#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 4.54 0.30 0.00 1.81 -1.26 -5.03 118.95 119.31 2hwt s ARG 3 Ca 0.00 1.66 -0.10 0.00 -1.72 0.00 0.00 55.73 55.57 2hwt s ARG 3 Cb 0.00 -3.34 -0.07 0.00 -0.45 0.00 0.00 34.95 31.09 2hwt s ARG 3 CO 0.00 -0.04 0.64 -0.65 -0.68 0.00 0.00 175.30 174.56 2hwt s GLN 4 N 0.37 3.80 0.24 3.54 -0.21 -1.26 -5.10 119.66 121.04 2hwt s GLN 4 Ca 0.53 0.34 0.09 0.00 0.02 0.00 0.00 55.36 56.33 2hwt s GLN 4 Cb -0.27 -2.54 -0.04 0.00 1.00 0.00 0.00 33.01 31.15 2hwt s GLN 4 CO 0.31 0.18 0.01 0.14 -2.12 0.00 0.00 175.29 173.81 2hwt s VAL 5 N -2.04 3.58 0.30 1.09 -7.23 -1.26 -5.13 120.40 109.72 2hwt s VAL 5 Ca 0.49 -1.73 -0.13 0.00 -1.81 0.00 0.00 61.98 58.80 2hwt s VAL 5 Cb -0.11 -2.88 -0.08 0.00 0.56 0.00 0.00 36.38 33.87 2hwt s VAL 5 CO 0.25 -0.29 0.69 -0.63 -0.31 0.00 0.00 175.10 174.81 2hwt s ILE 6 N -2.11 4.75 0.59 -0.62 1.09 -1.26 -5.01 121.20 118.63 2hwt s ILE 6 Ca 0.30 0.80 -0.14 0.00 -1.10 0.00 0.00 60.65 60.51 2hwt s ILE 6 Cb -0.07 -3.62 -0.04 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.20 -0.17 1.03 0.00 -0.10 0.00 0.00 174.94 175.89 2hwt s TRP 8 N -2.79 3.17 -0.29 0.00 0.52 0.84 -4.84 118.94 115.54 2hwt s TRP 8 Ca 0.59 -0.74 -0.12 0.00 0.02 0.00 0.00 56.10 55.85 2hwt s TRP 8 Cb -0.13 -2.32 -0.04 0.00 -1.15 0.00 0.00 33.47 29.84 2hwt s TRP 8 CO 0.42 -0.51 0.22 0.00 0.02 0.00 0.00 176.95 177.11 2hwt s PHE 10 N 1.79 1.19 -0.08 0.00 -0.71 -1.21 -1.54 117.98 117.42 2hwt s PHE 10 Ca 0.08 -0.97 -0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.16 -0.67 0.03 0.00 -1.21 0.00 0.00 43.02 41.00 2hwt s PHE 10 CO 0.11 -0.16 -0.03 0.99 -1.34 0.00 0.00 175.22 174.79 2hwt s THR 11 N -3.60 0.60 -0.24 -4.49 2.01 0.22 -3.66 115.64 106.48 2hwt s THR 11 Ca 0.22 -0.05 -0.05 0.00 0.31 0.00 0.00 61.69 62.12 2hwt s THR 11 Cb 0.06 -0.69 -0.01 0.00 0.01 0.00 0.00 72.50 71.87 2hwt s THR 11 CO 0.03 0.29 0.00 -0.22 -0.69 0.00 0.00 174.62 174.02 2hwt s LEU 12 N 1.69 3.22 -0.16 4.42 2.96 0.75 -2.81 118.68 128.75 2hwt s LEU 12 Ca 0.02 -0.47 -0.08 0.00 -0.22 0.00 0.00 54.13 53.38 2hwt s LEU 12 Cb -0.13 -1.79 -0.04 0.00 0.50 0.00 0.00 46.19 44.72 2hwt s LEU 12 CO -0.05 -0.07 0.12 0.54 -1.32 0.00 0.00 176.35 175.57 2hwt s ASN 13 N 1.49 6.18 -0.92 3.68 2.20 -1.26 0.03 114.94 126.33 2hwt s ASN 13 Ca 0.05 0.31 -0.08 0.00 -0.94 0.00 0.00 52.86 52.20 2hwt s ASN 13 Cb -0.15 -2.04 -0.01 0.00 -2.00 0.00 0.00 41.25 37.05 2hwt s ASN 13 CO -0.01 0.29 0.72 0.59 -2.94 0.00 0.00 177.10 175.74 2hwt n ASN 14 N 2.81 -6.01 -4.13 3.54 3.02 -1.01 -4.97 115.26 108.51 2hwt n ASN 14 Ca -0.18 -0.70 -0.29 0.00 -0.03 0.00 0.00 54.58 53.38 2hwt n ASN 14 Cb 0.53 -3.55 0.22 0.00 -0.61 0.00 0.00 39.78 36.37 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 -4.71 -0.66 0.00 3.52 0.04 -1.26 -5.01 135.00 126.92 2hwt s PRO 15 Ca 0.19 0.14 0.00 0.00 0.04 0.00 0.00 61.00 61.37 2hwt s PRO 15 Cb -0.07 -1.64 0.00 0.00 0.04 0.00 0.00 34.50 32.83 2hwt s PRO 15 CO 0.83 -3.38 0.25 -0.11 0.04 0.00 0.00 177.00 174.63 2hwt n LEU 16 N -4.56 0.50 -3.63 -3.56 7.94 -1.26 -5.07 117.00 107.36 2hwt n LEU 16 Ca 0.10 -0.70 -0.02 0.00 -1.11 0.00 0.00 56.01 54.27 2hwt n LEU 16 Cb 0.59 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.52 2hwt n LEU 16 CO 0.50 0.13 1.16 -0.94 -1.11 0.00 0.00 177.39 177.12 2hwt s SER 17 N -0.40 -0.03 0.71 1.96 1.04 -1.26 -5.17 113.70 110.56 2hwt s SER 17 Ca 0.00 -0.00 -0.13 0.00 0.48 0.00 0.00 55.95 56.30 2hwt s SER 17 Cb 0.00 0.03 0.03 0.00 0.10 0.00 0.00 66.02 66.18 2hwt s SER 17 CO 0.00 -0.05 1.10 -2.16 0.98 0.00 0.00 173.24 173.11 2hwt s PRO 18 N -2.10 2.54 0.81 4.02 0.04 -1.26 -5.05 135.00 134.01 2hwt s PRO 18 Ca 0.12 1.28 -0.11 0.00 0.04 0.00 0.00 61.00 62.32 2hwt s PRO 18 Cb -0.01 -1.93 0.09 0.00 0.04 0.00 0.00 34.50 32.70 2hwt s PRO 18 CO -0.03 -1.44 1.17 -0.51 0.04 0.00 0.00 177.00 176.23 2hwt s LEU 19 N -5.37 2.58 0.07 -3.56 1.43 -1.26 -5.11 118.68 107.46 2hwt s LEU 19 Ca 0.64 0.67 -0.12 0.00 -1.03 0.00 0.00 54.13 54.29 2hwt s LEU 19 Cb -0.19 -3.14 0.01 0.00 0.03 0.00 0.00 46.19 42.91 2hwt s LEU 19 CO 0.48 -1.94 0.27 -0.94 0.23 0.00 0.00 176.35 174.45 2hwt s SER 20 N -4.60 -0.04 0.69 2.29 1.04 -1.26 -5.15 113.70 106.67 2hwt s SER 20 Ca 0.63 -0.39 -0.17 0.00 0.48 0.00 0.00 55.95 56.50 2hwt s SER 20 Cb -0.10 0.36 0.02 0.00 0.10 0.00 0.00 66.02 66.40 2hwt s SER 20 CO 0.49 -0.68 1.26 -0.22 0.98 0.00 0.00 173.24 175.06 2hwt s LEU 21 N -2.45 3.45 -0.05 2.42 2.96 -1.26 -5.02 118.68 118.72 2hwt s LEU 21 Ca -0.00 2.52 0.04 0.00 -0.22 0.00 0.00 54.13 56.46 2hwt s LEU 21 Cb 0.01 -4.61 -0.02 0.00 0.50 0.00 0.00 46.19 42.07 2hwt s LEU 21 CO -0.07 -2.17 -0.16 -2.28 -1.32 0.00 0.00 176.35 170.35 2hwt s HIS 22 N -1.65 2.67 0.45 5.38 5.65 -1.26 -5.00 115.29 121.52 2hwt s HIS 22 Ca 0.79 -0.24 0.33 0.00 0.25 0.00 0.00 55.06 56.18 2hwt s HIS 22 Cb -0.34 -1.64 1.71 0.00 -1.18 0.00 0.00 32.58 31.13 2hwt s HIS 22 CO 0.43 0.12 2.15 0.22 -0.65 0.00 0.00 174.74 177.00 2hwt h ASP 23 N 5.50 0.00 0.22 9.88 3.58 -2.02 -2.63 116.42 130.96 2hwt h ASP 23 Ca -0.44 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 56.66 2hwt h ASP 23 Cb 1.16 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.21 2hwt h ASP 23 CO 0.50 0.06 -1.75 0.28 -2.88 0.00 0.00 179.24 175.45 2hwt h SER 24 N 0.00 0.56 -2.57 2.28 0.02 -1.99 -3.47 113.55 108.38 2hwt h SER 24 Ca -0.00 -0.87 -0.21 0.00 -0.84 0.00 0.00 61.79 59.87 2hwt h SER 24 Cb 0.25 -0.18 0.10 0.00 0.14 0.00 0.00 62.40 62.70 2hwt h SER 24 CO 0.01 1.74 0.10 1.15 -1.14 0.00 0.00 176.83 178.69 2hwt n MET 25 N -3.55 -1.76 0.00 3.45 0.00 -0.99 -2.30 117.12 111.96 2hwt n MET 25 Ca -0.24 -0.93 0.00 0.00 0.00 0.00 0.00 57.70 56.52 2hwt n MET 25 Cb 1.07 -0.80 0.00 0.00 0.00 0.00 0.00 33.22 33.49 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 -3.03 0.31 -4.07 3.17 4.01 -0.92 -4.61 118.16 113.02 2hwt n LYS 26 Ca 0.08 0.00 -0.13 0.00 -0.51 0.00 0.00 58.31 57.75 2hwt n LYS 26 Cb 0.30 -0.84 -0.12 0.00 -0.51 0.00 0.00 35.03 33.86 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -1.11 0.00 0.00 177.40 175.82 2hwt s TYR 27 N -1.67 0.63 -0.09 2.13 5.04 -1.23 -2.34 117.35 119.81 2hwt s TYR 27 Ca 0.00 -0.44 0.02 0.00 -2.44 0.00 0.00 57.07 54.20 2hwt s TYR 27 Cb 0.00 -0.38 0.02 0.00 0.35 0.00 0.00 41.96 41.95 2hwt s TYR 27 CO 0.00 -0.08 -0.13 -1.17 -1.34 0.00 0.00 175.55 172.84 2hwt s LEU 28 N -1.37 1.60 -0.04 6.97 2.96 -0.02 -3.33 118.68 125.45 2hwt s LEU 28 Ca -0.09 -0.34 -0.01 0.00 -0.22 0.00 0.00 54.13 53.47 2hwt s LEU 28 Cb -0.09 -0.92 0.03 0.00 0.50 0.00 0.00 46.19 45.71 2hwt s LEU 28 CO 0.00 0.01 0.05 -0.69 -1.32 0.00 0.00 176.35 174.39 2hwt s VAL 29 N 0.93 -0.04 0.08 1.68 1.01 -1.17 -0.10 120.40 122.79 2hwt s VAL 29 Ca -0.09 0.35 -0.16 0.00 0.00 0.00 0.00 61.98 62.07 2hwt s VAL 29 Cb -0.15 -0.17 0.03 0.00 0.00 0.00 0.00 36.38 36.09 2hwt s VAL 29 CO 0.00 0.17 0.38 -0.72 0.00 0.00 0.00 175.10 174.93 2hwt s TYR 30 N 1.88 -0.19 0.05 5.22 1.13 -1.07 -2.01 117.35 122.35 2hwt s TYR 30 Ca 0.01 0.01 -0.07 0.00 -1.41 0.00 0.00 57.07 55.62 2hwt s TYR 30 Cb -0.12 0.20 -0.01 0.00 -1.10 0.00 0.00 41.96 40.93 2hwt s TYR 30 CO -0.03 -0.61 0.13 -1.14 -2.51 0.00 0.00 175.55 171.39 2hwt s GLN 31 N -3.06 0.66 -0.06 -3.49 0.74 0.11 -2.48 119.66 112.08 2hwt s GLN 31 Ca -0.02 -0.79 -0.13 0.00 0.05 0.00 0.00 55.36 54.48 2hwt s GLN 31 Cb 0.01 0.26 -0.05 0.00 1.10 0.00 0.00 33.01 34.33 2hwt s GLN 31 CO -0.07 -0.18 0.32 0.99 -0.55 0.00 0.00 175.29 175.81 2hwt s THR 32 N -2.91 5.20 0.11 -0.34 2.01 -1.16 -2.19 115.64 116.36 2hwt s THR 32 Ca -0.02 0.64 0.02 0.00 0.31 0.00 0.00 61.69 62.64 2hwt s THR 32 Cb 0.01 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 2hwt s THR 32 CO -0.06 0.56 -0.08 -1.61 -0.69 0.00 0.00 174.62 172.74 2hwt s GLU 33 N -0.80 0.90 -0.11 4.92 2.02 -0.97 -0.10 118.70 124.56 2hwt s GLU 33 Ca 0.20 -1.37 -0.06 0.00 0.02 0.00 0.00 54.97 53.76 2hwt s GLU 33 Cb -0.15 -0.32 -0.04 0.00 0.10 0.00 0.00 34.13 33.72 2hwt s GLU 33 CO 0.09 0.01 0.13 -1.14 0.02 0.00 0.00 175.26 174.37 2hwt s GLN 34 N -3.81 3.39 0.00 1.61 0.74 0.37 -2.38 119.66 119.57 2hwt s GLN 34 Ca 0.13 -0.17 0.00 0.00 0.05 0.00 0.00 55.36 55.37 2hwt s GLN 34 Cb 0.05 -3.14 0.00 0.00 1.10 0.00 0.00 33.01 31.01 2hwt s GLN 34 CO -0.03 0.77 0.00 0.41 -0.55 0.00 0.00 175.29 175.88 2hwt n GLY 35 N 1.93 -0.28 1.88 2.59 0.00 -1.25 -4.82 105.19 105.25 2hwt n GLY 35 Ca -0.19 -1.01 -0.06 0.00 0.00 0.00 0.00 46.02 44.76 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 -0.25 -0.38 -0.86 1.61 0.00 -1.26 -4.33 120.64 115.17 2hwt n GLU 36 Ca 0.00 0.45 0.12 0.00 0.00 0.00 0.00 57.16 57.73 2hwt n GLU 36 Cb 0.00 -0.61 -0.03 0.00 0.00 0.00 0.00 31.44 30.80 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2hwt n ALA 37 N 0.54 -2.21 0.21 -1.84 0.00 -1.26 -3.91 120.51 112.03 2hwt n ALA 37 Ca -0.01 0.27 0.13 0.00 0.00 0.00 0.00 53.44 53.83 2hwt n ALA 37 Cb 0.26 -0.77 0.73 0.00 0.00 0.00 0.00 19.45 19.68 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 -0.79 0.00 -1.74 0.00 0.00 -2.03 -3.43 103.07 95.07 2hwt h GLY 38 Ca 0.02 0.00 -0.49 0.00 0.00 0.00 0.00 47.33 46.86 2hwt h GLY 38 CO 0.01 0.00 -1.11 0.70 0.00 0.00 0.00 176.54 176.14 2hwt n ASN 39 N -4.26 -2.54 -4.48 0.19 3.02 -1.25 -4.82 115.26 101.13 2hwt n ASN 39 Ca 0.00 0.04 -0.23 0.00 -0.03 0.00 0.00 54.58 54.36 2hwt n ASN 39 Cb 0.23 -0.98 -0.10 0.00 -0.61 0.00 0.00 39.78 38.31 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 1.79 0.07 2.41 -4.36 -1.26 -3.76 121.20 113.83 2hwt s ILE 40 Ca 0.54 -2.12 0.04 0.00 -0.26 0.00 0.00 60.65 58.85 2hwt s ILE 40 Cb -0.13 -2.58 -0.03 0.00 1.25 0.00 0.00 42.46 40.97 2hwt s ILE 40 CO 0.67 -0.22 -0.12 -1.38 0.24 0.00 0.00 174.94 174.13 2hwt s HIS 41 N -2.91 1.07 -0.19 1.37 -3.43 -1.00 -2.40 115.29 107.80 2hwt s HIS 41 Ca 0.31 -0.48 -0.08 0.00 -0.80 0.00 0.00 55.06 54.02 2hwt s HIS 41 Cb 0.04 -0.61 -0.04 0.00 -1.43 0.00 0.00 32.58 30.54 2hwt s HIS 41 CO 0.14 0.02 0.07 -0.06 -2.00 0.00 0.00 174.74 172.91 2hwt s PHE 42 N -1.36 3.25 0.05 0.38 0.40 0.10 -2.29 117.98 118.51 2hwt s PHE 42 Ca -0.04 0.07 -0.02 0.00 -0.60 0.00 0.00 56.93 56.35 2hwt s PHE 42 Cb -0.10 -2.11 -0.03 0.00 0.51 0.00 0.00 43.02 41.29 2hwt s PHE 42 CO 0.02 0.12 -0.01 -0.65 0.70 0.00 0.00 175.22 175.40 2hwt s GLN 43 N 0.50 0.58 0.00 0.44 -0.21 -0.93 -0.17 119.66 119.86 2hwt s GLN 43 Ca 0.04 -1.09 0.00 0.00 0.02 0.00 0.00 55.36 54.32 2hwt s GLN 43 Cb -0.13 0.20 0.00 0.00 1.00 0.00 0.00 33.01 34.09 2hwt s GLN 43 CO 0.01 -0.11 0.00 0.41 -2.12 0.00 0.00 175.29 173.47 2hwt n GLY 44 N 0.35 -1.54 3.21 3.09 0.00 -1.24 0.07 105.19 109.13 2hwt n GLY 44 Ca -0.16 -1.27 -0.31 0.00 0.00 0.00 0.00 46.02 44.28 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 -2.79 2.43 -0.09 1.61 1.13 -0.85 -3.35 117.35 115.43 2hwt s TYR 45 Ca 0.00 -0.93 0.03 0.00 -1.41 0.00 0.00 57.07 54.75 2hwt s TYR 45 Cb 0.00 -1.63 0.01 0.00 -1.10 0.00 0.00 41.96 39.24 2hwt s TYR 45 CO 0.00 -0.36 -0.17 0.42 -2.51 0.00 0.00 175.55 172.93 2hwt s ILE 46 N 0.25 1.58 -0.27 -3.49 1.01 -0.27 -3.02 121.20 116.99 2hwt s ILE 46 Ca -0.15 -0.72 -0.09 0.00 0.00 0.00 0.00 60.65 59.69 2hwt s ILE 46 Cb -0.17 -1.41 -0.04 0.00 0.01 0.00 0.00 42.46 40.86 2hwt s ILE 46 CO 0.07 0.45 0.14 -1.61 0.00 0.00 0.00 174.94 174.00 2hwt s GLU 47 N 0.69 3.77 0.98 2.79 2.02 -1.21 -0.11 118.70 127.62 2hwt s GLU 47 Ca -0.13 -0.42 -0.16 0.00 0.02 0.00 0.00 54.97 54.28 2hwt s GLU 47 Cb -0.16 -3.52 0.22 0.00 0.10 0.00 0.00 34.13 30.78 2hwt s GLU 47 CO 0.03 -0.21 1.33 -1.33 0.02 0.00 0.00 175.26 175.11 2hwt n MET 48 N 5.00 -1.27 0.20 1.61 2.81 -1.26 -2.17 117.12 122.04 2hwt n MET 48 Ca -0.15 -2.10 -0.17 0.00 -1.81 0.00 0.00 57.70 53.47 2hwt n MET 48 Cb 0.51 -1.36 -0.09 0.00 -0.71 0.00 0.00 33.22 31.58 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 -0.80 0.00 0.03 3.64 -1.71 -3.40 116.57 114.33 2hwt h LYS 49 Ca -0.43 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 2hwt h LYS 49 Cb 1.20 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 33.20 2hwt h LYS 49 CO 0.31 -0.54 0.00 1.63 -2.27 0.00 0.00 179.45 178.58 2hwt n LYS 50 N -5.51 0.00 -1.29 1.90 5.02 -1.26 -4.97 118.16 112.05 2hwt n LYS 50 Ca -0.10 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 55.96 2hwt n LYS 50 Cb 0.42 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 35.41 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 2.21 -3.76 1.97 3.00 -1.26 -4.88 116.66 113.94 2hwt n ARG 51 Ca 0.00 -2.10 -0.37 0.00 -0.00 0.00 0.00 57.85 55.37 2hwt n ARG 51 Cb 0.00 -1.98 -0.13 0.00 0.00 0.00 0.00 32.46 30.36 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.63 178.62 2hwt s THR 52 N -2.30 4.01 1.07 5.15 2.01 -1.26 -5.10 115.64 119.22 2hwt s THR 52 Ca 0.50 -0.60 -0.18 0.00 0.31 0.00 0.00 61.69 61.72 2hwt s THR 52 Cb 0.34 -3.03 0.25 0.00 0.01 0.00 0.00 72.50 70.07 2hwt s THR 52 CO -0.14 0.13 1.29 -0.94 -0.69 0.00 0.00 174.62 174.26 2hwt s SER 53 N 1.52 2.18 0.54 3.53 1.04 -1.26 -4.83 113.70 116.42 2hwt s SER 53 Ca 0.03 0.26 0.29 0.00 0.48 0.00 0.00 55.95 57.01 2hwt s SER 53 Cb -0.17 -0.26 1.45 0.00 0.10 0.00 0.00 66.02 67.15 2hwt s SER 53 CO 0.02 -3.31 1.93 0.25 0.98 0.00 0.00 173.24 173.11 2hwt h LEU 54 N -2.04 0.00 -1.82 2.42 5.85 -2.00 0.97 115.31 118.68 2hwt h LEU 54 Ca -0.44 0.00 0.19 0.00 0.84 0.00 0.00 57.88 58.47 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 0.31 0.00 0.51 0.00 -0.34 0.00 0.00 178.44 178.92 2hwt h ALA 55 N 1.60 2.45 -0.12 1.25 0.00 -1.98 0.29 119.26 122.75 2hwt h ALA 55 Ca 0.33 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.16 2hwt h ALA 55 Cb 1.38 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.18 2hwt h ALA 55 CO -0.00 -0.66 -0.20 0.78 0.00 0.00 0.00 179.25 179.17 2hwt h GLY 56 N 0.16 0.37 0.56 0.00 0.00 -1.12 -2.62 103.07 100.43 2hwt h GLY 56 Ca 0.36 -0.43 -0.04 0.00 0.00 0.00 0.00 47.33 47.21 2hwt h GLY 56 CO -0.06 0.38 -0.14 -0.33 0.00 0.00 0.00 176.54 176.39 2hwt h MET 57 N -0.08 0.19 -0.67 4.80 2.07 -1.37 -3.16 114.93 116.71 2hwt h MET 57 Ca 0.01 -0.13 0.15 0.00 -2.07 0.00 0.00 59.70 57.66 2hwt h MET 57 Cb 0.77 0.02 -0.04 0.00 -1.87 0.00 0.00 31.60 30.48 2hwt h MET 57 CO 0.04 0.75 0.46 -0.22 1.07 0.00 0.00 176.91 179.01 2hwt h LYS 58 N -0.34 0.23 -0.27 1.72 3.64 -0.59 0.12 116.57 121.08 2hwt h LYS 58 Ca -0.00 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.40 2hwt h LYS 58 Cb 0.76 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.52 2hwt h LYS 58 CO 0.03 0.15 0.18 -0.22 -2.27 0.00 0.00 179.45 177.32 2hwt h LYS 59 N 0.24 0.20 0.20 1.90 3.64 -1.43 0.35 116.57 121.67 2hwt h LYS 59 Ca 0.32 -0.01 -0.32 0.00 -1.27 0.00 0.00 60.65 59.38 2hwt h LYS 59 Cb 0.94 -0.05 0.03 0.00 -0.41 0.00 0.00 32.23 32.75 2hwt h LYS 59 CO -0.07 0.13 -1.38 -0.07 -2.27 0.00 0.00 179.45 175.79 2hwt h LEU 60 N 0.21 0.79 -6.20 5.20 4.07 -0.86 -3.41 115.31 115.10 2hwt h LEU 60 Ca 0.11 -0.81 -0.57 0.00 0.08 0.00 0.00 57.88 56.70 2hwt h LEU 60 Cb 0.20 -0.25 -0.38 0.00 1.08 0.00 0.00 40.66 41.31 2hwt h LEU 60 CO -0.02 1.63 -1.01 -0.38 -1.08 0.00 0.00 178.44 177.57 2hwt n ILE 61 N -3.71 -1.02 -2.05 1.22 -0.00 -0.78 -5.05 119.36 107.98 2hwt n ILE 61 Ca -0.15 -3.56 -0.39 0.00 -0.00 0.00 0.00 62.75 58.65 2hwt n ILE 61 Cb 1.06 -1.68 -0.03 0.00 -0.00 0.00 0.00 39.64 38.99 2hwt n ILE 61 CO 0.00 0.00 0.00 -2.16 -0.00 0.00 0.00 176.55 174.39 2hwt s PRO 62 N -0.34 2.80 0.00 0.38 0.04 0.12 -3.84 135.00 134.16 2hwt s PRO 62 Ca 0.34 0.77 0.00 0.00 0.04 0.00 0.00 61.00 62.15 2hwt s PRO 62 Cb 0.08 -4.34 0.00 0.00 0.04 0.00 0.00 34.50 30.29 2hwt s PRO 62 CO -0.17 -2.52 0.00 0.41 0.04 0.00 0.00 177.00 174.76 2hwt n GLY 63 N 5.62 0.55 3.40 0.56 0.00 -1.26 -5.11 105.19 108.95 2hwt n GLY 63 Ca 0.21 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.11 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 -0.32 0.60 -0.39 4.61 0.00 -1.25 -4.92 121.76 120.08 2hwt s ALA 64 Ca 0.00 -1.37 -0.18 0.00 0.00 0.00 0.00 51.96 50.40 2hwt s ALA 64 Cb 0.00 1.24 0.01 0.00 0.00 0.00 0.00 23.12 24.37 2hwt s ALA 64 CO 0.00 -0.73 0.51 -1.58 0.00 0.00 0.00 175.76 173.96 2hwt s HIS 65 N -3.89 3.15 0.24 0.00 2.46 -1.12 -4.97 115.29 111.15 2hwt s HIS 65 Ca 0.31 -0.08 0.09 0.00 0.47 0.00 0.00 55.06 55.86 2hwt s HIS 65 Cb 0.03 -3.00 -0.04 0.00 -0.13 0.00 0.00 32.58 29.43 2hwt s HIS 65 CO 0.13 -0.67 -0.02 -0.06 -2.47 0.00 0.00 174.74 171.65 2hwt s PHE 66 N 2.39 2.70 -0.23 3.88 0.40 -1.26 -0.61 117.98 125.24 2hwt s PHE 66 Ca 0.17 -0.21 -0.07 0.00 -0.60 0.00 0.00 56.93 56.22 2hwt s PHE 66 Cb -0.16 -1.23 0.11 0.00 0.51 0.00 0.00 43.02 42.25 2hwt s PHE 66 CO 0.15 0.59 0.49 -1.21 0.70 0.00 0.00 175.22 175.93 2hwt s GLU 67 N -3.43 0.41 -0.00 0.44 2.02 -0.59 -4.97 118.70 112.57 2hwt s GLU 67 Ca 0.30 1.10 0.01 0.00 0.02 0.00 0.00 54.97 56.40 2hwt s GLU 67 Cb -0.07 0.42 -0.01 0.00 0.10 0.00 0.00 34.13 34.56 2hwt s GLU 67 CO 0.19 -0.29 0.05 1.17 0.02 0.00 0.00 175.26 176.40 2hwt n LYS 68 N 5.41 6.10 -0.00 1.61 0.00 -1.26 -2.76 118.16 127.25 2hwt n LYS 68 Ca -0.09 -0.00 -0.04 0.00 0.00 0.00 0.00 58.31 58.18 2hwt n LYS 68 Cb 0.49 -0.59 -0.03 0.00 0.00 0.00 0.00 35.03 34.90 2hwt n LYS 68 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.40 177.31 2hwt h ARG 69 N 0.00 -0.15 0.00 1.64 2.43 -1.95 -3.44 114.38 112.92 2hwt h ARG 69 Ca 0.00 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 2hwt h ARG 69 Cb 0.03 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 2hwt h ARG 69 CO 0.00 -0.10 0.00 -2.13 -1.51 0.00 0.00 179.97 176.23 2hwt n ARG 70 N -3.35 0.00 -0.05 0.20 0.63 -1.26 -5.04 116.66 107.79 2hwt n ARG 70 Ca -0.02 0.00 -0.15 0.00 -0.92 0.00 0.00 57.85 56.77 2hwt n ARG 70 Cb 0.10 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 32.91 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 0.00 -1.06 -1.29 5.14 0.00 -1.85 -3.39 103.07 100.63 2hwt h GLY 71 Ca 0.00 0.69 -0.04 0.00 0.00 0.00 0.00 47.33 47.99 2hwt h GLY 71 CO 0.00 -0.17 -0.11 2.41 0.00 0.00 0.00 176.54 178.67 2hwt n THR 72 N -5.42 0.00 -2.14 4.70 -1.04 -1.26 -5.08 114.28 104.05 2hwt n THR 72 Ca -0.05 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 61.94 2hwt n THR 72 Cb 0.37 0.17 0.00 0.00 -1.82 0.00 0.00 70.33 69.04 2hwt n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2hwt n GLN 73 N 0.01 0.00 0.24 -2.82 6.02 -1.26 -2.40 117.38 117.16 2hwt n GLN 73 Ca -0.07 0.00 0.16 0.00 -0.01 0.00 0.00 57.00 57.08 2hwt n GLN 73 Cb 0.57 0.00 0.87 0.00 1.02 0.00 0.00 30.24 32.70 2hwt n GLN 73 CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 177.06 176.83 2hwt h GLY 74 N 0.00 0.00 1.86 1.08 0.00 -1.95 -1.74 103.07 102.32 2hwt h GLY 74 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47.33 47.34 2hwt h GLY 74 CO 0.00 0.00 0.06 0.83 0.00 0.00 0.00 176.54 177.43 2hwt h GLU 75 N 0.00 0.00 0.00 4.80 5.08 -1.94 -0.24 114.58 122.28 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2hwt h GLU 75 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2hwt h GLU 75 CO 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.01 2hwt h ALA 76 N 1.93 1.00 0.00 3.43 0.00 -1.05 -1.66 119.26 122.91 2hwt h ALA 76 Ca 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 2hwt h ALA 76 Cb 0.13 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 2hwt h ALA 76 CO -0.00 0.00 -0.05 0.07 0.00 0.00 0.00 179.25 179.27 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 0.11 -1.26 0.19 114.38 113.42 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 2hwt h ARG 77 Cb 0.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.15 2hwt h ARG 77 CO 0.00 0.05 -0.16 0.00 0.10 0.00 0.00 179.97 179.96 2hwt n ALA 78 N -2.25 0.14 -0.34 0.08 0.00 -0.63 -4.48 120.51 113.03 2hwt n ALA 78 Ca -0.02 -0.23 0.07 0.00 0.00 0.00 0.00 53.44 53.26 2hwt n ALA 78 Cb 0.15 0.00 0.24 0.00 0.00 0.00 0.00 19.45 19.85 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 -0.28 1.05 0.00 0.00 3.20 -1.62 -3.44 116.97 115.87 2hwt h TYR 79 Ca 0.00 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 2hwt h TYR 79 Cb 0.16 -0.33 0.00 0.00 1.54 0.00 0.00 36.73 38.10 2hwt h TYR 79 CO -0.07 0.38 0.00 0.43 -1.64 0.00 0.00 178.16 177.26 2hwt n SER 80 N -4.69 0.00 -1.63 -2.11 7.64 0.67 -4.64 113.62 108.86 2hwt n SER 80 Ca 0.18 0.00 -0.05 0.00 1.01 0.00 0.00 58.87 60.01 2hwt n SER 80 Cb 0.38 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.56 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 0.12 -2.10 1.43 2.81 -1.26 -4.88 117.12 113.24 2hwt n MET 81 Ca 0.00 -0.94 -0.43 0.00 -1.81 0.00 0.00 57.70 54.52 2hwt n MET 81 Cb 0.00 0.77 -0.03 0.00 -0.71 0.00 0.00 33.22 33.26 2hwt n MET 81 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2hwt s LYS 82 N -2.38 3.72 0.33 0.03 1.02 -1.26 -4.88 119.74 116.32 2hwt s LYS 82 Ca 0.11 1.62 0.04 0.00 0.02 0.00 0.00 55.97 57.76 2hwt s LYS 82 Cb 0.01 -4.06 0.58 0.00 -0.52 0.00 0.00 37.83 33.83 2hwt s LYS 82 CO 0.08 -1.38 1.86 0.93 -0.92 0.00 0.00 175.35 175.92 2hwt h GLU 83 N 11.05 0.54 -0.62 1.68 3.07 -1.96 -1.20 114.58 127.14 2hwt h GLU 83 Ca -0.34 -0.12 -0.02 0.00 -0.50 0.00 0.00 59.36 58.39 2hwt h GLU 83 Cb 1.16 -0.08 -0.03 0.00 -0.84 0.00 0.00 28.75 28.96 2hwt h GLU 83 CO 1.01 0.57 0.31 -0.44 -1.40 0.00 0.00 179.01 179.06 2hwt h ASP 84 N 0.51 0.78 -0.52 1.42 5.19 -2.02 -1.64 116.42 120.15 2hwt h ASP 84 Ca 0.11 -0.07 0.00 0.00 -0.62 0.00 0.00 57.03 56.45 2hwt h ASP 84 Cb 0.35 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.66 2hwt h ASP 84 CO 0.01 0.65 0.00 0.35 -3.12 0.00 0.00 179.24 177.14 2hwt n THR 85 N -4.36 0.68 -1.84 0.35 -2.24 -0.94 -4.94 114.28 100.98 2hwt n THR 85 Ca 0.06 -0.77 -0.42 0.00 -2.27 0.00 0.00 64.05 60.65 2hwt n THR 85 Cb 0.12 0.58 -0.03 0.00 -2.10 0.00 0.00 70.33 68.90 2hwt n THR 85 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 2hwt s ARG 86 N -1.32 4.16 -0.17 -0.78 3.52 -0.50 -0.48 118.95 123.39 2hwt s ARG 86 Ca 0.40 2.40 -0.00 0.00 -0.13 0.00 0.00 55.73 58.40 2hwt s ARG 86 Cb 0.22 -4.00 -0.11 0.00 -1.56 0.00 0.00 34.95 29.50 2hwt s ARG 86 CO 0.29 -0.88 -0.16 -0.11 -0.81 0.00 0.00 175.30 173.63 2hwt n LEU 87 N 7.08 2.70 -4.09 -0.88 0.00 0.20 -4.81 117.00 117.20 2hwt n LEU 87 Ca 0.18 -0.04 -0.13 0.00 0.00 0.00 0.00 56.01 56.02 2hwt n LEU 87 Cb 0.42 -0.58 -0.06 0.00 0.00 0.00 0.00 43.42 43.19 2hwt n LEU 87 CO 0.65 0.72 0.07 -0.70 0.00 0.00 0.00 177.39 178.13 2hwt s GLU 88 N -2.34 1.66 0.63 1.96 2.12 0.85 -4.96 118.70 118.63 2hwt s GLU 88 Ca -0.23 -1.60 0.00 0.00 0.36 0.00 0.00 54.97 53.50 2hwt s GLU 88 Cb 0.07 0.41 0.00 0.00 0.26 0.00 0.00 34.13 34.87 2hwt s GLU 88 CO 0.38 -0.67 0.00 0.41 -0.54 0.00 0.00 175.26 174.84 2hwt n GLY 89 N -0.46 -1.93 3.66 -1.50 0.00 -1.26 -3.00 105.19 100.71 2hwt n GLY 89 Ca 0.01 -1.67 -0.29 0.00 0.00 0.00 0.00 46.02 44.07 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 0.00 0.11 -0.01 1.61 0.04 -1.26 -5.02 135.00 130.47 2hwt s PRO 90 Ca 0.00 0.41 0.00 0.00 0.04 0.00 0.00 61.00 61.45 2hwt s PRO 90 Cb 0.00 -1.71 0.02 0.00 0.04 0.00 0.00 34.50 32.85 2hwt s PRO 90 CO 0.00 -2.92 0.02 -1.58 0.04 0.00 0.00 177.00 172.56 2hwt s TRP 91 N -2.97 0.02 -0.05 0.56 0.51 -1.03 -5.01 118.94 110.96 2hwt s TRP 91 Ca 0.66 0.07 0.06 0.00 -2.12 0.00 0.00 56.10 54.78 2hwt s TRP 91 Cb -0.18 -0.13 -0.02 0.00 -0.81 0.00 0.00 33.47 32.33 2hwt s TRP 91 CO 0.57 -0.05 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.52 2hwt s GLU 92 N 0.60 2.43 0.09 4.98 8.01 -1.26 -2.60 118.70 130.95 2hwt s GLU 92 Ca -0.05 -0.87 -0.03 0.00 0.01 0.00 0.00 54.97 54.03 2hwt s GLU 92 Cb -0.07 -2.17 -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 0.00 175.26 176.50 2hwt s TYR 93 N -0.38 0.55 0.00 1.61 2.02 0.86 -5.01 117.35 117.01 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 0.00 175.55 173.92 2hwt n GLY 94 N -0.01 -0.32 0.00 0.71 0.00 -1.26 -0.84 105.19 103.47 2hwt n GLY 94 Ca -0.11 -1.52 0.00 0.00 0.00 0.00 0.00 46.02 44.40 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11