#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt s ARG 3 N 0.00 2.91 0.20 0.00 3.00 -1.26 -5.06 118.95 118.74 2hwt s ARG 3 Ca 0.00 1.25 0.10 0.00 0.00 0.00 0.00 55.73 57.07 2hwt s ARG 3 Cb 0.00 -1.97 -0.04 0.00 0.00 0.00 0.00 34.95 32.93 2hwt s ARG 3 CO 0.00 -1.15 -0.12 -0.65 0.00 0.00 0.00 175.30 173.38 2hwt s GLN 4 N -4.32 1.95 0.24 3.54 -0.21 -1.26 -5.15 119.66 114.45 2hwt s GLN 4 Ca 0.64 -1.38 0.11 0.00 0.02 0.00 0.00 55.36 54.75 2hwt s GLN 4 Cb -0.18 -2.07 -0.05 0.00 1.00 0.00 0.00 33.01 31.72 2hwt s GLN 4 CO 0.44 0.41 -0.20 0.14 -2.12 0.00 0.00 175.29 173.96 2hwt s VAL 5 N -1.83 2.25 0.30 1.09 -7.23 -1.26 -5.14 120.40 108.58 2hwt s VAL 5 Ca 0.25 -2.24 -0.14 0.00 -1.81 0.00 0.00 61.98 58.05 2hwt s VAL 5 Cb -0.08 -2.17 -0.09 0.00 0.56 0.00 0.00 36.38 34.61 2hwt s VAL 5 CO 0.15 -0.36 0.69 -0.63 -0.31 0.00 0.00 175.10 174.63 2hwt s ILE 6 N -2.34 4.74 0.56 -0.62 1.09 -1.26 -4.97 121.20 118.40 2hwt s ILE 6 Ca 0.25 0.83 -0.15 0.00 -1.10 0.00 0.00 60.65 60.48 2hwt s ILE 6 Cb -0.05 -3.61 -0.06 0.00 -1.06 0.00 0.00 42.46 37.68 2hwt s ILE 6 CO 0.12 -0.15 1.02 0.00 -0.10 0.00 0.00 174.94 175.82 2hwt s TRP 8 N -2.67 3.19 -0.28 0.00 0.52 0.86 -4.74 118.94 115.81 2hwt s TRP 8 Ca 0.60 -0.96 -0.13 0.00 0.02 0.00 0.00 56.10 55.63 2hwt s TRP 8 Cb -0.12 -2.31 -0.04 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.37 -0.59 0.27 0.00 0.02 0.00 0.00 176.95 177.03 2hwt s PHE 10 N 1.90 1.23 -0.09 0.00 -0.71 -1.18 -1.58 117.98 117.54 2hwt s PHE 10 Ca 0.10 -1.09 -0.01 0.00 -1.04 0.00 0.00 56.93 54.90 2hwt s PHE 10 Cb -0.16 -0.70 0.03 0.00 -1.21 0.00 0.00 43.02 40.98 2hwt s PHE 10 CO 0.11 -0.29 -0.05 0.99 -1.34 0.00 0.00 175.22 174.64 2hwt s THR 11 N -3.74 0.77 -0.20 -4.49 2.01 -0.05 -3.61 115.64 106.33 2hwt s THR 11 Ca 0.27 -0.14 -0.04 0.00 0.31 0.00 0.00 61.69 62.10 2hwt s THR 11 Cb 0.07 -0.84 -0.02 0.00 0.01 0.00 0.00 72.50 71.72 2hwt s THR 11 CO 0.06 0.32 -0.04 -0.22 -0.69 0.00 0.00 174.62 174.05 2hwt s LEU 12 N 1.74 3.01 -0.11 4.42 2.96 0.38 -2.88 118.68 128.20 2hwt s LEU 12 Ca 0.04 -0.30 -0.03 0.00 -0.22 0.00 0.00 54.13 53.61 2hwt s LEU 12 Cb -0.13 -1.75 -0.03 0.00 0.50 0.00 0.00 46.19 44.78 2hwt s LEU 12 CO -0.06 0.05 0.03 0.54 -1.32 0.00 0.00 176.35 175.58 2hwt s ASN 13 N 1.08 5.42 -1.01 3.68 4.22 -1.26 0.08 114.94 127.14 2hwt s ASN 13 Ca 0.01 0.16 -0.14 0.00 -2.14 0.00 0.00 52.86 50.76 2hwt s ASN 13 Cb -0.15 -1.64 -0.01 0.00 1.28 0.00 0.00 41.25 40.73 2hwt s ASN 13 CO 0.00 0.34 0.75 0.59 -2.04 0.00 0.00 177.10 176.74 2hwt n ASN 14 N 2.39 -5.69 -4.77 3.54 3.02 -0.87 -4.91 115.26 107.98 2hwt n ASN 14 Ca -0.18 -0.85 -0.39 0.00 -0.03 0.00 0.00 54.58 53.13 2hwt n ASN 14 Cb 0.54 -3.41 -0.02 0.00 -0.61 0.00 0.00 39.78 36.28 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 2hwt s PRO 15 N -5.29 4.14 0.00 3.52 0.04 -1.26 -4.94 135.00 131.22 2hwt s PRO 15 Ca 0.31 1.93 0.28 0.00 0.04 0.00 0.00 61.00 63.56 2hwt s PRO 15 Cb -0.11 -2.79 1.02 0.00 0.04 0.00 0.00 34.50 32.67 2hwt s PRO 15 CO 0.85 -0.28 1.73 1.28 0.04 0.00 0.00 177.00 180.62 2hwt n LEU 16 N 0.28 0.85 -3.63 -3.56 4.32 -1.26 -4.94 117.00 109.07 2hwt n LEU 16 Ca 0.03 -0.19 -0.02 0.00 -0.02 0.00 0.00 56.01 55.81 2hwt n LEU 16 Cb 0.45 -0.12 -0.02 0.00 -1.62 0.00 0.00 43.42 42.11 2hwt n LEU 16 CO 0.53 0.15 1.15 -0.94 -1.22 0.00 0.00 177.39 177.06 2hwt s SER 17 N -2.39 -0.04 0.66 -1.43 1.04 -1.26 -5.17 113.70 105.11 2hwt s SER 17 Ca 0.29 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.57 2hwt s SER 17 Cb 0.20 0.04 0.00 0.00 0.10 0.00 0.00 66.02 66.36 2hwt s SER 17 CO 0.47 -0.07 1.11 -2.16 0.98 0.00 0.00 173.24 173.57 2hwt s PRO 18 N -2.12 2.79 0.87 4.02 0.04 -1.26 -5.02 135.00 134.31 2hwt s PRO 18 Ca 0.11 1.39 -0.11 0.00 0.04 0.00 0.00 61.00 62.43 2hwt s PRO 18 Cb -0.01 -1.95 0.11 0.00 0.04 0.00 0.00 34.50 32.70 2hwt s PRO 18 CO -0.03 -1.26 1.09 -0.51 0.04 0.00 0.00 177.00 176.33 2hwt s LEU 19 N -4.88 2.43 -0.04 -3.56 1.43 -1.26 -5.08 118.68 107.72 2hwt s LEU 19 Ca 0.67 1.56 -0.14 0.00 -1.03 0.00 0.00 54.13 55.19 2hwt s LEU 19 Cb -0.20 -4.04 0.02 0.00 0.03 0.00 0.00 46.19 42.00 2hwt s LEU 19 CO 0.42 -2.51 0.31 -0.94 0.23 0.00 0.00 176.35 173.85 2hwt s SER 20 N -3.42 -0.22 0.73 2.29 1.04 -1.26 -5.15 113.70 107.71 2hwt s SER 20 Ca 0.63 0.21 -0.16 0.00 0.48 0.00 0.00 55.95 57.11 2hwt s SER 20 Cb -0.18 0.39 -0.04 0.00 0.10 0.00 0.00 66.02 66.30 2hwt s SER 20 CO 0.57 -0.36 0.50 -0.11 0.98 0.00 0.00 173.24 174.81 2hwt n LEU 21 N 1.68 0.65 -4.20 2.42 7.94 -1.26 -5.00 117.00 119.23 2hwt n LEU 21 Ca -0.20 0.58 -0.31 0.00 -1.11 0.00 0.00 56.01 54.97 2hwt n LEU 21 Cb 0.56 -1.20 -0.17 0.00 0.53 0.00 0.00 43.42 43.14 2hwt n LEU 21 CO 0.20 -3.19 -0.55 -2.28 -1.11 0.00 0.00 177.39 170.47 2hwt s HIS 22 N -1.93 2.43 0.62 1.96 5.65 -1.26 -5.00 115.29 117.76 2hwt s HIS 22 Ca 0.65 -0.98 0.32 0.00 0.25 0.00 0.00 55.06 55.30 2hwt s HIS 22 Cb -0.35 -1.63 1.78 0.00 -1.18 0.00 0.00 32.58 31.20 2hwt s HIS 22 CO 0.59 -0.39 2.11 -0.44 -0.65 0.00 0.00 174.74 175.95 2hwt h ASP 23 N 6.71 0.00 0.24 9.88 3.32 -2.01 -1.05 116.42 133.50 2hwt h ASP 23 Ca -0.21 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.50 2hwt h ASP 23 Cb 1.23 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.79 2hwt h ASP 23 CO 0.47 0.00 -1.70 0.28 -1.72 0.00 0.00 179.24 176.57 2hwt h SER 24 N 0.00 0.60 -3.13 6.45 0.02 -2.00 -3.47 113.55 112.02 2hwt h SER 24 Ca 0.06 -0.87 -0.29 0.00 -0.84 0.00 0.00 61.79 59.85 2hwt h SER 24 Cb 0.46 -0.19 0.13 0.00 0.14 0.00 0.00 62.40 62.93 2hwt h SER 24 CO -0.00 1.73 0.23 1.15 -1.14 0.00 0.00 176.83 178.79 2hwt n MET 25 N -3.58 -1.42 0.00 3.45 0.00 -0.40 -1.96 117.12 113.22 2hwt n MET 25 Ca -0.23 -1.36 0.00 0.00 0.00 0.00 0.00 57.70 56.11 2hwt n MET 25 Cb 1.07 -1.01 0.00 0.00 0.00 0.00 0.00 33.22 33.28 2hwt n MET 25 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 2hwt n LYS 26 N -3.24 0.00 -4.11 3.17 5.02 -0.96 -4.64 118.16 113.40 2hwt n LYS 26 Ca 0.11 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.26 2hwt n LYS 26 Cb 0.40 -0.87 -0.11 0.00 -0.02 0.00 0.00 35.03 34.43 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 2hwt s TYR 27 N -1.81 0.86 -0.07 2.13 5.04 -1.23 -1.90 117.35 120.37 2hwt s TYR 27 Ca 0.00 -0.55 0.01 0.00 -2.44 0.00 0.00 57.07 54.08 2hwt s TYR 27 Cb 0.00 -0.50 0.02 0.00 0.35 0.00 0.00 41.96 41.83 2hwt s TYR 27 CO 0.00 -0.05 -0.07 -1.17 -1.34 0.00 0.00 175.55 172.92 2hwt s LEU 28 N -1.88 1.30 -0.06 6.97 2.96 0.29 -3.42 118.68 124.84 2hwt s LEU 28 Ca -0.04 -0.21 -0.01 0.00 -0.22 0.00 0.00 54.13 53.65 2hwt s LEU 28 Cb -0.07 -0.64 0.03 0.00 0.50 0.00 0.00 46.19 46.00 2hwt s LEU 28 CO 0.00 -0.06 0.02 -0.69 -1.32 0.00 0.00 176.35 174.30 2hwt s VAL 29 N 1.14 0.22 0.10 1.68 1.01 -1.03 -0.08 120.40 123.44 2hwt s VAL 29 Ca -0.07 0.20 -0.18 0.00 0.00 0.00 0.00 61.98 61.94 2hwt s VAL 29 Cb -0.14 -0.40 0.04 0.00 0.00 0.00 0.00 36.38 35.88 2hwt s VAL 29 CO -0.01 0.22 0.43 -0.72 0.00 0.00 0.00 175.10 175.03 2hwt s TYR 30 N 1.90 -0.27 0.05 5.22 1.13 -1.02 -1.69 117.35 122.66 2hwt s TYR 30 Ca 0.03 0.05 -0.04 0.00 -1.41 0.00 0.00 57.07 55.70 2hwt s TYR 30 Cb -0.12 0.29 -0.02 0.00 -1.10 0.00 0.00 41.96 41.01 2hwt s TYR 30 CO -0.04 -0.68 0.06 1.14 -2.51 0.00 0.00 175.55 173.52 2hwt s GLN 31 N -3.40 0.60 -0.04 -3.49 -2.07 0.13 -2.16 119.66 109.23 2hwt s GLN 31 Ca 0.00 -0.89 -0.13 0.00 -1.82 0.00 0.00 55.36 52.52 2hwt s GLN 31 Cb 0.01 0.23 -0.05 0.00 -1.09 0.00 0.00 33.01 32.10 2hwt s GLN 31 CO -0.09 -0.14 0.35 0.99 -1.32 0.00 0.00 175.29 175.08 2hwt s THR 32 N -3.00 5.14 0.10 3.63 2.01 -1.13 -1.88 115.64 120.52 2hwt s THR 32 Ca -0.02 0.70 0.03 0.00 0.31 0.00 0.00 61.69 62.72 2hwt s THR 32 Cb 0.01 -3.65 -0.04 0.00 0.01 0.00 0.00 72.50 68.83 2hwt s THR 32 CO -0.06 0.57 -0.08 -1.61 -0.69 0.00 0.00 174.62 172.74 2hwt s GLU 33 N -0.91 0.84 -0.13 4.92 2.02 -0.91 -0.08 118.70 124.44 2hwt s GLU 33 Ca 0.22 -1.22 -0.11 0.00 0.02 0.00 0.00 54.97 53.88 2hwt s GLU 33 Cb -0.15 -0.39 -0.05 0.00 0.10 0.00 0.00 34.13 33.64 2hwt s GLU 33 CO 0.11 0.04 0.22 -1.14 0.02 0.00 0.00 175.26 174.51 2hwt s GLN 34 N -3.19 3.91 0.00 1.61 -0.44 0.88 -2.60 119.66 119.83 2hwt s GLN 34 Ca 0.08 0.00 0.00 0.00 -2.50 0.00 0.00 55.36 52.94 2hwt s GLN 34 Cb 0.00 -3.31 0.00 0.00 -1.64 0.00 0.00 33.01 28.06 2hwt s GLN 34 CO -0.02 0.51 0.00 0.41 0.50 0.00 0.00 175.29 176.69 2hwt n GLY 35 N 2.69 0.41 3.08 2.59 0.00 -1.25 -4.78 105.19 107.92 2hwt n GLY 35 Ca -0.16 -1.03 -0.20 0.00 0.00 0.00 0.00 46.02 44.64 2hwt n GLY 35 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2hwt n GLU 36 N -0.48 -1.04 -1.05 1.61 0.28 -1.26 -4.43 120.64 114.27 2hwt n GLU 36 Ca 0.00 1.00 0.14 0.00 -0.16 0.00 0.00 57.16 58.13 2hwt n GLU 36 Cb 0.00 -1.36 -0.05 0.00 1.43 0.00 0.00 31.44 31.47 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2hwt n ALA 37 N 0.45 -2.74 0.15 -1.84 0.00 -1.26 -3.91 120.51 111.37 2hwt n ALA 37 Ca -0.04 0.45 0.19 0.00 0.00 0.00 0.00 53.44 54.04 2hwt n ALA 37 Cb 0.54 -1.02 0.77 0.00 0.00 0.00 0.00 19.45 19.74 2hwt n ALA 37 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2hwt h GLY 38 N -1.00 0.00 -1.20 0.00 0.00 -2.03 -3.42 103.07 95.42 2hwt h GLY 38 Ca -0.04 0.00 -0.41 0.00 0.00 0.00 0.00 47.33 46.89 2hwt h GLY 38 CO 0.03 0.00 -0.44 0.70 0.00 0.00 0.00 176.54 176.82 2hwt n ASN 39 N -3.56 -2.58 -4.43 0.19 3.02 -1.25 -4.87 115.26 101.78 2hwt n ASN 39 Ca 0.05 -0.32 -0.21 0.00 -0.03 0.00 0.00 54.58 54.06 2hwt n ASN 39 Cb 0.53 -1.05 -0.10 0.00 -0.61 0.00 0.00 39.78 38.55 2hwt n ASN 39 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 2hwt s ILE 40 N -2.25 1.46 0.06 2.41 -4.36 -1.26 -3.93 121.20 113.32 2hwt s ILE 40 Ca 0.61 -2.07 0.04 0.00 -0.26 0.00 0.00 60.65 58.96 2hwt s ILE 40 Cb -0.17 -2.56 -0.03 0.00 1.25 0.00 0.00 42.46 40.96 2hwt s ILE 40 CO 0.61 -0.21 -0.11 -1.38 0.24 0.00 0.00 174.94 174.10 2hwt s HIS 41 N -3.13 0.92 -0.17 1.37 -3.43 -1.07 -2.05 115.29 107.73 2hwt s HIS 41 Ca 0.31 -0.49 -0.07 0.00 -0.80 0.00 0.00 55.06 54.02 2hwt s HIS 41 Cb 0.06 -0.53 -0.04 0.00 -1.43 0.00 0.00 32.58 30.64 2hwt s HIS 41 CO 0.13 -0.02 0.07 -0.06 -2.00 0.00 0.00 174.74 172.85 2hwt s PHE 42 N -1.36 3.28 0.02 0.38 0.08 0.11 -2.15 117.98 118.34 2hwt s PHE 42 Ca -0.06 0.13 -0.00 0.00 0.12 0.00 0.00 56.93 57.12 2hwt s PHE 42 Cb -0.10 -2.05 -0.02 0.00 -0.57 0.00 0.00 43.02 40.28 2hwt s PHE 42 CO 0.01 0.23 -0.03 -0.65 -0.10 0.00 0.00 175.22 174.69 2hwt s GLN 43 N 0.16 0.34 0.00 0.44 -0.21 -0.79 -0.47 119.66 119.13 2hwt s GLN 43 Ca 0.05 -0.67 0.00 0.00 0.02 0.00 0.00 55.36 54.76 2hwt s GLN 43 Cb -0.12 0.12 0.00 0.00 1.00 0.00 0.00 33.01 34.01 2hwt s GLN 43 CO 0.00 -0.06 0.00 0.41 -2.12 0.00 0.00 175.29 173.53 2hwt n GLY 44 N 1.45 -1.70 3.47 3.09 0.00 -1.24 0.20 105.19 110.47 2hwt n GLY 44 Ca -0.23 -1.25 -0.31 0.00 0.00 0.00 0.00 46.02 44.23 2hwt n GLY 44 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2hwt s TYR 45 N -2.80 2.60 -0.05 1.61 -0.85 -0.68 -3.08 117.35 114.10 2hwt s TYR 45 Ca 0.00 -0.23 0.00 0.00 -0.52 0.00 0.00 57.07 56.33 2hwt s TYR 45 Cb 0.00 -1.50 0.02 0.00 0.38 0.00 0.00 41.96 40.86 2hwt s TYR 45 CO 0.00 0.25 -0.02 0.42 -1.52 0.00 0.00 175.55 174.67 2hwt s ILE 46 N -0.90 0.41 -0.28 -3.49 1.01 0.16 -2.48 121.20 115.64 2hwt s ILE 46 Ca 0.14 -0.02 -0.09 0.00 0.00 0.00 0.00 60.65 60.68 2hwt s ILE 46 Cb -0.11 -0.48 -0.02 0.00 0.01 0.00 0.00 42.46 41.86 2hwt s ILE 46 CO 0.05 0.21 0.13 -1.61 0.00 0.00 0.00 174.94 173.72 2hwt s GLU 47 N 1.15 3.57 0.90 2.79 2.02 -1.22 -0.10 118.70 127.80 2hwt s GLU 47 Ca -0.08 -0.56 -0.15 0.00 0.02 0.00 0.00 54.97 54.21 2hwt s GLU 47 Cb -0.14 -3.50 0.21 0.00 0.10 0.00 0.00 34.13 30.80 2hwt s GLU 47 CO -0.01 -0.29 1.22 -1.33 0.02 0.00 0.00 175.26 174.87 2hwt n MET 48 N 4.98 -1.16 0.03 1.61 2.81 -1.26 -2.26 117.12 121.86 2hwt n MET 48 Ca -0.15 -1.92 -0.13 0.00 -1.81 0.00 0.00 57.70 53.70 2hwt n MET 48 Cb 0.50 -1.24 -0.08 0.00 -0.71 0.00 0.00 33.22 31.69 2hwt n MET 48 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 2hwt h LYS 49 N 0.00 -0.51 0.00 0.03 3.64 -1.65 -3.40 116.57 114.68 2hwt h LYS 49 Ca -0.39 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 2hwt h LYS 49 Cb 1.09 0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 2hwt h LYS 49 CO 0.28 -0.34 0.00 1.63 -2.27 0.00 0.00 179.45 178.75 2hwt n LYS 50 N -4.89 0.00 -1.34 1.90 5.02 -1.26 -4.96 118.16 112.63 2hwt n LYS 50 Ca -0.06 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.01 2hwt n LYS 50 Cb 0.32 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 35.23 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N 0.00 2.30 -3.90 1.97 0.63 -1.26 -4.86 116.66 111.54 2hwt n ARG 51 Ca 0.00 -1.93 -0.35 0.00 -0.92 0.00 0.00 57.85 54.65 2hwt n ARG 51 Cb 0.00 -2.11 -0.14 0.00 0.45 0.00 0.00 32.46 30.67 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 2hwt s THR 52 N -1.19 3.22 1.10 5.15 2.01 -1.26 -5.11 115.64 119.56 2hwt s THR 52 Ca 0.62 -0.90 -0.19 0.00 0.31 0.00 0.00 61.69 61.53 2hwt s THR 52 Cb 0.36 -2.63 0.26 0.00 0.01 0.00 0.00 72.50 70.50 2hwt s THR 52 CO -0.15 0.18 1.26 -1.54 -0.69 0.00 0.00 174.62 173.67 2hwt n SER 53 N 4.73 -0.78 -0.10 3.53 3.41 -1.26 -4.82 113.62 118.34 2hwt n SER 53 Ca -0.16 -1.37 0.25 0.00 -0.26 0.00 0.00 58.87 57.33 2hwt n SER 53 Cb 0.47 -1.03 0.71 0.00 -0.26 0.00 0.00 64.21 64.10 2hwt n SER 53 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 2hwt h LEU 54 N 0.00 0.00 -1.68 1.04 5.85 -2.00 0.11 115.31 118.63 2hwt h LEU 54 Ca -0.43 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.43 2hwt h LEU 54 Cb 1.23 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.22 2hwt h LEU 54 CO 0.29 0.00 0.46 0.00 -0.34 0.00 0.00 178.44 178.86 2hwt h ALA 55 N 1.64 2.19 -0.10 1.25 0.00 -1.98 0.40 119.26 122.66 2hwt h ALA 55 Ca 0.35 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.17 2hwt h ALA 55 Cb 1.38 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.13 2hwt h ALA 55 CO -0.00 -0.37 -0.23 0.78 0.00 0.00 0.00 179.25 179.42 2hwt h GLY 56 N 0.32 0.36 0.57 0.00 0.00 -1.09 -2.77 103.07 100.45 2hwt h GLY 56 Ca 0.33 -0.44 -0.04 0.00 0.00 0.00 0.00 47.33 47.18 2hwt h GLY 56 CO -0.09 0.40 -0.11 -0.33 0.00 0.00 0.00 176.54 176.41 2hwt h MET 57 N -0.13 0.17 -0.80 4.80 2.07 -1.41 -3.15 114.93 116.47 2hwt h MET 57 Ca -0.00 -0.11 0.18 0.00 -2.07 0.00 0.00 59.70 57.70 2hwt h MET 57 Cb 0.84 0.01 -0.05 0.00 -1.87 0.00 0.00 31.60 30.53 2hwt h MET 57 CO 0.05 0.70 0.54 -0.22 1.07 0.00 0.00 176.91 179.05 2hwt h LYS 58 N -0.34 0.33 -0.48 1.72 3.64 -0.34 0.16 116.57 121.26 2hwt h LYS 58 Ca 0.00 -0.02 0.09 0.00 -1.27 0.00 0.00 60.65 59.45 2hwt h LYS 58 Cb 0.70 -0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.41 2hwt h LYS 58 CO 0.02 0.22 0.33 0.87 -2.27 0.00 0.00 179.45 178.62 2hwt h LYS 59 N 0.34 0.28 0.20 1.90 1.57 -1.44 -1.61 116.57 117.81 2hwt h LYS 59 Ca 0.40 -0.02 -0.33 0.00 -1.87 0.00 0.00 60.65 58.84 2hwt h LYS 59 Cb 1.06 -0.06 0.02 0.00 0.08 0.00 0.00 32.23 33.33 2hwt h LYS 59 CO -0.12 0.18 -1.52 -0.07 -0.57 0.00 0.00 179.45 177.36 2hwt h LEU 60 N 0.29 0.68 -6.70 2.94 4.07 -0.80 -3.39 115.31 112.39 2hwt h LEU 60 Ca 0.22 -0.80 -0.61 0.00 0.08 0.00 0.00 57.88 56.77 2hwt h LEU 60 Cb 0.50 -0.22 -0.42 0.00 1.08 0.00 0.00 40.66 41.60 2hwt h LEU 60 CO -0.05 1.64 -0.58 -0.38 -1.08 0.00 0.00 178.44 177.99 2hwt n ILE 61 N -3.63 1.94 -2.04 1.22 2.08 -0.70 -5.05 119.36 113.18 2hwt n ILE 61 Ca -0.17 -5.02 -0.38 0.00 0.56 0.00 0.00 62.75 57.74 2hwt n ILE 61 Cb 1.08 -2.15 -0.03 0.00 -0.75 0.00 0.00 39.64 37.79 2hwt n ILE 61 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 2hwt s PRO 62 N -1.90 2.63 0.00 0.38 0.04 -0.69 -2.71 135.00 132.75 2hwt s PRO 62 Ca 0.31 0.62 0.00 0.00 0.04 0.00 0.00 61.00 61.97 2hwt s PRO 62 Cb 0.04 -4.39 0.00 0.00 0.04 0.00 0.00 34.50 30.19 2hwt s PRO 62 CO -0.10 -2.73 0.00 0.41 0.04 0.00 0.00 177.00 174.62 2hwt n GLY 63 N 5.70 1.91 3.55 0.56 0.00 -1.26 -5.14 105.19 110.51 2hwt n GLY 63 Ca 0.20 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.97 2hwt n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hwt s ALA 64 N -2.00 2.97 -0.40 4.61 0.00 -1.10 -4.92 121.76 120.93 2hwt s ALA 64 Ca 0.00 -2.08 -0.18 0.00 0.00 0.00 0.00 51.96 49.70 2hwt s ALA 64 Cb 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 23.12 23.06 2hwt s ALA 64 CO 0.00 0.08 0.47 -1.58 0.00 0.00 0.00 175.76 174.73 2hwt s HIS 65 N -2.60 3.16 0.23 0.00 2.46 -1.14 -4.96 115.29 112.44 2hwt s HIS 65 Ca 0.33 -0.18 0.08 0.00 0.47 0.00 0.00 55.06 55.76 2hwt s HIS 65 Cb 0.02 -2.94 -0.04 0.00 -0.13 0.00 0.00 32.58 29.49 2hwt s HIS 65 CO 0.17 -0.66 0.07 -0.06 -2.47 0.00 0.00 174.74 171.78 2hwt s PHE 66 N 2.28 2.88 -0.23 3.88 0.40 -1.26 -0.87 117.98 125.06 2hwt s PHE 66 Ca 0.15 -0.16 -0.03 0.00 -0.60 0.00 0.00 56.93 56.29 2hwt s PHE 66 Cb -0.16 -1.32 0.12 0.00 0.51 0.00 0.00 43.02 42.17 2hwt s PHE 66 CO 0.14 0.56 0.36 -2.00 0.70 0.00 0.00 175.22 174.98 2hwt s GLU 67 N -3.52 0.31 -0.20 0.44 2.12 -0.62 -4.97 118.70 112.26 2hwt s GLU 67 Ca 0.31 0.56 0.15 0.00 0.36 0.00 0.00 54.97 56.35 2hwt s GLU 67 Cb -0.08 -0.46 0.76 0.00 0.26 0.00 0.00 34.13 34.61 2hwt s GLU 67 CO 0.21 -0.58 1.68 1.17 -0.54 0.00 0.00 175.26 177.20 2hwt n LYS 68 N 5.36 4.42 -0.05 4.30 4.81 -1.26 -3.29 118.16 132.45 2hwt n LYS 68 Ca -0.04 -3.07 0.06 0.00 -0.87 0.00 0.00 58.31 54.39 2hwt n LYS 68 Cb 0.50 -2.13 0.28 0.00 0.02 0.00 0.00 35.03 33.70 2hwt n LYS 68 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2hwt n ARG 69 N 0.58 1.27 -2.47 1.64 1.74 -1.26 -4.91 116.66 113.25 2hwt n ARG 69 Ca 0.26 -0.42 -0.02 0.00 -0.77 0.00 0.00 57.85 56.90 2hwt n ARG 69 Cb 1.10 -1.22 0.01 0.00 -1.02 0.00 0.00 32.46 31.33 2hwt n ARG 69 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 2hwt n ARG 70 N -0.27 -0.94 -0.25 5.56 0.63 -1.26 -4.87 116.66 115.25 2hwt n ARG 70 Ca 0.10 0.94 0.31 0.00 -0.92 0.00 0.00 57.85 58.29 2hwt n ARG 70 Cb 0.13 -4.08 0.73 0.00 0.45 0.00 0.00 32.46 29.69 2hwt n ARG 70 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 2hwt h GLY 71 N 0.03 0.05 -1.75 5.14 0.00 -1.89 -3.33 103.07 101.31 2hwt h GLY 71 Ca -0.10 -0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 2hwt h GLY 71 CO 0.20 -0.00 -0.05 -0.37 0.00 0.00 0.00 176.54 176.32 2hwt n THR 72 N -4.24 0.00 -2.84 4.70 5.66 -1.26 -5.09 114.28 111.21 2hwt n THR 72 Ca 0.22 -0.05 0.00 0.00 -3.05 0.00 0.00 64.05 61.17 2hwt n THR 72 Cb 1.09 0.22 0.00 0.00 -1.55 0.00 0.00 70.33 70.08 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 2hwt n GLN 73 N -0.07 0.00 0.00 1.09 7.27 -1.25 -2.54 117.38 121.87 2hwt n GLN 73 Ca -0.04 0.00 0.06 0.00 0.07 0.00 0.00 57.00 57.08 2hwt n GLN 73 Cb 0.39 0.00 0.26 0.00 2.41 0.00 0.00 30.24 33.30 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2hwt n GLY 74 N 0.00 -0.81 0.34 1.69 0.00 -1.26 -2.81 105.19 102.35 2hwt n GLY 74 Ca 0.00 -0.05 0.17 0.00 0.00 0.00 0.00 46.02 46.15 2hwt n GLY 74 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2hwt h GLU 75 N 0.00 0.00 0.00 1.61 4.57 -1.96 0.14 114.58 118.94 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2hwt h GLU 75 Cb 0.16 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.75 2hwt h GLU 75 CO 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 179.01 177.83 2hwt n ALA 76 N -2.36 1.24 0.29 2.92 0.00 -1.12 -1.62 120.51 119.85 2hwt n ALA 76 Ca 0.02 0.17 0.18 0.00 0.00 0.00 0.00 53.44 53.81 2hwt n ALA 76 Cb 0.35 -1.34 0.85 0.00 0.00 0.00 0.00 19.45 19.30 2hwt n ALA 76 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.43 -0.99 0.29 114.38 116.11 2hwt h ARG 77 Ca 0.00 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 2hwt h ARG 77 Cb 0.12 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.66 2hwt h ARG 77 CO 0.00 0.04 -1.48 0.00 -1.51 0.00 0.00 179.97 177.01 2hwt n ALA 78 N -2.13 2.24 0.02 2.80 0.00 -0.64 -4.59 120.51 118.20 2hwt n ALA 78 Ca -0.01 -0.31 -0.13 0.00 0.00 0.00 0.00 53.44 52.99 2hwt n ALA 78 Cb 0.23 -0.25 -0.14 0.00 0.00 0.00 0.00 19.45 19.29 2hwt n ALA 78 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.50 176.58 2hwt h TYR 79 N 0.00 0.21 -0.46 0.00 3.20 -1.29 -3.50 116.97 115.13 2hwt h TYR 79 Ca -0.05 -0.15 0.00 0.00 3.14 0.00 0.00 58.73 61.66 2hwt h TYR 79 Cb 0.68 -0.01 0.00 0.00 1.54 0.00 0.00 36.73 38.95 2hwt h TYR 79 CO 0.00 1.22 0.00 0.43 -1.64 0.00 0.00 178.16 178.17 2hwt n SER 80 N -3.28 -1.37 -1.70 -2.11 7.64 1.00 -4.88 113.62 108.91 2hwt n SER 80 Ca -0.16 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.72 2hwt n SER 80 Cb 1.03 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.23 2hwt n SER 80 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 2hwt n MET 81 N 0.00 1.59 -1.47 1.43 0.00 -1.26 -4.97 117.12 112.43 2hwt n MET 81 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 57.70 57.25 2hwt n MET 81 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 33.22 33.13 2hwt n MET 81 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 2hwt n LYS 82 N -0.61 0.63 0.01 0.03 5.02 -1.26 -4.78 118.16 117.21 2hwt n LYS 82 Ca 0.00 0.10 -0.00 0.00 -2.02 0.00 0.00 58.31 56.38 2hwt n LYS 82 Cb 0.00 -2.33 0.30 0.00 -0.02 0.00 0.00 35.03 32.98 2hwt n LYS 82 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2hwt h GLU 83 N 13.87 0.49 -0.03 1.97 5.08 -1.93 -1.81 114.58 132.21 2hwt h GLU 83 Ca -0.18 -0.11 0.01 0.00 -1.00 0.00 0.00 59.36 58.08 2hwt h GLU 83 Cb 1.31 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.49 2hwt h GLU 83 CO 1.18 0.55 0.11 -0.44 -1.00 0.00 0.00 179.01 179.40 2hwt h ASP 84 N 0.47 0.00 -0.14 1.42 3.32 -2.01 0.67 116.42 120.13 2hwt h ASP 84 Ca 0.10 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.15 2hwt h ASP 84 Cb 0.36 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.91 2hwt h ASP 84 CO 0.01 0.00 0.00 0.35 -1.72 0.00 0.00 179.24 177.88 2hwt n THR 85 N -3.26 0.78 -1.67 0.35 -2.24 -0.74 -5.02 114.28 102.49 2hwt n THR 85 Ca -0.02 -0.89 -0.43 0.00 -2.27 0.00 0.00 64.05 60.44 2hwt n THR 85 Cb 0.18 0.63 -0.03 0.00 -2.10 0.00 0.00 70.33 69.02 2hwt n THR 85 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 2hwt n ARG 86 N 0.09 2.79 -0.08 -0.78 0.63 0.22 -0.09 116.66 119.45 2hwt n ARG 86 Ca 0.05 1.02 -0.12 0.00 -0.92 0.00 0.00 57.85 57.88 2hwt n ARG 86 Cb 0.30 -2.96 -0.07 0.00 0.45 0.00 0.00 32.46 30.18 2hwt n ARG 86 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 2hwt n LEU 87 N 7.20 2.61 -4.07 6.15 0.00 -0.07 -4.78 117.00 124.03 2hwt n LEU 87 Ca 0.20 -0.02 -0.12 0.00 0.00 0.00 0.00 56.01 56.06 2hwt n LEU 87 Cb 0.39 -0.54 -0.05 0.00 0.00 0.00 0.00 43.42 43.22 2hwt n LEU 87 CO 0.68 0.68 0.10 -0.70 0.00 0.00 0.00 177.39 178.15 2hwt s GLU 88 N -2.31 1.68 0.46 1.96 2.56 0.89 -4.96 118.70 118.97 2hwt s GLU 88 Ca -0.22 -1.56 0.00 0.00 0.00 0.00 0.00 54.97 53.19 2hwt s GLU 88 Cb 0.06 0.43 0.00 0.00 2.00 0.00 0.00 34.13 36.62 2hwt s GLU 88 CO 0.35 -0.68 0.00 0.41 -0.56 0.00 0.00 175.26 174.78 2hwt n GLY 89 N -0.46 -1.93 3.64 -1.50 0.00 -1.26 -2.83 105.19 100.85 2hwt n GLY 89 Ca 0.00 -1.76 -0.29 0.00 0.00 0.00 0.00 46.02 43.97 2hwt n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2hwt s PRO 90 N -0.03 -0.39 -0.03 1.61 0.04 -1.26 -5.02 135.00 129.92 2hwt s PRO 90 Ca 0.00 0.23 -0.02 0.00 0.04 0.00 0.00 61.00 61.25 2hwt s PRO 90 Cb 0.00 -1.67 0.02 0.00 0.04 0.00 0.00 34.50 32.89 2hwt s PRO 90 CO 0.00 -3.22 0.07 -1.58 0.04 0.00 0.00 177.00 172.31 2hwt s TRP 91 N -2.99 -0.05 -0.05 0.56 0.51 -0.92 -5.00 118.94 111.00 2hwt s TRP 91 Ca 0.68 0.21 0.06 0.00 -2.12 0.00 0.00 56.10 54.93 2hwt s TRP 91 Cb -0.15 -0.08 -0.02 0.00 -0.81 0.00 0.00 33.47 32.42 2hwt s TRP 91 CO 0.57 -0.07 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.49 2hwt s GLU 92 N 0.57 2.45 0.09 4.98 8.01 -1.26 -2.43 118.70 131.10 2hwt s GLU 92 Ca -0.04 -0.87 -0.03 0.00 0.01 0.00 0.00 54.97 54.04 2hwt s GLU 92 Cb -0.06 -2.18 -0.03 0.00 -4.31 0.00 0.00 34.13 27.54 2hwt s GLU 92 CO -0.02 0.47 0.06 0.71 0.01 0.00 0.00 175.26 176.49 2hwt s TYR 93 N -0.37 0.55 0.00 1.61 2.02 0.89 -5.00 117.35 117.05 2hwt s TYR 93 Ca 0.03 -1.01 0.00 0.00 -0.37 0.00 0.00 57.07 55.72 2hwt s TYR 93 Cb -0.12 -0.33 0.00 0.00 -0.40 0.00 0.00 41.96 41.11 2hwt s TYR 93 CO 0.02 -0.48 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.01 -0.30 0.00 0.71 0.00 -1.26 -0.55 105.19 103.79 2hwt n GLY 94 Ca -0.11 -1.65 0.00 0.00 0.00 0.00 0.00 46.02 44.26 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11