45 59.19 1kaq n PHE 11 Cb 0.44 -2.43 -0.09 0.00 -0.01 0.00 0.00 39.48 37.39 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 -1.73 0.94 -5.01 4.37 2.03 -1.26 -3.63 116.55 112.26 1kaq n ASP 12 Ca -0.23 -2.78 -0.17 0.00 0.52 0.00 0.00 54.79 52.12 1kaq n ASP 12 Cb 0.69 -0.63 0.01 0.00 -0.72 0.00 0.00 41.12 40.47 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 -1.04 2.82 0.68 -0.67 0.04 -1.26 -4.67 135.00 130.89 1kaq s PRO 13 Ca 0.34 -1.25 -0.11 0.00 0.04 0.00 0.00 61.00 60.01 1kaq s PRO 13 Cb 0.10 -2.74 0.00 0.00 0.04 0.00 0.00 34.50 31.89 1kaq s PRO 13 CO -0.13 -0.27 1.06 -2.14 0.04 0.00 0.00 177.00 175.56 1kaq s PRO 14 N -4.34 2.99 0.22 0.56 0.02 -1.24 -4.60 135.00 128.61 1kaq s PRO 14 Ca 0.55 0.99 -0.19 0.00 0.02 0.00 0.00 61.00 62.37 1kaq s PRO 14 Cb -0.10 -2.00 0.03 0.00 0.02 0.00 0.00 34.50 32.46 1kaq s PRO 14 CO 0.33 -1.06 0.60 -3.38 -0.33 0.00 0.00 177.00 173.16 1kaq s HIS 15 N -2.96 -0.19 0.59 6.54 -3.43 -1.26 -4.81 115.29 109.78 1kaq s HIS 15 Ca 0.59 -0.17 0.29 0.00 -0.80 0.00 0.00 55.06 54.97 1kaq s HIS 15 Cb -0.14 0.52 1.31 0.00 -1.43 0.00 0.00 32.58 32.83 1kaq s HIS 15 CO 0.52 -1.02 1.68 -0.91 -2.00 0.00 0.00 174.74 173.01 1kaq h ASN 16 N 2.10 0.00 -0.58 7.38 2.35 -1.36 0.77 115.58 126.24 1kaq h ASN 16 Ca -0.26 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.48 1kaq h ASN 16 Cb 1.27 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 39.61 1kaq h ASN 16 CO 0.33 0.00 0.33 1.23 -1.65 0.00 0.00 177.43 177.66 1kaq h GLY 17 N 0.00 0.86 0.65 2.83 0.00 -1.86 0.12 103.07 105.67 1kaq h GLY 17 Ca 0.35 -0.38 -0.00 0.00 0.00 0.00 0.00 47.33 47.30 1kaq h GLY 17 CO -0.00 0.37 -0.04 0.45 0.00 0.00 0.00 176.54 177.32 1kaq h HIS 18 N 0.78 -0.09 -0.92 5.60 3.86 0.20 -2.38 115.15 122.20 1kaq h HIS 18 Ca 0.21 -0.00 0.10 0.00 -1.16 0.00 0.00 60.37 59.51 1kaq h HIS 18 Cb 0.03 0.03 -0.08 0.00 1.06 0.00 0.00 27.41 28.45 1kaq h HIS 18 CO -0.01 0.26 0.56 -0.07 0.86 0.00 0.00 177.93 179.52 1kaq h LEU 19 N -0.45 0.83 0.13 2.43 3.38 -1.31 -1.44 115.31 118.88 1kaq h LEU 19 Ca -0.01 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1kaq h LEU 19 Cb 0.39 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.02 1kaq h LEU 19 CO 0.02 0.47 -0.06 0.25 0.09 0.00 0.00 178.44 179.20 1kaq h LEU 20 N 0.93 -0.15 -0.38 1.67 5.85 -0.74 -2.18 115.31 120.31 1kaq h LEU 20 Ca 0.44 -0.29 0.05 0.00 0.84 0.00 0.00 57.88 58.91 1kaq h LEU 20 Cb 0.38 0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.40 1kaq h LEU 20 CO -0.24 0.23 0.11 -0.03 -0.34 0.00 0.00 178.44 178.17 1kaq h MET 21 N -0.56 0.25 0.16 1.25 4.05 -1.21 -1.70 114.93 117.18 1kaq h MET 21 Ca -0.02 -0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.38 1kaq h MET 21 Cb 0.44 -0.06 0.00 0.00 -0.80 0.00 0.00 31.60 31.18 1kaq h MET 21 CO 0.03 0.16 -0.08 0.00 0.23 0.00 0.00 176.91 177.26 1kaq h ALA 22 N 1.26 -0.21 -0.16 0.39 0.00 -1.32 0.92 119.26 120.15 1kaq h ALA 22 Ca 0.18 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.04 1kaq h ALA 22 Cb 0.18 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1kaq h ALA 22 CO -0.20 -0.58 0.11 -0.97 0.00 0.00 0.00 179.25 177.61 1kaq h ASN 23 N -0.30 0.03 0.31 0.00 -0.00 -1.22 0.30 115.58 114.70 1kaq h ASN 23 Ca -0.02 -0.00 -0.33 0.00 -0.00 0.00 0.00 56.30 55.95 1kaq h ASN 23 Cb 0.24 -0.01 0.01 0.00 -0.00 0.00 0.00 38.32 38.56 1kaq h ASN 23 CO 0.04 0.02 -1.58 -0.33 -0.00 0.00 0.00 177.43 175.58 1kaq h GLU 24 N 0.04 0.40 -0.41 6.67 4.39 -1.03 -3.04 114.58 121.59 1kaq h GLU 24 Ca 0.07 -0.68 -0.10 0.00 0.34 0.00 0.00 59.36 58.99 1kaq h GLU 24 Cb 0.24 0.25 -0.02 0.00 -0.10 0.00 0.00 28.75 29.13 1kaq h GLU 24 CO -0.00 1.30 -0.14 0.28 -1.16 0.00 0.00 179.01 179.29 1kaq h VAL 25 N 0.11 1.26 -0.98 3.13 2.07 -0.29 0.20 116.25 121.75 1kaq h VAL 25 Ca -0.28 -1.21 0.16 0.00 0.82 0.00 0.00 66.70 66.20 1kaq h VAL 25 Cb 2.10 1.10 -0.09 0.00 -1.52 0.00 0.00 31.29 32.88 1kaq h VAL 25 CO 0.21 0.41 0.61 0.25 0.02 0.00 0.00 177.57 179.07 1kaq h LEU 26 N 0.67 0.77 0.00 2.57 5.85 -0.43 0.13 115.31 124.88 1kaq h LEU 26 Ca 0.11 0.07 -0.08 0.00 0.84 0.00 0.00 57.88 58.82 1kaq h LEU 26 Cb 0.62 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.56 1kaq h LEU 26 CO 0.04 0.34 -0.54 0.22 -0.34 0.00 0.00 178.44 178.17 1kaq h TYR 27 N 0.79 0.00 -0.59 1.25 3.20 -1.35 -2.35 116.97 117.92 1kaq h TYR 27 Ca 0.52 0.00 0.15 0.00 3.14 0.00 0.00 58.73 62.54 1kaq h TYR 27 Cb 0.77 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 39.01 1kaq h TYR 27 CO -0.00 0.78 0.41 1.96 -1.64 0.00 0.00 178.16 179.67 1kaq h GLN 28 N -1.00 0.11 -0.56 1.82 1.08 -0.41 -1.53 115.11 114.61 1kaq h GLN 28 Ca -0.12 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.07 1kaq h GLN 28 Cb 0.82 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 28.23 1kaq h GLN 28 CO -0.07 0.07 0.00 0.00 -0.95 0.00 0.00 178.83 177.88 1kaq n ALA 29 N -2.61 2.32 -2.42 3.87 0.00 0.45 -4.97 120.51 117.16 1kaq n ALA 29 Ca 0.11 -1.20 -0.21 0.00 0.00 0.00 0.00 53.44 52.14 1kaq n ALA 29 Cb 0.58 -0.76 -0.01 0.00 0.00 0.00 0.00 19.45 19.27 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 1.27 -0.49 3.85 0.00 0.00 -0.58 -4.98 105.19 104.26 1kaq n GLY 30 Ca 0.20 -0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.91 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 -6.01 2.70 -0.21 0.99 1.43 -0.88 -4.93 118.68 111.76 1kaq s LEU 31 Ca 0.01 1.13 0.05 0.00 -1.03 0.00 0.00 54.13 54.29 1kaq s LEU 31 Cb -0.01 -3.80 -0.20 0.00 0.03 0.00 0.00 46.19 42.21 1kaq s LEU 31 CO 0.01 -1.69 -0.03 0.47 0.23 0.00 0.00 176.35 175.35 1kaq n ASP 32 N -3.23 1.48 -3.66 2.29 8.00 -0.00 -4.81 116.55 116.61 1kaq n ASP 32 Ca 0.07 -0.03 -0.14 0.00 0.71 0.00 0.00 54.79 55.40 1kaq n ASP 32 Cb 0.57 -0.12 -0.08 0.00 -0.02 0.00 0.00 41.12 41.47 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 0.74 -0.07 -1.24 -1.05 -1.21 -4.88 118.70 108.47 1kaq s GLU 33 Ca -0.26 0.80 -0.14 0.00 -0.15 0.00 0.00 54.97 55.23 1kaq s GLU 33 Cb 0.08 0.36 -0.05 0.00 -0.44 0.00 0.00 34.13 34.08 1kaq s GLU 33 CO 0.69 -0.10 0.34 0.42 0.95 0.00 0.00 175.26 177.56 1kaq s ILE 34 N 0.21 5.19 -0.26 1.83 -1.09 -0.82 -2.31 121.20 123.94 1kaq s ILE 34 Ca -0.01 0.68 -0.05 0.00 -2.23 0.00 0.00 60.65 59.04 1kaq s ILE 34 Cb -0.04 -3.65 0.00 0.00 -1.58 0.00 0.00 42.46 37.19 1kaq s ILE 34 CO 0.01 0.51 0.02 0.26 -1.23 0.00 0.00 174.94 174.52 1kaq s TRP 35 N -0.52 3.08 -0.46 3.97 0.52 0.42 -1.22 118.94 124.74 1kaq s TRP 35 Ca 0.21 -1.03 -0.26 0.00 0.02 0.00 0.00 56.10 55.04 1kaq s TRP 35 Cb -0.15 -2.18 0.03 0.00 -1.15 0.00 0.00 33.47 30.02 1kaq s TRP 35 CO 0.09 -0.58 0.94 -0.06 0.02 0.00 0.00 176.95 177.36 1kaq s PHE 36 N 1.47 2.92 -0.34 -1.98 0.40 0.48 -0.44 117.98 120.49 1kaq s PHE 36 Ca 0.03 0.43 -0.05 0.00 -0.60 0.00 0.00 56.93 56.74 1kaq s PHE 36 Cb -0.16 -3.99 0.05 0.00 0.51 0.00 0.00 43.02 39.43 1kaq s PHE 36 CO -0.00 -1.10 0.10 1.41 0.70 0.00 0.00 175.22 176.34 1kaq s MET 37 N 3.79 2.52 0.17 0.44 1.75 -1.17 -1.53 119.30 125.27 1kaq s MET 37 Ca 0.38 -1.29 -0.29 0.00 -1.25 0.00 0.00 55.69 53.25 1kaq s MET 37 Cb -0.10 -3.44 -0.08 0.00 2.84 0.00 0.00 34.83 34.06 1kaq s MET 37 CO 0.26 -0.72 0.90 -2.14 -0.65 0.00 0.00 175.02 172.68 1kaq s PRO 38 N 1.34 4.73 0.19 4.11 0.02 -1.25 -1.63 135.00 142.52 1kaq s PRO 38 Ca -0.01 1.39 -0.30 0.00 0.02 0.00 0.00 61.00 62.10 1kaq s PRO 38 Cb -0.20 -3.31 -0.08 0.00 0.02 0.00 0.00 34.50 30.93 1kaq s PRO 38 CO 0.01 0.41 1.01 -0.80 -0.33 0.00 0.00 177.00 177.31 1kaq s ASN 39 N -0.71 7.45 0.15 2.53 0.01 -1.18 -4.41 114.94 118.77 1kaq s ASN 39 Ca 0.42 1.99 -0.11 0.00 -0.71 0.00 0.00 52.86 54.44 1kaq s ASN 39 Cb -0.24 -2.60 0.01 0.00 0.41 0.00 0.00 41.25 38.82 1kaq s ASN 39 CO 0.30 -0.05 1.56 -0.61 -1.51 0.00 0.00 177.10 176.78 1kaq h GLN 40 N 4.77 0.94 -1.66 -0.60 5.75 -1.91 -3.42 115.11 118.99 1kaq h GLN 40 Ca -0.44 -0.37 0.01 0.00 -0.15 0.00 0.00 58.65 57.69 1kaq h GLN 40 Cb 1.21 -0.05 -0.24 0.00 1.07 0.00 0.00 27.48 29.47 1kaq h GLN 40 CO 0.70 1.03 -0.30 -1.50 -2.65 0.00 0.00 178.83 176.11 1kaq s ILE 41 N -4.78 -0.86 0.06 2.39 2.07 -1.26 -4.85 121.20 113.97 1kaq s ILE 41 Ca -0.12 0.01 -0.38 0.00 -1.41 0.00 0.00 60.65 58.75 1kaq s ILE 41 Cb 0.12 -0.91 -0.18 0.00 0.13 0.00 0.00 42.46 41.62 1kaq s ILE 41 CO 0.85 -0.02 1.26 -2.65 -1.91 0.00 0.00 174.94 172.47 1kaq n PRO 42 N 5.41 0.78 0.00 3.50 -0.02 -1.26 -1.57 135.00 141.84 1kaq n PRO 42 Ca -0.05 0.28 0.12 0.00 -2.02 0.00 0.00 63.50 61.83 1kaq n PRO 42 Cb 0.50 -1.88 0.62 0.00 -0.02 0.00 0.00 33.50 32.72 1kaq n PRO 42 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 1kaq n PRO 43 N 2.21 0.34 -3.29 0.52 -0.04 -1.26 -4.26 135.00 129.22 1kaq n PRO 43 Ca 0.19 0.05 -0.25 0.00 -0.04 0.00 0.00 63.50 63.45 1kaq n PRO 43 Cb 0.15 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.03 1kaq n PRO 43 CO 0.00 0.00 0.00 -2.39 -0.04 0.00 0.00 175.50 173.07 1kaq n HIS 44 N -1.29 -0.91 0.00 0.54 1.44 -1.26 -4.84 115.22 108.90 1kaq n HIS 44 Ca 0.12 -3.29 0.00 0.00 -2.01 0.00 0.00 57.72 52.54 1kaq n HIS 44 Cb 0.20 0.14 0.00 0.00 0.12 0.00 0.00 29.99 30.45 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 2.37 0.00 0.00 -1.40 2.85 -1.26 -4.99 118.16 115.74 1kaq n LYS 45 Ca 0.26 0.00 0.07 0.00 -1.05 0.00 0.00 58.31 57.59 1kaq n LYS 45 Cb 0.50 0.00 0.03 0.00 -0.65 0.00 0.00 35.03 34.92 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 0.00 1.30 -2.95 -1.58 6.02 -1.26 -4.04 117.38 114.87 1kaq n GLN 46 Ca 0.00 -1.09 -0.31 0.00 -0.01 0.00 0.00 57.00 55.60 1kaq n GLN 46 Cb 0.00 -1.23 -0.03 0.00 1.02 0.00 0.00 30.24 30.00 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 0.40 5.12 -3.71 1.08 3.02 -1.26 -4.81 115.26 115.10 1kaq n ASN 47 Ca 0.07 -3.64 -0.13 0.00 -0.03 0.00 0.00 54.58 50.85 1kaq n ASN 47 Cb 0.32 -0.75 -0.09 0.00 -0.61 0.00 0.00 39.78 38.65 1kaq n ASN 47 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 1kaq s GLU 48 N -3.48 0.54 0.00 3.52 2.02 -1.26 -5.07 118.70 114.97 1kaq s GLU 48 Ca 0.45 0.66 0.06 0.00 0.02 0.00 0.00 54.97 56.15 1kaq s GLU 48 Cb 0.23 0.25 0.33 0.00 0.10 0.00 0.00 34.13 35.05 1kaq s GLU 48 CO -0.10 -0.07 0.72 -0.40 0.02 0.00 0.00 175.26 175.43 1kaq n ASP 49 N 2.88 0.00 0.00 -0.19 5.75 -1.26 -4.99 116.55 118.75 1kaq n ASP 49 Ca -0.14 -0.35 0.00 0.00 -0.01 0.00 0.00 54.79 54.30 1kaq n ASP 49 Cb 0.57 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.66 1kaq n ASP 49 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1kaq n TYR 50 N -0.84 0.00 -3.07 2.11 4.11 -1.26 -4.83 117.16 113.39 1kaq n TYR 50 Ca 0.04 0.00 -0.39 0.00 -0.00 0.00 0.00 57.90 57.55 1kaq n TYR 50 Cb 0.02 0.00 -0.06 0.00 -0.00 0.00 0.00 39.34 39.30 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 0.00 4.49 0.00 -3.48 -4.23 -1.26 -4.88 115.64 106.28 1kaq s THR 51 Ca 0.00 1.56 0.00 0.00 -1.18 0.00 0.00 61.69 62.07 1kaq s THR 51 Cb 0.00 -4.07 0.00 0.00 1.34 0.00 0.00 72.50 69.77 1kaq s THR 51 CO 0.00 0.53 0.02 0.47 -0.54 0.00 0.00 174.62 175.10 1kaq n ASP 52 N 1.69 0.00 0.00 3.99 8.00 -1.26 -4.73 116.55 124.24 1kaq n ASP 52 Ca -0.07 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.43 1kaq n ASP 52 Cb 0.49 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.59 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 -0.15 0.00 -0.35 -2.24 2.88 -1.26 -4.60 113.62 107.90 1kaq n SER 53 Ca 0.00 0.00 0.15 0.00 -1.33 0.00 0.00 58.87 57.69 1kaq n SER 53 Cb 0.02 0.00 0.35 0.00 -0.75 0.00 0.00 64.21 63.83 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 1.02 -0.07 0.66 3.57 -1.97 0.30 116.94 120.45 1kaq h PHE 54 Ca 0.00 0.04 -0.23 0.00 3.53 0.00 0.00 57.97 61.31 1kaq h PHE 54 Cb 0.00 -0.30 0.01 0.00 2.79 0.00 0.00 35.95 38.46 1kaq h PHE 54 CO 0.00 0.14 -0.85 0.45 -2.23 0.00 0.00 178.31 175.82 1kaq h HIS 55 N 0.66 1.00 -0.91 0.41 3.86 -1.90 -1.49 115.15 116.77 1kaq h HIS 55 Ca 0.61 -0.49 0.06 0.00 -1.16 0.00 0.00 60.37 59.39 1kaq h HIS 55 Cb 1.07 -0.13 -0.06 0.00 1.06 0.00 0.00 27.41 29.34 1kaq h HIS 55 CO -0.01 1.32 0.58 0.00 0.86 0.00 0.00 177.93 180.68 1kaq h ARG 56 N 0.39 1.03 0.00 2.45 3.08 -1.24 0.44 114.38 120.54 1kaq h ARG 56 Ca -0.09 -0.06 -0.12 0.00 0.07 0.00 0.00 59.98 59.78 1kaq h ARG 56 Cb 1.50 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 31.30 1kaq h ARG 56 CO 0.17 0.68 -0.58 0.28 -1.07 0.00 0.00 179.97 179.45 1kaq h VAL 57 N 1.06 1.37 -0.09 2.04 2.07 -0.43 0.08 116.25 122.36 1kaq h VAL 57 Ca 0.39 -2.02 -0.13 0.00 0.82 0.00 0.00 66.70 65.76 1kaq h VAL 57 Cb 0.14 2.10 0.01 0.00 -1.52 0.00 0.00 31.29 32.02 1kaq h VAL 57 CO -0.16 0.57 -0.45 -0.33 0.02 0.00 0.00 177.57 177.22 1kaq h GLU 58 N 0.00 0.46 0.00 1.57 4.39 -0.02 -1.33 114.58 119.65 1kaq h GLU 58 Ca -0.01 -0.37 -0.05 0.00 0.34 0.00 0.00 59.36 59.27 1kaq h GLU 58 Cb 1.06 0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.78 1kaq h GLU 58 CO 0.08 1.01 -0.26 0.52 -1.16 0.00 0.00 179.01 179.20 1kaq h MET 59 N 0.02 0.00 -0.05 2.33 2.86 -0.15 -2.80 114.93 117.14 1kaq h MET 59 Ca -0.03 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.58 1kaq h MET 59 Cb 1.10 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.76 1kaq h MET 59 CO 0.09 0.26 -0.10 1.25 1.06 0.00 0.00 176.91 179.47 1kaq h LEU 60 N 0.00 0.17 -1.40 1.22 6.46 -0.79 -2.56 115.31 118.40 1kaq h LEU 60 Ca -0.00 -0.58 0.12 0.00 -0.12 0.00 0.00 57.88 57.29 1kaq h LEU 60 Cb 0.52 -0.05 -0.06 0.00 -0.73 0.00 0.00 40.66 40.35 1kaq h LEU 60 CO 0.03 0.72 0.52 0.11 -0.62 0.00 0.00 178.44 179.20 1kaq h LYS 61 N -0.37 0.62 0.28 1.25 1.57 -1.14 -2.55 116.57 116.22 1kaq h LYS 61 Ca 0.00 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1kaq h LYS 61 Cb 0.69 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1kaq h LYS 61 CO 0.02 0.41 -0.13 -0.07 -0.57 0.00 0.00 179.45 179.11 1kaq h LEU 62 N 0.63 -0.32 -2.72 2.94 3.38 -1.44 -2.11 115.31 115.68 1kaq h LEU 62 Ca 0.38 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.13 1kaq h LEU 62 Cb 0.59 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.42 1kaq h LEU 62 CO -0.14 0.11 0.07 0.00 0.09 0.00 0.00 178.44 178.56 1kaq h ALA 63 N -0.32 1.18 -0.04 1.53 0.00 -1.27 -3.03 119.26 117.31 1kaq h ALA 63 Ca -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1kaq h ALA 63 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1kaq h ALA 63 CO 0.06 -0.07 0.00 0.44 0.00 0.00 0.00 179.25 179.68 1kaq n ILE 64 N -3.21 1.36 -0.14 0.00 -5.35 -0.98 -4.69 119.36 106.35 1kaq n ILE 64 Ca -0.03 -1.46 -0.11 0.00 -0.27 0.00 0.00 62.75 60.88 1kaq n ILE 64 Cb 0.14 0.22 -0.01 0.00 -1.74 0.00 0.00 39.64 38.24 1kaq n ILE 64 CO 0.00 0.00 0.00 0.06 -1.76 0.00 0.00 176.55 174.85 1kaq h GLN 65 N 0.27 0.81 0.00 6.28 3.07 -1.25 -3.25 115.11 121.03 1kaq h GLN 65 Ca 0.00 -0.31 0.00 0.00 0.09 0.00 0.00 58.65 58.43 1kaq h GLN 65 Cb 0.73 -0.05 0.00 0.00 0.08 0.00 0.00 27.48 28.25 1kaq h GLN 65 CO 0.01 0.93 0.00 0.66 0.09 0.00 0.00 178.83 180.52 1kaq h SER 66 N 0.63 0.00 -3.60 0.06 4.64 -1.83 -3.41 113.55 110.03 1kaq h SER 66 Ca 0.11 0.00 -0.70 0.00 -0.47 0.00 0.00 61.79 60.73 1kaq h SER 66 Cb 0.63 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 62.48 1kaq h SER 66 CO 0.04 0.00 -0.53 0.21 -0.87 0.00 0.00 176.83 175.68 1kaq s ASN 67 N -4.73 5.67 0.50 4.97 3.04 -1.23 -4.96 114.94 118.20 1kaq s ASN 67 Ca -0.00 -0.88 0.24 0.00 0.04 0.00 0.00 52.86 52.26 1kaq s ASN 67 Cb 0.09 -2.01 1.32 0.00 -1.54 0.00 0.00 41.25 39.11 1kaq s ASN 67 CO 0.38 -0.33 1.96 -0.65 -3.04 0.00 0.00 177.10 175.42 1kaq h PRO 68 N 8.41 0.11 -0.01 0.43 0.11 -1.88 -0.03 132.00 139.14 1kaq h PRO 68 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1kaq h PRO 68 Cb 1.11 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.20 1kaq h PRO 68 CO 0.65 0.07 -0.10 0.43 -0.21 0.00 0.00 178.00 178.85 1kaq n SER 69 N -4.39 0.82 -4.84 -2.05 7.64 -1.26 -4.83 113.62 104.71 1kaq n SER 69 Ca 0.13 -0.96 -0.37 0.00 1.01 0.00 0.00 58.87 58.68 1kaq n SER 69 Cb 0.65 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.79 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 -2.29 3.57 -0.01 1.43 2.99 -0.03 -1.95 117.98 121.70 1kaq s PHE 70 Ca 0.33 0.54 0.01 0.00 0.00 0.00 0.00 56.93 57.81 1kaq s PHE 70 Cb 0.20 -2.03 0.00 0.00 0.00 0.00 0.00 43.02 41.20 1kaq s PHE 70 CO 0.43 0.64 -0.02 0.15 -0.00 0.00 0.00 175.22 176.42 1kaq s LYS 71 N -0.74 0.20 0.42 0.44 1.02 -0.36 -4.92 119.74 115.80 1kaq s LYS 71 Ca 0.15 -0.06 -0.22 0.00 0.02 0.00 0.00 55.97 55.86 1kaq s LYS 71 Cb -0.12 -0.22 -0.10 0.00 -0.52 0.00 0.00 37.83 36.87 1kaq s LYS 71 CO 0.04 0.03 0.97 -1.17 -0.92 0.00 0.00 175.35 174.30 1kaq s LEU 72 N 0.09 3.99 -0.25 3.17 0.20 -1.26 -0.38 118.68 124.24 1kaq s LEU 72 Ca -0.01 1.78 -0.04 0.00 0.69 0.00 0.00 54.13 56.55 1kaq s LEU 72 Cb -0.03 -4.44 0.09 0.00 -0.43 0.00 0.00 46.19 41.38 1kaq s LEU 72 CO -0.00 -0.41 0.13 -0.70 -0.29 0.00 0.00 176.35 175.08 1kaq s GLU 73 N -2.98 0.16 -0.29 1.98 2.56 -0.58 -4.83 118.70 114.72 1kaq s GLU 73 Ca 0.61 -0.33 0.06 0.00 0.00 0.00 0.00 54.97 55.31 1kaq s GLU 73 Cb -0.13 -1.33 0.57 0.00 2.00 0.00 0.00 34.13 35.24 1kaq s GLU 73 CO 0.17 -0.90 1.63 1.28 -0.56 0.00 0.00 175.26 176.88 1kaq n LEU 74 N 5.27 5.47 -0.33 2.70 4.77 -1.26 -3.75 117.00 129.87 1kaq n LEU 74 Ca -0.06 -2.86 0.08 0.00 -0.03 0.00 0.00 56.01 53.13 1kaq n LEU 74 Cb 0.45 -0.72 0.27 0.00 -2.33 0.00 0.00 43.42 41.09 1kaq n LEU 74 CO 0.06 0.78 1.24 1.62 -1.33 0.00 0.00 177.39 179.76 1kaq h VAL 75 N 1.66 0.93 0.00 4.08 3.04 -1.95 -0.07 116.25 123.94 1kaq h VAL 75 Ca 0.31 -0.32 0.00 0.00 -1.01 0.00 0.00 66.70 65.68 1kaq h VAL 75 Cb 2.16 -0.08 0.00 0.00 -2.01 0.00 0.00 31.29 31.36 1kaq h VAL 75 CO 0.69 0.17 0.00 -0.33 -1.01 0.00 0.00 177.57 177.09 1kaq h GLU 76 N 0.94 0.00 -0.00 4.17 5.08 -1.79 -2.55 114.58 120.43 1kaq h GLU 76 Ca 0.46 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.82 1kaq h GLU 76 Cb 0.48 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1kaq h GLU 76 CO -0.22 0.00 -0.01 -1.33 -1.00 0.00 0.00 179.01 176.44 1kaq n MET 77 N -2.68 0.31 0.17 2.33 2.81 -0.05 -3.74 117.12 116.27 1kaq n MET 77 Ca 0.03 -0.01 0.13 0.00 -1.81 0.00 0.00 57.70 56.04 1kaq n MET 77 Cb 0.37 -1.50 0.44 0.00 -0.71 0.00 0.00 33.22 31.82 1kaq n MET 77 CO 0.00 0.00 0.00 1.49 1.51 0.00 0.00 175.97 178.97 1kaq h GLU 78 N 0.02 0.00 -2.62 0.03 4.81 -1.31 -3.45 114.58 112.07 1kaq h GLU 78 Ca 0.00 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.12 1kaq h GLU 78 Cb 0.35 0.00 -0.25 0.00 0.63 0.00 0.00 28.75 29.48 1kaq h GLU 78 CO 0.00 0.00 -0.25 -0.98 -0.73 0.00 0.00 179.01 177.05 1kaq s ARG 79 N -3.30 0.44 0.00 1.92 3.03 -1.25 -5.15 118.95 114.65 1kaq s ARG 79 Ca 0.06 0.76 0.00 0.00 2.03 0.00 0.00 55.73 58.59 1kaq s ARG 79 Cb 0.09 0.06 0.00 0.00 -1.03 0.00 0.00 34.95 34.07 1kaq s ARG 79 CO 0.54 -0.13 0.00 -0.85 -1.13 0.00 0.00 175.30 173.73 1kaq n GLU 80 N 3.88 0.30 -1.02 3.89 0.00 -1.26 -4.93 120.64 121.50 1kaq n GLU 80 Ca -0.20 0.00 0.03 0.00 0.00 0.00 0.00 57.16 56.99 1kaq n GLU 80 Cb 0.56 0.00 -0.02 0.00 0.00 0.00 0.00 31.44 31.98 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 0.00 -3.51 3.67 -1.84 0.00 -1.26 -4.85 105.19 97.40 1kaq n GLY 81 Ca 0.00 -1.05 -0.60 0.00 0.00 0.00 0.00 46.02 44.37 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 -2.59 0.76 -1.98 1.61 -0.02 -1.26 -4.65 135.00 126.86 1kaq n PRO 82 Ca -0.02 0.27 -0.27 0.00 -2.02 0.00 0.00 63.50 61.46 1kaq n PRO 82 Cb 0.36 -1.93 -0.05 0.00 -0.02 0.00 0.00 33.50 31.86 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 3.88 5.00 -0.21 2.55 0.01 -0.61 -4.88 113.70 119.44 1kaq s SER 83 Ca 1.03 -0.42 -0.19 0.00 1.31 0.00 0.00 55.95 57.68 1kaq s SER 83 Cb -1.20 -2.55 -0.03 0.00 0.21 0.00 0.00 66.02 62.45 1kaq s SER 83 CO 0.69 -2.83 0.55 -0.31 0.41 0.00 0.00 173.24 171.75 1kaq s TYR 84 N 10.55 3.35 0.41 2.43 1.51 -1.26 -4.11 117.35 130.23 1kaq s TYR 84 Ca 0.73 0.79 0.16 0.00 -1.01 0.00 0.00 57.07 57.74 1kaq s TYR 84 Cb -0.08 -2.72 1.05 0.00 -0.11 0.00 0.00 41.96 40.09 1kaq s TYR 84 CO 0.04 -0.16 1.86 1.15 -1.11 0.00 0.00 175.55 177.33 1kaq h THR 85 N 5.20 0.71 0.30 -0.71 2.02 -1.92 -0.94 112.91 117.57 1kaq h THR 85 Ca -0.32 -0.15 -0.01 0.00 0.77 0.00 0.00 66.41 66.70 1kaq h THR 85 Cb 1.15 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 67.79 1kaq h THR 85 CO 0.75 0.08 -0.17 0.15 0.37 0.00 0.00 175.52 176.70 1kaq h PHE 86 N 0.44 -0.43 -0.89 3.16 3.57 -1.92 0.36 116.94 121.22 1kaq h PHE 86 Ca 0.46 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 62.05 1kaq h PHE 86 Cb 1.07 0.15 -0.08 0.00 2.79 0.00 0.00 35.95 39.88 1kaq h PHE 86 CO -0.00 -0.26 0.53 -0.44 -2.23 0.00 0.00 178.31 175.90 1kaq h ASP 87 N -0.44 0.76 0.13 0.41 3.45 -1.58 -0.63 116.42 118.53 1kaq h ASP 87 Ca -0.04 0.05 -0.01 0.00 0.43 0.00 0.00 57.03 57.47 1kaq h ASP 87 Cb 0.35 -0.10 0.00 0.00 -0.56 0.00 0.00 39.33 39.02 1kaq h ASP 87 CO 0.05 0.42 -0.06 0.74 -1.57 0.00 0.00 179.24 178.82 1kaq h THR 88 N 0.86 0.98 -0.95 0.35 2.02 -0.97 -2.86 112.91 112.35 1kaq h THR 88 Ca 0.44 -1.16 0.14 0.00 0.77 0.00 0.00 66.41 66.60 1kaq h THR 88 Cb 0.41 1.63 -0.08 0.00 -1.74 0.00 0.00 68.15 68.37 1kaq h THR 88 CO -0.26 0.25 0.60 0.58 0.37 0.00 0.00 175.52 177.06 1kaq h VAL 89 N -0.79 0.84 0.00 3.16 2.07 -0.14 0.22 116.25 121.60 1kaq h VAL 89 Ca -0.02 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.22 1kaq h VAL 89 Cb 0.54 -0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.27 1kaq h VAL 89 CO 0.03 0.15 0.00 -1.20 0.02 0.00 0.00 177.57 176.57 1kaq n SER 90 N -4.61 0.00 -0.32 0.57 7.64 -0.26 0.07 113.62 116.71 1kaq n SER 90 Ca 0.19 0.68 0.02 0.00 1.01 0.00 0.00 58.87 60.76 1kaq n SER 90 Cb 0.45 -0.18 0.07 0.00 -1.01 0.00 0.00 64.21 63.55 1kaq n SER 90 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1kaq n LEU 91 N -1.27 -0.46 -0.29 -3.43 7.94 -0.92 0.42 117.00 119.00 1kaq n LEU 91 Ca 0.00 1.49 0.04 0.00 -1.11 0.00 0.00 56.01 56.43 1kaq n LEU 91 Cb 0.00 -0.39 0.25 0.00 0.53 0.00 0.00 43.42 43.81 1kaq n LEU 91 CO 0.00 -1.38 1.25 -0.07 -1.11 0.00 0.00 177.39 176.08 1kaq h LEU 92 N 0.00 0.89 -2.13 -1.96 3.38 -0.17 0.66 115.31 115.98 1kaq h LEU 92 Ca 0.35 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.31 1kaq h LEU 92 Cb 0.56 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 1kaq h LEU 92 CO -0.87 0.58 -0.06 0.11 0.09 0.00 0.00 178.44 178.29 1kaq h LYS 93 N 1.01 0.00 0.01 1.13 1.57 0.40 -2.42 116.57 118.28 1kaq h LYS 93 Ca 0.38 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.14 1kaq h LYS 93 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.50 1kaq h LYS 93 CO -0.14 0.06 -0.08 0.37 -0.57 0.00 0.00 179.45 179.08 1kaq h GLN 94 N 0.00 0.03 -0.44 3.15 4.15 -0.54 -3.25 115.11 118.21 1kaq h GLN 94 Ca -0.00 -0.05 -0.03 0.00 0.77 0.00 0.00 58.65 59.34 1kaq h GLN 94 Cb 0.27 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.96 1kaq h GLN 94 CO 0.01 1.02 0.16 0.00 -1.93 0.00 0.00 178.83 178.09 1kaq h ARG 95 N -0.93 0.63 -2.85 1.69 3.08 -1.21 -3.32 114.38 111.48 1kaq h ARG 95 Ca -0.01 -0.09 -0.61 0.00 0.07 0.00 0.00 59.98 59.34 1kaq h ARG 95 Cb 1.06 -0.11 -0.41 0.00 0.08 0.00 0.00 29.97 30.59 1kaq h ARG 95 CO 0.02 0.53 -0.70 0.71 -1.07 0.00 0.00 179.97 179.45 1kaq s TYR 96 N -5.27 2.77 -0.77 3.04 1.51 -0.93 -4.92 117.35 112.79 1kaq s TYR 96 Ca -0.08 -3.02 0.26 0.00 -1.01 0.00 0.00 57.07 53.22 1kaq s TYR 96 Cb 0.16 -2.12 0.92 0.00 -0.11 0.00 0.00 41.96 40.81 1kaq s TYR 96 CO 0.76 -0.63 1.78 -2.30 -1.11 0.00 0.00 175.55 174.05 1kaq n PRO 97 N 2.23 0.18 -0.02 -1.71 -0.02 -1.23 -3.66 135.00 130.78 1kaq n PRO 97 Ca 0.23 0.20 0.09 0.00 -2.02 0.00 0.00 63.50 62.01 1kaq n PRO 97 Cb 0.39 -1.73 0.09 0.00 -0.02 0.00 0.00 33.50 32.23 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 -2.05 2.59 -4.59 2.55 4.13 -1.26 -4.95 115.26 111.68 1kaq n ASN 98 Ca 0.05 -1.78 -0.34 0.00 1.68 0.00 0.00 54.58 54.19 1kaq n ASN 98 Cb 0.37 -0.03 -0.11 0.00 -1.54 0.00 0.00 39.78 38.47 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 -1.48 4.75 -0.16 6.41 1.01 -1.24 -4.19 116.67 121.76 1kaq s ASP 99 Ca 0.23 -0.00 -0.28 0.00 0.71 0.00 0.00 52.55 53.20 1kaq s ASP 99 Cb 0.16 -1.26 -0.01 0.00 1.01 0.00 0.00 42.92 42.82 1kaq s ASP 99 CO 0.23 0.35 0.96 -1.58 0.21 0.00 0.00 175.17 175.34 1kaq s GLN 100 N -0.74 4.34 -0.15 8.23 0.74 -0.45 -4.92 119.66 126.70 1kaq s GLN 100 Ca 0.11 1.26 -0.04 0.00 0.05 0.00 0.00 55.36 56.74 1kaq s GLN 100 Cb -0.11 -3.58 -0.03 0.00 1.10 0.00 0.00 33.01 30.39 1kaq s GLN 100 CO 0.02 -0.40 -0.03 -0.51 -0.55 0.00 0.00 175.29 173.82 1kaq s LEU 101 N 2.37 3.32 -0.01 3.68 1.43 -1.26 0.56 118.68 128.77 1kaq s LEU 101 Ca 0.44 -0.09 0.06 0.00 -1.03 0.00 0.00 54.13 53.50 1kaq s LEU 101 Cb -0.17 -1.80 -0.01 0.00 0.03 0.00 0.00 46.19 44.24 1kaq s LEU 101 CO 0.13 0.19 -0.18 -0.36 0.23 0.00 0.00 176.35 176.35 1kaq s PHE 102 N 0.26 1.64 0.33 0.29 0.40 0.11 -4.12 117.98 116.90 1kaq s PHE 102 Ca -0.02 -0.31 0.02 0.00 -0.60 0.00 0.00 56.93 56.01 1kaq s PHE 102 Cb -0.14 -1.06 -0.03 0.00 0.51 0.00 0.00 43.02 42.31 1kaq s PHE 102 CO 0.03 -0.03 0.51 0.12 0.70 0.00 0.00 175.22 176.55 1kaq s PHE 103 N -0.43 3.44 -0.02 0.36 5.36 -0.35 0.20 117.98 126.54 1kaq s PHE 103 Ca 0.07 0.22 0.00 0.00 -0.96 0.00 0.00 56.93 56.27 1kaq s PHE 103 Cb -0.07 -1.87 0.02 0.00 -0.34 0.00 0.00 43.02 40.77 1kaq s PHE 103 CO -0.01 0.14 0.00 0.42 -1.46 0.00 0.00 175.22 174.32 1kaq s ILE 104 N -2.26 0.12 0.05 3.12 1.01 0.37 -1.41 121.20 122.20 1kaq s ILE 104 Ca 0.40 0.09 0.01 0.00 0.00 0.00 0.00 60.65 61.15 1kaq s ILE 104 Cb -0.09 -0.21 -0.03 0.00 0.01 0.00 0.00 42.46 42.14 1kaq s ILE 104 CO 0.34 0.12 -0.06 0.27 0.00 0.00 0.00 174.94 175.61 1kaq s ILE 105 N 0.88 0.41 0.58 2.92 -4.36 -0.86 -4.40 121.20 116.37 1kaq s ILE 105 Ca -0.08 -1.25 0.03 0.00 -0.26 0.00 0.00 60.65 59.09 1kaq s ILE 105 Cb -0.12 -0.78 0.06 0.00 1.25 0.00 0.00 42.46 42.88 1kaq s ILE 105 CO -0.02 -0.56 0.80 -0.83 0.24 0.00 0.00 174.94 174.57 1kaq s GLY 106 N -1.92 1.82 0.40 6.27 0.00 -1.26 -2.78 107.32 109.84 1kaq s GLY 106 Ca -0.06 -1.62 0.22 0.00 0.00 0.00 0.00 44.72 43.26 1kaq s GLY 106 CO -0.02 -1.25 1.67 0.00 0.00 0.00 0.00 173.10 173.50 1kaq h ALA 107 N 0.03 2.35 0.10 3.20 0.00 -1.85 -1.80 119.26 121.29 1kaq h ALA 107 Ca -0.38 0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.67 1kaq h ALA 107 Cb 1.29 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 19.20 1kaq h ALA 107 CO 0.46 -0.94 -0.38 0.22 0.00 0.00 0.00 179.25 178.61 1kaq h ASP 108 N 0.22 -1.14 0.22 0.00 3.58 -1.91 -2.86 116.42 114.54 1kaq h ASP 108 Ca 0.75 0.12 -0.06 0.00 0.42 0.00 0.00 57.03 58.26 1kaq h ASP 108 Cb 2.04 0.42 -0.01 0.00 1.72 0.00 0.00 39.33 43.50 1kaq h ASP 108 CO -0.47 -0.40 -0.25 0.24 -2.88 0.00 0.00 179.24 175.47 1kaq h MET 109 N -0.55 0.06 -0.89 0.28 2.86 -1.71 -2.77 114.93 112.21 1kaq h MET 109 Ca -0.01 -0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.68 1kaq h MET 109 Cb 0.55 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 32.15 1kaq h MET 109 CO -0.20 0.31 0.58 0.82 1.06 0.00 0.00 176.91 179.48 1kaq h ILE 110 N 0.05 1.08 0.00 -1.22 2.04 -1.25 0.41 117.51 118.62 1kaq h ILE 110 Ca 0.01 -0.35 -0.02 0.00 1.00 0.00 0.00 64.86 65.50 1kaq h ILE 110 Cb 0.48 -0.04 -0.00 0.00 -0.74 0.00 0.00 36.82 36.52 1kaq h ILE 110 CO 0.03 0.19 -0.07 -0.33 0.00 0.00 0.00 178.15 177.97 1kaq h GLU 111 N 1.03 0.00 0.00 2.37 5.08 -1.29 -2.95 114.58 118.83 1kaq h GLU 111 Ca 0.38 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 1kaq h GLU 111 Cb 0.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.42 1kaq h GLU 111 CO -0.14 0.07 -0.63 0.98 -1.00 0.00 0.00 179.01 178.30 1kaq n TYR 112 N -3.23 0.00 -0.36 4.33 4.19 0.13 -4.52 117.16 117.71 1kaq n TYR 112 Ca 0.00 0.00 0.05 0.00 3.31 0.00 0.00 57.90 61.26 1kaq n TYR 112 Cb 0.32 -0.18 0.13 0.00 0.49 0.00 0.00 39.34 40.09 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 -1.50 -0.39 -0.01 2.98 4.32 -0.31 -1.90 117.00 120.18 1kaq n LEU 113 Ca 0.05 1.70 -0.08 0.00 -0.02 0.00 0.00 56.01 57.66 1kaq n LEU 113 Cb 0.33 -0.50 -0.05 0.00 -1.62 0.00 0.00 43.42 41.58 1kaq n LEU 113 CO 0.37 -1.62 0.50 1.55 -1.22 0.00 0.00 177.39 176.98 1kaq h PRO 114 N 0.00 -0.28 -6.12 3.23 0.13 -1.85 -3.21 132.00 123.91 1kaq h PRO 114 Ca 0.46 0.02 -0.51 0.00 -0.87 0.00 0.00 66.00 65.09 1kaq h PRO 114 Cb 0.70 0.06 -0.05 0.00 0.13 0.00 0.00 31.00 31.85 1kaq h PRO 114 CO -1.01 -0.19 1.25 0.15 -0.23 0.00 0.00 178.00 177.98 1kaq s LYS 115 N -4.40 2.83 0.00 0.86 1.02 -0.80 -4.78 119.74 114.47 1kaq s LYS 115 Ca -0.08 0.34 0.00 0.00 0.02 0.00 0.00 55.97 56.25 1kaq s LYS 115 Cb 0.04 -4.31 0.00 0.00 -0.52 0.00 0.00 37.83 33.04 1kaq s LYS 115 CO 0.32 -2.52 0.00 1.87 -0.92 0.00 0.00 175.35 174.10 1kaq n TRP 116 N 11.56 0.00 -1.52 3.18 -0.00 -1.21 -4.90 117.44 124.55 1kaq n TRP 116 Ca 0.15 0.00 -0.51 0.00 -0.00 0.00 0.00 57.50 57.14 1kaq n TRP 116 Cb 0.51 0.00 -0.07 0.00 -0.00 0.00 0.00 31.31 31.75 1kaq n TRP 116 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 177.69 178.67 1kaq n TYR 117 N 0.00 1.78 -3.21 5.87 9.36 -1.26 -3.05 117.16 126.66 1kaq n TYR 117 Ca 0.00 0.25 -0.22 0.00 3.32 0.00 0.00 57.90 61.25 1kaq n TYR 117 Cb 0.00 -2.55 0.05 0.00 -0.63 0.00 0.00 39.34 36.21 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 7.65 -5.84 -0.16 2.98 5.02 -1.26 -4.52 118.16 122.03 1kaq n LYS 118 Ca 0.36 0.82 -0.02 0.00 -2.02 0.00 0.00 58.31 57.45 1kaq n LYS 118 Cb 0.24 -5.62 0.06 0.00 -0.02 0.00 0.00 35.03 29.69 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 -1.84 -0.16 -1.74 -0.35 5.85 -1.87 -1.23 115.31 113.98 1kaq h LEU 119 Ca -0.51 0.11 0.16 0.00 0.84 0.00 0.00 57.88 58.48 1kaq h LEU 119 Cb 1.34 0.19 -0.04 0.00 0.37 0.00 0.00 40.66 42.52 1kaq h LEU 119 CO 0.53 -0.05 0.47 0.44 -0.34 0.00 0.00 178.44 179.49 1kaq h ASP 120 N 0.14 0.24 0.33 1.25 3.32 -1.91 0.40 116.42 120.19 1kaq h ASP 120 Ca 0.25 0.01 -0.33 0.00 0.02 0.00 0.00 57.03 56.99 1kaq h ASP 120 Cb 0.38 -0.03 0.01 0.00 0.22 0.00 0.00 39.33 39.90 1kaq h ASP 120 CO -0.40 0.12 -1.60 -0.33 -1.72 0.00 0.00 179.24 175.32 1kaq h GLU 121 N 0.26 0.35 -0.07 3.56 3.07 -1.73 -3.33 114.58 116.70 1kaq h GLU 121 Ca 0.33 -0.61 -0.01 0.00 -0.50 0.00 0.00 59.36 58.58 1kaq h GLU 121 Cb 0.95 0.23 -0.00 0.00 -0.84 0.00 0.00 28.75 29.08 1kaq h GLU 121 CO -0.08 1.25 0.01 1.25 -1.40 0.00 0.00 179.01 180.05 1kaq h LEU 122 N 0.10 0.10 -1.94 1.33 5.85 -0.13 -2.54 115.31 118.08 1kaq h LEU 122 Ca -0.28 -0.25 0.07 0.00 0.84 0.00 0.00 57.88 58.27 1kaq h LEU 122 Cb 2.07 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 43.07 1kaq h LEU 122 CO 0.19 0.32 0.42 -0.07 -0.34 0.00 0.00 178.44 178.96 1kaq h LEU 123 N -0.12 0.00 0.04 2.25 3.38 -0.40 1.45 115.31 121.91 1kaq h LEU 123 Ca 0.02 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.76 1kaq h LEU 123 Cb 0.26 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 1kaq h LEU 123 CO 0.00 0.00 -1.10 -1.13 0.09 0.00 0.00 178.44 176.30 1kaq h ASN 124 N 0.00 0.14 0.03 -0.43 -0.73 -1.57 -3.37 115.58 109.65 1kaq h ASN 124 Ca 0.12 -0.15 -0.00 0.00 1.87 0.00 0.00 56.30 58.14 1kaq h ASN 124 Cb 0.95 -0.04 0.00 0.00 0.27 0.00 0.00 38.32 39.49 1kaq h ASN 124 CO -0.00 1.12 -0.02 -0.07 -0.37 0.00 0.00 177.43 178.09 1kaq h LEU 125 N 0.02 -0.04 -8.13 0.34 3.38 0.22 -3.48 115.31 107.63 1kaq h LEU 125 Ca -0.06 -0.67 -0.25 0.00 0.09 0.00 0.00 57.88 56.99 1kaq h LEU 125 Cb 1.84 0.01 -0.21 0.00 0.09 0.00 0.00 40.66 42.39 1kaq h LEU 125 CO 0.15 0.71 -0.73 -0.51 0.09 0.00 0.00 178.44 178.15 1kaq s ILE 126 N -2.97 0.45 0.29 1.22 2.07 -0.55 -5.06 121.20 116.65 1kaq s ILE 126 Ca -0.16 -1.07 -0.23 0.00 -1.41 0.00 0.00 60.65 57.78 1kaq s ILE 126 Cb -0.01 -0.56 -0.09 0.00 0.13 0.00 0.00 42.46 41.92 1kaq s ILE 126 CO 0.60 -0.42 0.85 -1.10 -1.91 0.00 0.00 174.94 172.97 1kaq s GLN 127 N -1.61 4.43 0.06 3.50 -0.21 -1.26 -4.45 119.66 120.13 1kaq s GLN 127 Ca -0.11 1.13 0.00 0.00 0.02 0.00 0.00 55.36 56.40 1kaq s GLN 127 Cb -0.10 -2.80 -0.04 0.00 1.00 0.00 0.00 33.01 31.07 1kaq s GLN 127 CO -0.00 0.31 0.19 -0.06 -2.12 0.00 0.00 175.29 173.62 1kaq s PHE 128 N -1.60 3.48 -0.08 0.91 0.40 -1.26 -1.22 117.98 118.61 1kaq s PHE 128 Ca 0.48 0.23 0.03 0.00 -0.60 0.00 0.00 56.93 57.07 1kaq s PHE 128 Cb -0.17 -1.74 0.01 0.00 0.51 0.00 0.00 43.02 41.62 1kaq s PHE 128 CO 0.22 0.58 -0.18 0.42 0.70 0.00 0.00 175.22 176.96 1kaq s ILE 129 N -1.50 1.55 0.22 0.64 1.01 -0.50 -1.22 121.20 121.40 1kaq s ILE 129 Ca 0.34 -0.73 0.08 0.00 0.00 0.00 0.00 60.65 60.34 1kaq s ILE 129 Cb -0.13 -1.37 -0.04 0.00 0.01 0.00 0.00 42.46 40.93 1kaq s ILE 129 CO 0.27 0.45 0.05 -0.83 0.00 0.00 0.00 174.94 174.88 1kaq s GLY 130 N 0.45 1.63 0.00 6.18 0.00 0.15 -2.02 107.32 113.71 1kaq s GLY 130 Ca -0.15 -1.47 0.00 0.00 0.00 0.00 0.00 44.72 43.10 1kaq s GLY 130 CO 0.06 -1.50 0.00 -0.62 0.00 0.00 0.00 173.10 171.03 1kaq n VAL 131 N -0.65 0.00 0.00 1.40 0.31 -1.12 -1.52 118.33 116.75 1kaq n VAL 131 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.25 1kaq n VAL 131 Cb 0.57 -0.50 0.00 0.00 -0.91 0.00 0.00 33.84 33.00 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 -1.00 0.00 -3.85 5.55 4.81 -1.26 -4.68 118.16 117.74 1kaq n LYS 132 Ca 0.00 0.00 -0.31 0.00 -0.87 0.00 0.00 58.31 57.13 1kaq n LYS 132 Cb 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.01 1kaq n LYS 132 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 1kaq s ARG 133 N -1.12 3.49 0.11 1.64 3.52 -1.26 -4.70 118.95 120.63 1kaq s ARG 133 Ca 0.00 -0.32 -0.31 0.00 -0.13 0.00 0.00 55.73 54.97 1kaq s ARG 133 Cb 0.00 -2.99 -0.07 0.00 -1.56 0.00 0.00 34.95 30.32 1kaq s ARG 133 CO 0.00 0.58 1.33 -2.14 -0.81 0.00 0.00 175.30 174.25 1kaq s PRO 134 N -2.49 4.36 0.00 5.12 0.02 -1.26 -3.03 135.00 137.73 1kaq s PRO 134 Ca 0.36 1.98 0.00 0.00 0.02 0.00 0.00 61.00 63.36 1kaq s PRO 134 Cb -0.13 -3.27 0.00 0.00 0.02 0.00 0.00 34.50 31.12 1kaq s PRO 134 CO 0.26 -0.37 0.00 0.41 -0.33 0.00 0.00 177.00 176.97 1kaq n GLY 135 N 3.31 2.60 3.92 0.52 0.00 -1.26 -4.89 105.19 109.39 1kaq n GLY 135 Ca 0.10 -0.37 -0.25 0.00 0.00 0.00 0.00 46.02 45.50 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 -1.77 1.69 -0.16 1.61 0.40 -1.17 -5.11 117.98 113.47 1kaq s PHE 136 Ca 0.00 -0.80 -0.28 0.00 -0.60 0.00 0.00 56.93 55.25 1kaq s PHE 136 Cb 0.00 -1.97 0.07 0.00 0.51 0.00 0.00 43.02 41.63 1kaq s PHE 136 CO 0.00 -0.53 0.72 -3.38 0.70 0.00 0.00 175.22 172.73 1kaq s HIS 137 N -2.74 -0.69 0.42 0.36 -3.43 -1.26 -4.67 115.29 103.28 1kaq s HIS 137 Ca 0.39 1.44 -0.16 0.00 -0.80 0.00 0.00 55.06 55.93 1kaq s HIS 137 Cb -0.03 0.35 -0.09 0.00 -1.43 0.00 0.00 32.58 31.39 1kaq s HIS 137 CO 0.24 -0.49 0.86 0.54 -2.00 0.00 0.00 174.74 173.89 1kaq s VAL 138 N -0.48 4.60 0.00 -5.38 0.11 -1.26 -4.69 120.40 113.30 1kaq s VAL 138 Ca -0.05 1.07 0.00 0.00 -2.93 0.00 0.00 61.98 60.07 1kaq s VAL 138 Cb -0.02 -3.67 0.00 0.00 -1.53 0.00 0.00 36.38 31.16 1kaq s VAL 138 CO 0.05 -0.43 0.00 -1.84 -3.33 0.00 0.00 175.10 169.55 1kaq n GLU 139 N -0.98 0.00 0.00 1.54 0.28 -1.26 -5.14 120.64 115.08 1kaq n GLU 139 Ca 0.05 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.05 1kaq n GLU 139 Cb 0.54 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.41 1kaq n GLU 139 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1kaq n THR 140 N -0.02 0.00 0.72 3.84 -2.24 -1.26 -4.87 114.28 110.45 1kaq n THR 140 Ca 0.00 0.00 0.10 0.00 -2.27 0.00 0.00 64.05 61.88 1kaq n THR 140 Cb 0.00 0.00 0.27 0.00 -2.10 0.00 0.00 70.33 68.50 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 2.05 -3.82 -0.78 -0.04 -1.26 -4.92 135.00 126.22 1kaq n PRO 141 Ca 0.00 -1.61 -0.29 0.00 -0.04 0.00 0.00 63.50 61.56 1kaq n PRO 141 Cb 0.00 -1.41 -0.04 0.00 -0.04 0.00 0.00 33.50 32.01 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 -1.55 3.49 -0.26 0.54 2.02 -1.26 -5.03 117.35 115.30 1kaq s TYR 142 Ca 0.33 0.29 -0.29 0.00 -0.37 0.00 0.00 57.07 57.04 1kaq s TYR 142 Cb 0.18 -1.80 -0.03 0.00 -0.40 0.00 0.00 41.96 39.91 1kaq s TYR 142 CO 0.26 0.49 1.82 -1.25 -1.57 0.00 0.00 175.55 175.29 1kaq s PRO 143 N -2.95 3.49 -0.08 -1.71 0.04 -1.26 -4.94 135.00 127.58 1kaq s PRO 143 Ca 0.37 1.66 -0.15 0.00 0.04 0.00 0.00 61.00 62.93 1kaq s PRO 143 Cb -0.12 -4.18 0.03 0.00 0.04 0.00 0.00 34.50 30.28 1kaq s PRO 143 CO 0.28 -1.68 0.36 -1.17 0.04 0.00 0.00 177.00 174.84 1kaq s LEU 144 N 6.47 0.62 0.27 -3.56 0.20 -1.26 -4.55 118.68 116.87 1kaq s LEU 144 Ca 0.81 0.47 0.06 0.00 0.69 0.00 0.00 54.13 56.16 1kaq s LEU 144 Cb -0.26 1.35 -0.03 0.00 -0.43 0.00 0.00 46.19 46.82 1kaq s LEU 144 CO 0.33 -0.29 0.36 -0.76 -0.29 0.00 0.00 176.35 175.70 1kaq s LEU 145 N -0.53 4.12 0.05 -0.68 1.43 -0.36 -4.94 118.68 117.78 1kaq s LEU 145 Ca -0.06 -0.07 0.07 0.00 -1.03 0.00 0.00 54.13 53.03 1kaq s LEU 145 Cb -0.04 -2.72 -0.03 0.00 0.03 0.00 0.00 46.19 43.44 1kaq s LEU 145 CO 0.03 -0.16 -0.19 -0.36 0.23 0.00 0.00 176.35 175.90 1kaq s PHE 146 N -2.07 1.64 -0.09 0.29 0.08 -1.26 0.32 117.98 116.89 1kaq s PHE 146 Ca 0.37 -0.38 -0.00 0.00 0.12 0.00 0.00 56.93 57.04 1kaq s PHE 146 Cb -0.09 -0.97 0.02 0.00 -0.57 0.00 0.00 43.02 41.42 1kaq s PHE 146 CO 0.29 0.09 -0.06 0.00 -0.10 0.00 0.00 175.22 175.43 1kaq s ALA 147 N -0.87 1.13 0.09 5.36 0.00 -0.57 -4.92 121.76 121.98 1kaq s ALA 147 Ca 0.06 -0.39 -0.31 0.00 0.00 0.00 0.00 51.96 51.31 1kaq s ALA 147 Cb -0.09 -0.78 -0.08 0.00 0.00 0.00 0.00 23.12 22.17 1kaq s ALA 147 CO 0.02 -0.30 1.56 -0.51 0.00 0.00 0.00 175.76 176.53 1kaq s ASP 148 N 1.52 6.66 -0.11 0.00 1.11 -1.26 -4.47 116.67 120.13 1kaq s ASP 148 Ca 0.00 2.44 -0.04 0.00 0.18 0.00 0.00 52.55 55.14 1kaq s ASP 148 Cb -0.13 -2.57 0.05 0.00 1.07 0.00 0.00 42.92 41.34 1kaq s ASP 148 CO -0.05 -0.82 0.20 -0.69 1.18 0.00 0.00 175.17 174.99 1kaq s VAL 149 N 2.01 -0.32 -0.21 -1.27 1.01 -1.26 -4.89 120.40 115.47 1kaq s VAL 149 Ca 0.70 0.31 -0.42 0.00 0.00 0.00 0.00 61.98 62.57 1kaq s VAL 149 Cb -0.39 -0.36 -0.20 0.00 0.00 0.00 0.00 36.38 35.43 1kaq s VAL 149 CO 0.31 0.12 1.27 -2.65 0.00 0.00 0.00 175.10 174.15 1kaq n PRO 150 N 5.33 0.00 -2.10 2.72 -0.02 -1.26 -4.83 135.00 134.84 1kaq n PRO 150 Ca -0.05 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.01 1kaq n PRO 150 Cb 0.50 -1.47 -0.03 0.00 -0.02 0.00 0.00 33.50 32.48 1kaq n PRO 150 CO 0.00 0.00 0.00 -1.83 1.98 0.00 0.00 175.50 175.65 1kaq s GLU 151 N 1.25 4.30 -0.25 -0.52 -1.05 -1.26 -4.97 118.70 116.20 1kaq s GLU 151 Ca 0.95 2.17 -0.02 0.00 -0.15 0.00 0.00 54.97 57.92 1kaq s GLU 151 Cb -1.34 -3.19 0.08 0.00 -0.44 0.00 0.00 34.13 29.24 1kaq s GLU 151 CO 0.66 -0.44 0.07 0.12 0.95 0.00 0.00 175.26 176.63 1kaq s PHE 152 N 0.73 1.18 -1.19 4.83 5.99 -1.26 -4.98 117.98 123.27 1kaq s PHE 152 Ca 0.63 -1.19 -0.21 0.00 0.00 0.00 0.00 56.93 56.16 1kaq s PHE 152 Cb -0.39 -1.26 -0.05 0.00 0.00 0.00 0.00 43.02 41.31 1kaq s PHE 152 CO 0.34 -0.75 1.89 -1.91 -0.00 0.00 0.00 175.22 174.80 1kaq n GLU 153 N 5.00 2.04 -3.74 10.12 2.13 -1.26 -4.66 120.64 130.28 1kaq n GLU 153 Ca -0.06 -2.63 -0.12 0.00 0.66 0.00 0.00 57.16 55.01 1kaq n GLU 153 Cb 0.44 -3.59 -0.12 0.00 0.27 0.00 0.00 31.44 28.44 1kaq n GLU 153 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 1kaq s VAL 154 N 8.54 -0.03 0.08 6.31 0.11 -1.26 -5.10 120.40 129.04 1kaq s VAL 154 Ca 0.63 0.10 0.01 0.00 -2.93 0.00 0.00 61.98 59.79 1kaq s VAL 154 Cb 0.02 -0.42 -0.04 0.00 -1.53 0.00 0.00 36.38 34.42 1kaq s VAL 154 CO 0.11 0.04 -0.05 -0.94 -3.33 0.00 0.00 175.10 170.93 1kaq s SER 155 N 1.01 0.90 0.24 3.54 1.04 -1.26 -4.78 113.70 114.39 1kaq s SER 155 Ca -0.07 -0.97 -0.02 0.00 0.48 0.00 0.00 55.95 55.38 1kaq s SER 155 Cb -0.08 0.12 0.27 0.00 0.10 0.00 0.00 66.02 66.44 1kaq s SER 155 CO -0.07 -0.49 1.66 0.77 0.98 0.00 0.00 173.24 176.09 1kaq h SER 156 N 3.15 0.66 0.09 7.02 4.64 -1.87 -1.22 113.55 126.02 1kaq h SER 156 Ca -0.35 -0.24 0.00 0.00 -0.47 0.00 0.00 61.79 60.74 1kaq h SER 156 Cb 1.16 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 63.07 1kaq h SER 156 CO 0.63 0.89 0.00 0.41 -0.87 0.00 0.00 176.83 177.89 1kaq n THR 157 N -4.11 0.50 -0.08 2.95 -1.04 -1.26 -0.63 114.28 110.60 1kaq n THR 157 Ca -0.00 0.12 -0.12 0.00 -2.04 0.00 0.00 64.05 62.02 1kaq n THR 157 Cb 0.43 -0.99 -0.06 0.00 -1.82 0.00 0.00 70.33 67.89 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 -0.56 -2.82 -1.53 -1.64 -3.34 114.93 105.04 1kaq h MET 158 Ca 0.00 0.00 0.11 0.00 -3.44 0.00 0.00 59.70 56.37 1kaq h MET 158 Cb 0.05 0.00 -0.09 0.00 -0.55 0.00 0.00 31.60 31.01 1kaq h MET 158 CO 0.00 0.47 0.06 0.82 0.14 0.00 0.00 176.91 178.40 1kaq h ILE 159 N -1.00 0.61 -0.35 1.77 1.08 -0.83 0.32 117.51 119.10 1kaq h ILE 159 Ca -0.14 -0.06 0.05 0.00 -0.39 0.00 0.00 64.86 64.32 1kaq h ILE 159 Cb 0.82 0.41 -0.05 0.00 -3.07 0.00 0.00 36.82 34.93 1kaq h ILE 159 CO -0.09 0.03 0.07 0.03 -0.69 0.00 0.00 178.15 177.51 1kaq h ARG 160 N 0.19 0.18 -0.13 2.37 3.08 -1.06 2.10 114.38 121.12 1kaq h ARG 160 Ca 0.29 -0.01 -0.14 0.00 0.07 0.00 0.00 59.98 60.19 1kaq h ARG 160 Cb 0.44 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 1kaq h ARG 160 CO -0.43 0.12 -0.54 0.93 -1.07 0.00 0.00 179.97 178.99 1kaq h GLU 161 N 0.19 0.36 0.27 0.04 5.08 -1.45 -2.62 114.58 116.44 1kaq h GLU 161 Ca 0.17 -0.22 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1kaq h GLU 161 Cb 0.19 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1kaq h GLU 161 CO -0.22 0.81 -0.13 -0.09 -1.00 0.00 0.00 179.01 178.38 1kaq h ARG 162 N 0.28 -0.34 -1.65 2.33 9.65 0.83 -1.82 114.38 123.65 1kaq h ARG 162 Ca 0.01 0.02 0.00 0.00 -1.10 0.00 0.00 59.98 58.91 1kaq h ARG 162 Cb 1.03 0.08 0.00 0.00 -1.39 0.00 0.00 29.97 29.69 1kaq h ARG 162 CO 0.09 -0.12 0.00 1.19 2.80 0.00 0.00 179.97 183.93 1kaq n PHE 163 N -5.18 0.00 -2.69 2.20 3.72 0.70 -1.28 117.46 114.93 1kaq n PHE 163 Ca -0.10 -0.29 -0.02 0.00 -0.05 0.00 0.00 57.45 56.99 1kaq n PHE 163 Cb 0.21 -0.22 0.03 0.00 -0.94 0.00 0.00 39.48 38.55 1kaq n PHE 163 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1kaq s LYS 164 N 0.67 0.15 0.00 -1.08 2.36 -0.69 -4.78 119.74 116.38 1kaq s LYS 164 Ca 0.00 -0.12 0.00 0.00 -2.55 0.00 0.00 55.97 53.30 1kaq s LYS 164 Cb 0.00 -0.00 0.00 0.00 -1.05 0.00 0.00 37.83 36.78 1kaq s LYS 164 CO 0.00 -0.19 0.00 0.45 1.55 0.00 0.00 175.35 177.16 1kaq n SER 165 N 2.89 0.00 -3.11 1.43 2.88 -1.22 -4.67 113.62 111.82 1kaq n SER 165 Ca 0.09 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.53 1kaq n SER 165 Cb 0.65 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.11 1kaq n SER 165 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1kaq n LYS 166 N 0.00 -0.58 -4.12 -1.46 4.76 -1.09 -4.94 118.16 110.73 1kaq n LYS 166 Ca 0.00 0.16 -0.26 0.00 -2.87 0.00 0.00 58.31 55.34 1kaq n LYS 166 Cb 0.00 -0.68 -0.06 0.00 -1.84 0.00 0.00 35.03 32.45 1kaq n LYS 166 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1kaq s LYS 167 N -3.52 2.74 0.00 1.97 1.02 -0.41 -5.05 119.74 116.50 1kaq s LYS 167 Ca 0.03 -0.95 -0.00 0.00 0.02 0.00 0.00 55.97 55.06 1kaq s LYS 167 Cb -0.02 -2.55 -0.00 0.00 -0.52 0.00 0.00 37.83 34.74 1kaq s LYS 167 CO 0.32 0.47 0.02 -2.30 -0.92 0.00 0.00 175.35 172.94 1kaq n PRO 168 N -0.31 -0.00 0.00 -1.68 -0.02 -1.26 -4.58 135.00 127.15 1kaq n PRO 168 Ca -0.09 0.02 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1kaq n PRO 168 Cb 0.55 -0.02 0.00 0.00 -0.02 0.00 0.00 33.50 34.01 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 -2.66 0.00 -2.60 3.45 -2.24 -1.26 -4.94 114.28 104.03 1kaq n THR 169 Ca 0.00 0.00 -0.38 0.00 -2.27 0.00 0.00 64.05 61.40 1kaq n THR 169 Cb 0.00 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.18 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 -1.92 7.05 -0.50 3.42 1.11 -1.26 -3.22 116.67 121.35 1kaq s ASP 170 Ca 0.00 2.03 0.00 0.00 0.18 0.00 0.00 52.55 54.76 1kaq s ASP 170 Cb 0.00 -2.59 0.00 0.00 1.07 0.00 0.00 42.92 41.40 1kaq s ASP 170 CO 0.00 -0.29 0.00 -1.22 1.18 0.00 0.00 175.17 174.84 1kaq n TYR 171 N 0.41 0.00 -0.01 4.23 4.02 -1.26 -4.80 117.16 119.75 1kaq n TYR 171 Ca 0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 57.90 57.90 1kaq n TYR 171 Cb 0.49 -1.39 -0.01 0.00 -0.02 0.00 0.00 39.34 38.40 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 -0.53 1.52 -4.09 7.72 4.77 -1.20 -4.95 117.00 120.23 1kaq n LEU 172 Ca -0.05 -0.01 -0.18 0.00 -0.03 0.00 0.00 56.01 55.75 1kaq n LEU 172 Cb 0.27 -0.02 -0.13 0.00 -2.33 0.00 0.00 43.42 41.21 1kaq n LEU 172 CO 0.07 0.30 -0.44 0.27 -1.33 0.00 0.00 177.39 176.26 1kaq s ILE 173 N -2.05 0.86 0.29 -0.08 -4.36 -1.23 -0.87 121.20 113.77 1kaq s ILE 173 Ca -0.02 -0.86 -0.28 0.00 -0.26 0.00 0.00 60.65 59.24 1kaq s ILE 173 Cb 0.01 -0.80 -0.14 0.00 1.25 0.00 0.00 42.46 42.78 1kaq s ILE 173 CO 0.07 -0.04 0.91 -2.65 0.24 0.00 0.00 174.94 173.47 1kaq n PRO 174 N 2.04 1.09 0.21 0.37 -0.02 -1.26 -4.70 135.00 132.72 1kaq n PRO 174 Ca -0.18 0.38 0.14 0.00 -2.02 0.00 0.00 63.50 61.83 1kaq n PRO 174 Cb 0.55 -1.70 0.72 0.00 -0.02 0.00 0.00 33.50 33.05 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 1.74 0.00 0.09 2.55 1.82 -2.00 0.17 116.42 120.80 1kaq h ASP 175 Ca -0.38 0.00 -0.27 0.00 -0.39 0.00 0.00 57.03 55.99 1kaq h ASP 175 Cb 1.36 0.00 0.02 0.00 0.68 0.00 0.00 39.33 41.39 1kaq h ASP 175 CO 0.59 0.00 -1.08 0.11 -1.61 0.00 0.00 179.24 177.25 1kaq h LYS 176 N 0.00 0.64 -0.50 0.28 1.57 -1.95 -2.84 116.57 113.78 1kaq h LYS 176 Ca 0.00 -0.73 -0.11 0.00 -1.87 0.00 0.00 60.65 57.94 1kaq h LYS 176 Cb 0.12 0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1kaq h LYS 176 CO 0.00 1.31 -0.12 0.28 -0.57 0.00 0.00 179.45 180.35 1kaq h VAL 177 N 0.34 1.27 -0.44 0.50 2.07 -1.03 -2.06 116.25 116.91 1kaq h VAL 177 Ca -0.14 -1.27 0.06 0.00 0.82 0.00 0.00 66.70 66.17 1kaq h VAL 177 Cb 1.74 1.06 -0.05 0.00 -1.52 0.00 0.00 31.29 32.52 1kaq h VAL 177 CO 0.21 0.44 0.15 0.50 0.02 0.00 0.00 177.57 178.89 1kaq h LYS 178 N 0.82 0.31 -0.25 1.57 3.64 -1.29 -1.28 116.57 120.09 1kaq h LYS 178 Ca 0.12 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.51 1kaq h LYS 178 Cb 0.69 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.41 1kaq h LYS 178 CO 0.05 0.20 0.10 0.87 -2.27 0.00 0.00 179.45 178.40 1kaq h LYS 179 N 0.32 0.22 -0.56 1.90 1.79 -1.23 -1.17 116.57 117.83 1kaq h LYS 179 Ca 0.21 -0.01 0.09 0.00 -2.18 0.00 0.00 60.65 58.75 1kaq h LYS 179 Cb 0.21 -0.05 -0.07 0.00 -1.58 0.00 0.00 32.23 30.74 1kaq h LYS 179 CO -0.22 0.14 0.18 -0.92 -1.08 0.00 0.00 179.45 177.56 1kaq h TYR 180 N 0.22 0.32 0.25 -1.35 3.20 -0.66 0.42 116.97 119.37 1kaq h TYR 180 Ca 0.10 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.99 1kaq h TYR 180 Cb 0.05 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.27 1kaq h TYR 180 CO -0.11 0.07 -0.12 0.28 -1.64 0.00 0.00 178.16 176.63 1kaq h VAL 181 N 0.35 0.74 0.20 1.81 2.07 -0.76 0.61 116.25 121.27 1kaq h VAL 181 Ca 0.28 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.81 1kaq h VAL 181 Cb 0.35 0.74 -0.03 0.00 -1.52 0.00 0.00 31.29 30.84 1kaq h VAL 181 CO -0.31 0.00 -0.32 -0.33 0.02 0.00 0.00 177.57 176.63 1kaq h GLU 182 N -0.34 -0.57 0.22 1.57 5.08 -0.45 -1.51 114.58 118.58 1kaq h GLU 182 Ca -0.03 0.04 0.01 0.00 -1.00 0.00 0.00 59.36 58.38 1kaq h GLU 182 Cb 0.27 0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.61 1kaq h GLU 182 CO 0.05 -0.38 -0.35 0.93 -1.00 0.00 0.00 179.01 178.26 1kaq h GLU 183 N -0.59 -0.62 -0.98 2.33 5.08 -0.08 -2.72 114.58 116.99 1kaq h GLU 183 Ca 0.01 0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.40 1kaq h GLU 183 Cb 0.59 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.97 1kaq h GLU 183 CO -0.14 -0.42 0.02 0.09 -1.00 0.00 0.00 179.01 177.57 1kaq n ASN 184 N -5.45 2.19 -1.83 1.42 5.03 0.19 -4.86 115.26 111.96 1kaq n ASN 184 Ca -0.08 -2.09 -0.18 0.00 0.87 0.00 0.00 54.58 53.10 1kaq n ASN 184 Cb 0.35 -0.52 -0.05 0.00 -1.02 0.00 0.00 39.78 38.54 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 0.21 0.94 3.77 7.41 0.00 -1.00 -4.98 105.19 111.53 1kaq n GLY 185 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 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 -4.90 2.40 0.00 0.99 2.01 -0.60 -5.04 118.68 113.54 1kaq s LEU 186 Ca 0.00 1.34 0.00 0.00 0.01 0.00 0.00 54.13 55.48 1kaq s LEU 186 Cb 0.00 -3.85 0.00 0.00 0.01 0.00 0.00 46.19 42.35 1kaq s LEU 186 CO 0.00 -2.29 0.00 -1.22 1.01 0.00 0.00 176.35 173.85