#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 4.69 0.18 0.00 0.52 -1.26 -5.05 118.95 118.03 2hwt s ARG 3 Ca 0.00 1.68 0.04 0.00 -0.52 0.00 0.00 55.73 56.93 2hwt s ARG 3 Cb 0.00 -3.24 -0.03 0.00 0.52 0.00 0.00 34.95 32.19 2hwt s ARG 3 CO 0.00 0.26 0.26 -0.65 0.02 0.00 0.00 175.30 175.20 2hwt s GLN 4 N -1.06 3.30 0.15 3.54 -0.21 -1.26 -5.12 119.66 119.00 2hwt s GLN 4 Ca 0.45 -0.71 0.06 0.00 0.02 0.00 0.00 55.36 55.17 2hwt s GLN 4 Cb -0.29 -2.86 -0.04 0.00 1.00 0.00 0.00 33.01 30.81 2hwt s GLN 4 CO 0.37 0.49 -0.13 0.14 -2.12 0.00 0.00 175.29 174.04 2hwt s VAL 5 N -1.82 1.38 0.30 1.09 -7.23 -1.26 -5.13 120.40 107.73 2hwt s VAL 5 Ca 0.34 -1.98 -0.14 0.00 -1.81 0.00 0.00 61.98 58.39 2hwt s VAL 5 Cb -0.10 -1.79 -0.09 0.00 0.56 0.00 0.00 36.38 34.96 2hwt s VAL 5 CO 0.27 -0.59 0.69 -0.63 -0.31 0.00 0.00 175.10 174.53 2hwt s ILE 6 N -2.81 4.74 0.59 -0.62 1.09 -1.26 -5.07 121.20 117.87 2hwt s ILE 6 Ca 0.15 0.83 -0.14 0.00 -1.10 0.00 0.00 60.65 60.39 2hwt s ILE 6 Cb -0.01 -3.61 -0.04 0.00 -1.06 0.00 0.00 42.46 37.73 2hwt s ILE 6 CO 0.03 -0.16 1.03 0.00 -0.10 0.00 0.00 174.94 175.74 2hwt s TRP 8 N -2.75 3.18 -0.30 0.00 0.52 0.86 -4.86 118.94 115.58 2hwt s TRP 8 Ca 0.59 -0.76 -0.13 0.00 0.02 0.00 0.00 56.10 55.83 2hwt s TRP 8 Cb -0.13 -2.34 -0.03 0.00 -1.15 0.00 0.00 33.47 29.83 2hwt s TRP 8 CO 0.41 -0.52 0.28 0.00 0.02 0.00 0.00 176.95 177.14 2hwt s PHE 10 N 1.88 1.19 -0.11 0.00 -0.71 -1.22 -1.73 117.98 117.28 2hwt s PHE 10 Ca 0.10 -0.91 -0.00 0.00 -1.04 0.00 0.00 56.93 55.07 2hwt s PHE 10 Cb -0.16 -0.66 0.02 0.00 -1.21 0.00 0.00 43.02 41.01 2hwt s PHE 10 CO 0.11 -0.10 -0.08 0.99 -1.34 0.00 0.00 175.22 174.80 2hwt s THR 11 N -3.53 1.04 -0.22 -4.49 2.01 0.31 -3.83 115.64 106.93 2hwt s THR 11 Ca 0.20 -0.31 -0.05 0.00 0.31 0.00 0.00 61.69 61.83 2hwt s THR 11 Cb 0.05 -1.04 -0.02 0.00 0.01 0.00 0.00 72.50 71.49 2hwt s THR 11 CO 0.02 0.37 0.01 -0.22 -0.69 0.00 0.00 174.62 174.10 2hwt s LEU 12 N 1.57 3.20 -0.14 4.42 2.96 -0.17 -2.85 118.68 127.66 2hwt s LEU 12 Ca 0.02 -0.26 -0.05 0.00 -0.22 0.00 0.00 54.13 53.62 2hwt s LEU 12 Cb -0.13 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.70 2hwt s LEU 12 CO -0.07 0.01 0.05 0.20 -1.32 0.00 0.00 176.35 175.22 2hwt s ASN 13 N 1.32 5.59 -0.92 3.68 -0.87 -1.26 0.11 114.94 122.58 2hwt s ASN 13 Ca 0.04 0.15 -0.08 0.00 -1.57 0.00 0.00 52.86 51.40 2hwt s ASN 13 Cb -0.15 -1.83 -0.01 0.00 -0.02 0.00 0.00 41.25 39.25 2hwt s ASN 13 CO 0.01 0.27 0.72 0.59 -2.57 0.00 0.00 177.10 176.12 2hwt n ASN 14 N 2.87 -6.09 -4.77 -1.22 4.13 -0.99 -4.92 115.26 104.28 2hwt n ASN 14 Ca -0.18 -0.68 -0.39 0.00 1.68 0.00 0.00 54.58 55.01 2hwt n ASN 14 Cb 0.53 -3.66 -0.02 0.00 -1.54 0.00 0.00 39.78 35.09 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 2hwt s PRO 15 N -4.66 4.17 0.00 3.52 0.04 -1.26 -4.94 135.00 131.87 2hwt s PRO 15 Ca 0.20 1.94 0.26 0.00 0.04 0.00 0.00 61.00 63.43 2hwt s PRO 15 Cb -0.07 -2.81 0.69 0.00 0.04 0.00 0.00 34.50 32.35 2hwt s PRO 15 CO 0.83 -0.25 1.53 -0.11 0.04 0.00 0.00 177.00 179.03 2hwt n LEU 16 N 0.34 0.76 -3.64 -3.56 -0.00 -1.26 -4.96 117.00 104.68 2hwt n LEU 16 Ca 0.03 -0.13 -0.02 0.00 -0.00 0.00 0.00 56.01 55.89 2hwt n LEU 16 Cb 0.45 -0.18 -0.02 0.00 -0.00 0.00 0.00 43.42 43.67 2hwt n LEU 16 CO 0.53 0.16 1.18 -0.94 -0.00 0.00 0.00 177.39 178.32 2hwt s SER 17 N -2.71 -0.01 0.67 1.96 1.04 -1.26 -5.17 113.70 108.22 2hwt s SER 17 Ca 0.19 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.47 2hwt s SER 17 Cb 0.19 0.01 0.01 0.00 0.10 0.00 0.00 66.02 66.32 2hwt s SER 17 CO 0.59 -0.02 1.11 -2.16 0.98 0.00 0.00 173.24 173.74 2hwt s PRO 18 N -2.04 2.75 0.78 4.02 0.04 -1.26 -5.05 135.00 134.24 2hwt s PRO 18 Ca 0.12 1.37 -0.10 0.00 0.04 0.00 0.00 61.00 62.43 2hwt s PRO 18 Cb -0.00 -1.94 0.09 0.00 0.04 0.00 0.00 34.50 32.68 2hwt s PRO 18 CO -0.03 -1.29 1.13 -0.51 0.04 0.00 0.00 177.00 176.34 2hwt s LEU 19 N -4.97 2.65 0.05 -3.56 1.43 -1.26 -5.11 118.68 107.91 2hwt s LEU 19 Ca 0.66 0.58 -0.11 0.00 -1.03 0.00 0.00 54.13 54.24 2hwt s LEU 19 Cb -0.20 -3.09 0.01 0.00 0.03 0.00 0.00 46.19 42.94 2hwt s LEU 19 CO 0.43 -1.87 0.23 -0.44 0.23 0.00 0.00 176.35 174.93 2hwt s SER 20 N -4.59 -0.02 0.65 2.29 0.01 -1.26 -5.15 113.70 105.63 2hwt s SER 20 Ca 0.63 -0.34 -0.17 0.00 1.31 0.00 0.00 55.95 57.37 2hwt s SER 20 Cb -0.10 0.32 -0.04 0.00 0.21 0.00 0.00 66.02 66.41 2hwt s SER 20 CO 0.48 -0.60 0.83 -0.11 0.41 0.00 0.00 173.24 174.25 2hwt n LEU 21 N 0.55 2.83 -4.43 2.44 7.94 -1.26 -5.00 117.00 120.06 2hwt n LEU 21 Ca -0.18 0.73 -0.32 0.00 -1.11 0.00 0.00 56.01 55.12 2hwt n LEU 21 Cb 0.60 -1.34 -0.14 0.00 0.53 0.00 0.00 43.42 43.07 2hwt n LEU 21 CO 0.22 -2.28 -0.47 -2.28 -1.11 0.00 0.00 177.39 171.47 2hwt s HIS 22 N -1.67 2.66 0.48 1.96 5.65 -1.26 -5.00 115.29 118.10 2hwt s HIS 22 Ca 0.73 -0.29 0.32 0.00 0.25 0.00 0.00 55.06 56.07 2hwt s HIS 22 Cb -0.39 -1.64 1.72 0.00 -1.18 0.00 0.00 32.58 31.09 2hwt s HIS 22 CO 0.50 0.09 2.17 -0.44 -0.65 0.00 0.00 174.74 176.40 2hwt h ASP 23 N 5.58 0.00 0.18 9.88 3.32 -2.02 -2.62 116.42 130.74 2hwt h ASP 23 Ca -0.42 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.27 2hwt h ASP 23 Cb 1.16 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.71 2hwt h ASP 23 CO 0.50 0.06 -1.77 0.28 -1.72 0.00 0.00 179.24 176.59 2hwt h SER 24 N 0.00 0.59 -2.87 6.45 0.02 -1.99 -3.47 113.55 112.27 2hwt h SER 24 Ca -0.00 -0.94 -0.28 0.00 -0.84 0.00 0.00 61.79 59.73 2hwt h SER 24 Cb 0.21 -0.19 0.14 0.00 0.14 0.00 0.00 62.40 62.69 2hwt h SER 24 CO 0.01 1.80 0.11 1.15 -1.14 0.00 0.00 176.83 178.76 2hwt n MET 25 N -3.60 -2.28 0.00 3.45 0.00 -0.99 -2.46 117.12 111.25 2hwt n MET 25 Ca -0.26 -1.25 0.00 0.00 0.00 0.00 0.00 57.70 56.19 2hwt n MET 25 Cb 1.07 -1.12 0.00 0.00 0.00 0.00 0.00 33.22 33.17 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 -3.72 0.58 -4.38 3.17 4.76 -0.95 -4.64 118.16 112.98 2hwt n LYS 26 Ca 0.11 0.00 -0.20 0.00 -2.87 0.00 0.00 58.31 55.35 2hwt n LYS 26 Cb 0.41 -0.74 -0.14 0.00 -1.84 0.00 0.00 35.03 32.72 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 2hwt s TYR 27 N -1.48 1.08 -0.10 2.13 5.04 -1.21 -1.83 117.35 120.99 2hwt s TYR 27 Ca 0.00 -0.29 0.01 0.00 -2.44 0.00 0.00 57.07 54.35 2hwt s TYR 27 Cb 0.00 -0.66 0.02 0.00 0.35 0.00 0.00 41.96 41.66 2hwt s TYR 27 CO 0.00 0.00 -0.12 -1.17 -1.34 0.00 0.00 175.55 172.92 2hwt s LEU 28 N -0.79 1.55 -0.06 6.97 2.96 0.37 -3.21 118.68 126.47 2hwt s LEU 28 Ca 0.02 -0.36 -0.02 0.00 -0.22 0.00 0.00 54.13 53.54 2hwt s LEU 28 Cb -0.06 -0.95 0.04 0.00 0.50 0.00 0.00 46.19 45.71 2hwt s LEU 28 CO 0.00 -0.02 0.11 -0.69 -1.32 0.00 0.00 176.35 174.43 2hwt s VAL 29 N 1.13 -0.16 0.16 1.68 1.01 -1.13 -0.30 120.40 122.79 2hwt s VAL 29 Ca -0.05 0.34 -0.15 0.00 0.00 0.00 0.00 61.98 62.13 2hwt s VAL 29 Cb -0.14 -0.21 0.02 0.00 0.00 0.00 0.00 36.38 36.05 2hwt s VAL 29 CO -0.03 0.14 0.42 -0.72 0.00 0.00 0.00 175.10 174.92 2hwt s TYR 30 N 1.97 -0.04 0.03 5.22 1.13 -0.76 -1.87 117.35 123.04 2hwt s TYR 30 Ca 0.01 -0.31 -0.18 0.00 -1.41 0.00 0.00 57.07 55.19 2hwt s TYR 30 Cb -0.12 0.24 0.03 0.00 -1.10 0.00 0.00 41.96 41.01 2hwt s TYR 30 CO -0.04 -0.78 0.39 -1.14 -2.51 0.00 0.00 175.55 171.46 2hwt s GLN 31 N -3.87 0.88 -0.02 -3.49 0.74 0.92 -1.99 119.66 112.84 2hwt s GLN 31 Ca 0.08 -0.34 -0.14 0.00 0.05 0.00 0.00 55.36 55.01 2hwt s GLN 31 Cb 0.01 0.39 -0.05 0.00 1.10 0.00 0.00 33.01 34.46 2hwt s GLN 31 CO -0.06 -0.29 0.39 0.99 -0.55 0.00 0.00 175.29 175.77 2hwt s THR 32 N -2.28 5.08 0.16 -0.34 2.01 -1.22 -0.92 115.64 118.13 2hwt s THR 32 Ca -0.07 0.79 0.01 0.00 0.31 0.00 0.00 61.69 62.73 2hwt s THR 32 Cb -0.01 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.76 2hwt s THR 32 CO -0.01 0.57 0.01 -1.61 -0.69 0.00 0.00 174.62 172.89 2hwt s GLU 33 N -1.00 1.07 -0.14 4.92 8.01 -0.35 -1.59 118.70 129.62 2hwt s GLU 33 Ca 0.23 -1.51 -0.00 0.00 0.01 0.00 0.00 54.97 53.69 2hwt s GLU 33 Cb -0.16 -0.18 -0.01 0.00 -4.31 0.00 0.00 34.13 29.46 2hwt s GLU 33 CO 0.12 -0.15 -0.13 -1.14 0.01 0.00 0.00 175.26 173.98 2hwt s GLN 34 N -3.93 3.38 0.00 1.61 -0.44 0.02 -2.08 119.66 118.21 2hwt s GLN 34 Ca 0.24 -0.69 0.00 0.00 -2.50 0.00 0.00 55.36 52.41 2hwt s GLN 34 Cb 0.06 -2.65 0.00 0.00 -1.64 0.00 0.00 33.01 28.78 2hwt s GLN 34 CO 0.03 0.18 0.00 0.41 0.50 0.00 0.00 175.29 176.41 2hwt n GLY 35 N 3.62 2.66 3.40 2.59 0.00 -1.26 -4.60 105.19 111.60 2hwt n GLY 35 Ca -0.18 0.01 -0.43 0.00 0.00 0.00 0.00 46.02 45.41 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 0.00 0.31 -1.23 1.61 0.28 -1.26 -4.57 120.64 115.77 2hwt n GLU 36 Ca 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 57.16 57.11 2hwt n GLU 36 Cb 0.00 -1.25 0.00 0.00 1.43 0.00 0.00 31.44 31.62 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 -0.64 -1.85 0.16 -1.84 0.00 -1.26 -4.51 120.51 110.57 2hwt n ALA 37 Ca 0.13 0.35 0.19 0.00 0.00 0.00 0.00 53.44 54.11 2hwt n ALA 37 Cb 0.36 -1.21 0.77 0.00 0.00 0.00 0.00 19.45 19.37 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 1.26 0.00 0.00 0.00 0.00 -2.05 -3.41 103.07 98.86 2hwt h GLY 38 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2hwt h GLY 38 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.24 2hwt n ASN 39 N -3.53 -0.41 -4.57 0.19 5.03 -1.26 -4.99 115.26 105.71 2hwt n ASN 39 Ca 0.05 -0.63 -0.26 0.00 0.87 0.00 0.00 54.58 54.60 2hwt n ASN 39 Cb 0.54 0.00 -0.10 0.00 -1.02 0.00 0.00 39.78 39.20 2hwt n ASN 39 CO 0.00 0.00 0.00 0.27 -1.83 0.00 0.00 177.26 175.70 2hwt s ILE 40 N -0.84 2.22 0.10 2.41 -4.36 -1.26 -4.43 121.20 115.05 2hwt s ILE 40 Ca 0.00 -2.13 0.06 0.00 -0.26 0.00 0.00 60.65 58.31 2hwt s ILE 40 Cb 0.00 -2.75 -0.03 0.00 1.25 0.00 0.00 42.46 40.93 2hwt s ILE 40 CO 0.00 -0.15 -0.14 -1.38 0.24 0.00 0.00 174.94 173.51 2hwt s HIS 41 N -2.62 1.32 -0.12 1.37 -3.43 -0.89 -2.35 115.29 108.57 2hwt s HIS 41 Ca 0.33 -0.53 -0.06 0.00 -0.80 0.00 0.00 55.06 54.01 2hwt s HIS 41 Cb 0.04 -0.71 -0.04 0.00 -1.43 0.00 0.00 32.58 30.44 2hwt s HIS 41 CO 0.17 0.10 0.12 -0.06 -2.00 0.00 0.00 174.74 173.07 2hwt s PHE 42 N -1.83 3.52 -0.04 0.38 0.40 0.12 -1.21 117.98 119.32 2hwt s PHE 42 Ca 0.05 0.46 -0.06 0.00 -0.60 0.00 0.00 56.93 56.77 2hwt s PHE 42 Cb -0.07 -1.93 0.01 0.00 0.51 0.00 0.00 43.02 41.55 2hwt s PHE 42 CO 0.03 0.67 0.16 -0.65 0.70 0.00 0.00 175.22 176.12 2hwt s GLN 43 N -0.93 0.30 0.00 0.44 -1.52 -0.10 -1.00 119.66 116.85 2hwt s GLN 43 Ca 0.14 0.01 0.00 0.00 -1.95 0.00 0.00 55.36 53.56 2hwt s GLN 43 Cb -0.12 0.13 0.00 0.00 -0.22 0.00 0.00 33.01 32.80 2hwt s GLN 43 CO 0.03 -0.06 0.00 0.41 -0.25 0.00 0.00 175.29 175.43 2hwt n GLY 44 N 2.44 -1.44 3.24 3.09 0.00 -1.25 -0.05 105.19 111.22 2hwt n GLY 44 Ca -0.16 -1.08 -0.28 0.00 0.00 0.00 0.00 46.02 44.50 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 -2.88 1.97 -0.07 1.61 -0.85 -0.78 -3.38 117.35 112.98 2hwt s TYR 45 Ca 0.00 -0.37 0.02 0.00 -0.52 0.00 0.00 57.07 56.19 2hwt s TYR 45 Cb 0.00 -1.27 0.02 0.00 0.38 0.00 0.00 41.96 41.09 2hwt s TYR 45 CO 0.00 -0.03 -0.10 0.42 -1.52 0.00 0.00 175.55 174.32 2hwt s ILE 46 N -0.52 0.98 -0.27 -3.49 1.01 -0.19 -2.84 121.20 115.88 2hwt s ILE 46 Ca 0.08 -0.37 -0.09 0.00 0.00 0.00 0.00 60.65 60.27 2hwt s ILE 46 Cb -0.08 -0.93 -0.03 0.00 0.01 0.00 0.00 42.46 41.43 2hwt s ILE 46 CO -0.01 0.33 0.12 -1.61 0.00 0.00 0.00 174.94 173.77 2hwt s GLU 47 N 0.83 3.65 0.94 2.79 2.02 -1.20 -0.10 118.70 127.64 2hwt s GLU 47 Ca -0.12 -0.50 -0.15 0.00 0.02 0.00 0.00 54.97 54.22 2hwt s GLU 47 Cb -0.15 -3.46 0.22 0.00 0.10 0.00 0.00 34.13 30.83 2hwt s GLU 47 CO 0.02 -0.24 1.28 -1.33 0.02 0.00 0.00 175.26 175.01 2hwt n MET 48 N 4.97 -1.21 0.13 1.61 2.81 -1.26 -2.24 117.12 121.93 2hwt n MET 48 Ca -0.15 -2.04 -0.16 0.00 -1.81 0.00 0.00 57.70 53.53 2hwt n MET 48 Cb 0.51 -1.30 -0.09 0.00 -0.71 0.00 0.00 33.22 31.62 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 -0.74 0.00 0.03 1.63 -1.74 -3.40 116.57 112.34 2hwt h LYS 49 Ca -0.42 0.05 0.00 0.00 -0.85 0.00 0.00 60.65 59.43 2hwt h LYS 49 Cb 1.16 0.17 0.00 0.00 -0.60 0.00 0.00 32.23 32.96 2hwt h LYS 49 CO 0.30 -0.49 0.00 1.63 -3.45 0.00 0.00 179.45 177.43 2hwt n LYS 50 N -5.49 0.00 -1.26 1.90 5.02 -1.26 -4.98 118.16 112.09 2hwt n LYS 50 Ca -0.09 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 55.97 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 2.19 -3.70 1.97 0.63 -1.26 -4.88 116.66 111.61 2hwt n ARG 51 Ca 0.00 -2.09 -0.38 0.00 -0.92 0.00 0.00 57.85 54.46 2hwt n ARG 51 Cb 0.00 -1.95 -0.12 0.00 0.45 0.00 0.00 32.46 30.84 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 -2.38 4.37 1.07 5.15 2.01 -1.26 -5.09 115.64 119.51 2hwt s THR 52 Ca 0.49 -0.49 -0.18 0.00 0.31 0.00 0.00 61.69 61.82 2hwt s THR 52 Cb 0.34 -3.22 0.25 0.00 0.01 0.00 0.00 72.50 69.87 2hwt s THR 52 CO -0.13 0.09 1.27 -0.94 -0.69 0.00 0.00 174.62 174.22 2hwt s SER 53 N 1.58 2.14 0.54 3.53 1.04 -1.26 -4.83 113.70 116.43 2hwt s SER 53 Ca 0.04 0.30 0.28 0.00 0.48 0.00 0.00 55.95 57.06 2hwt s SER 53 Cb -0.17 -0.33 1.44 0.00 0.10 0.00 0.00 66.02 67.06 2hwt s SER 53 CO 0.05 -3.34 1.94 0.25 0.98 0.00 0.00 173.24 173.12 2hwt h LEU 54 N -2.06 0.00 -1.80 2.42 5.85 -2.00 0.87 115.31 118.59 2hwt h LEU 54 Ca -0.44 0.00 0.17 0.00 0.84 0.00 0.00 57.88 58.46 2hwt h LEU 54 Cb 1.24 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.23 2hwt h LEU 54 CO 0.32 0.00 0.49 0.00 -0.34 0.00 0.00 178.44 178.91 2hwt h ALA 55 N 1.64 2.38 -0.13 1.25 0.00 -1.98 0.27 119.26 122.70 2hwt h ALA 55 Ca 0.33 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.15 2hwt h ALA 55 Cb 1.34 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.13 2hwt h ALA 55 CO -0.00 -0.58 -0.22 0.78 0.00 0.00 0.00 179.25 179.22 2hwt h GLY 56 N 0.19 0.41 0.51 0.00 0.00 -1.14 -2.45 103.07 100.59 2hwt h GLY 56 Ca 0.34 -0.47 -0.03 0.00 0.00 0.00 0.00 47.33 47.17 2hwt h GLY 56 CO -0.06 0.42 -0.09 -0.33 0.00 0.00 0.00 176.54 176.48 2hwt h MET 57 N -0.03 0.13 -0.41 4.80 2.07 -1.37 -3.15 114.93 116.96 2hwt h MET 57 Ca 0.01 -0.09 0.11 0.00 -2.07 0.00 0.00 59.70 57.67 2hwt h MET 57 Cb 0.80 0.01 -0.02 0.00 -1.87 0.00 0.00 31.60 30.52 2hwt h MET 57 CO 0.05 0.70 0.29 -0.22 1.07 0.00 0.00 176.91 178.80 2hwt h LYS 58 N -0.42 0.02 -0.28 1.72 3.64 -0.61 0.28 116.57 120.93 2hwt h LYS 58 Ca -0.00 -0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.42 2hwt h LYS 58 Cb 0.70 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.50 2hwt h LYS 58 CO 0.02 0.02 0.19 0.87 -2.27 0.00 0.00 179.45 178.28 2hwt h LYS 59 N 0.03 0.20 0.22 1.90 1.79 -1.39 0.36 116.57 119.67 2hwt h LYS 59 Ca 0.19 -0.01 -0.33 0.00 -2.18 0.00 0.00 60.65 58.32 2hwt h LYS 59 Cb 0.74 -0.04 0.03 0.00 -1.58 0.00 0.00 32.23 31.38 2hwt h LYS 59 CO -0.01 0.13 -1.47 -0.07 -1.08 0.00 0.00 179.45 176.96 2hwt h LEU 60 N 0.20 0.74 -6.23 2.94 4.07 -1.04 -3.41 115.31 112.59 2hwt h LEU 60 Ca 0.12 -0.82 -0.58 0.00 0.08 0.00 0.00 57.88 56.68 2hwt h LEU 60 Cb 0.23 -0.24 -0.39 0.00 1.08 0.00 0.00 40.66 41.34 2hwt h LEU 60 CO -0.02 1.65 -1.01 -0.38 -1.08 0.00 0.00 178.44 177.60 2hwt n ILE 61 N -3.67 -0.82 -2.05 1.22 -0.00 -0.79 -5.07 119.36 108.19 2hwt n ILE 61 Ca -0.16 -3.76 -0.40 0.00 -0.00 0.00 0.00 62.75 58.43 2hwt n ILE 61 Cb 1.09 -1.81 -0.03 0.00 -0.00 0.00 0.00 39.64 38.89 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 -0.58 2.88 0.00 0.38 0.04 0.12 -3.66 135.00 134.18 2hwt s PRO 62 Ca 0.34 0.85 0.00 0.00 0.04 0.00 0.00 61.00 62.23 2hwt s PRO 62 Cb 0.10 -4.31 0.00 0.00 0.04 0.00 0.00 34.50 30.32 2hwt s PRO 62 CO -0.16 -2.42 0.00 0.41 0.04 0.00 0.00 177.00 174.88 2hwt n GLY 63 N 5.58 0.64 3.30 0.56 0.00 -1.26 -5.11 105.19 108.91 2hwt n GLY 63 Ca 0.21 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.10 1.69 -0.40 4.61 0.00 -1.24 -4.93 121.76 120.38 2hwt s ALA 64 Ca 0.00 -1.80 -0.18 0.00 0.00 0.00 0.00 51.96 49.97 2hwt s ALA 64 Cb 0.00 1.15 0.01 0.00 0.00 0.00 0.00 23.12 24.28 2hwt s ALA 64 CO 0.00 -0.50 0.51 -1.58 0.00 0.00 0.00 175.76 174.19 2hwt s HIS 65 N -3.78 3.14 0.24 0.00 2.46 -1.13 -4.98 115.29 111.23 2hwt s HIS 65 Ca 0.37 -0.13 0.09 0.00 0.47 0.00 0.00 55.06 55.86 2hwt s HIS 65 Cb 0.07 -3.02 -0.04 0.00 -0.13 0.00 0.00 32.58 29.45 2hwt s HIS 65 CO 0.15 -0.70 -0.03 -0.06 -2.47 0.00 0.00 174.74 171.63 2hwt s PHE 66 N 2.39 2.70 -0.25 3.88 0.40 -1.26 -0.53 117.98 125.30 2hwt s PHE 66 Ca 0.17 -0.21 -0.05 0.00 -0.60 0.00 0.00 56.93 56.24 2hwt s PHE 66 Cb -0.16 -1.23 0.13 0.00 0.51 0.00 0.00 43.02 42.27 2hwt s PHE 66 CO 0.15 0.59 0.49 -2.00 0.70 0.00 0.00 175.22 175.14 2hwt s GLU 67 N -3.40 0.43 0.00 0.44 2.12 -0.71 -4.97 118.70 112.61 2hwt s GLU 67 Ca 0.29 0.95 0.08 0.00 0.36 0.00 0.00 54.97 56.65 2hwt s GLU 67 Cb -0.07 0.23 -0.08 0.00 0.26 0.00 0.00 34.13 34.47 2hwt s GLU 67 CO 0.19 -0.45 0.35 1.17 -0.54 0.00 0.00 175.26 175.98 2hwt n LYS 68 N 5.40 4.23 -0.00 4.30 0.00 -1.26 -3.02 118.16 127.80 2hwt n LYS 68 Ca -0.06 -0.05 -0.03 0.00 0.00 0.00 0.00 58.31 58.17 2hwt n LYS 68 Cb 0.50 -0.88 -0.02 0.00 0.00 0.00 0.00 35.03 34.63 2hwt n LYS 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2hwt h ARG 69 N 0.08 -0.11 0.00 1.64 3.08 -1.94 -3.44 114.38 113.69 2hwt h ARG 69 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.06 2hwt h ARG 69 Cb 0.19 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.27 2hwt h ARG 69 CO 0.00 -0.07 0.00 0.54 -1.07 0.00 0.00 179.97 179.37 2hwt n ARG 70 N -3.14 0.00 -0.16 0.04 1.74 -1.26 -5.02 116.66 108.85 2hwt n ARG 70 Ca -0.01 0.00 -0.03 0.00 -0.77 0.00 0.00 57.85 57.04 2hwt n ARG 70 Cb 0.07 0.00 0.04 0.00 -1.02 0.00 0.00 32.46 31.56 2hwt n ARG 70 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 2hwt h GLY 71 N 0.00 0.41 -1.18 -0.13 0.00 -1.85 -3.38 103.07 96.93 2hwt h GLY 71 Ca 0.00 0.14 -0.04 0.00 0.00 0.00 0.00 47.33 47.42 2hwt h GLY 71 CO 0.00 -0.18 -0.10 2.41 0.00 0.00 0.00 176.54 178.67 2hwt n THR 72 N -5.33 0.00 -2.03 4.70 -1.04 -1.26 -5.03 114.28 104.29 2hwt n THR 72 Ca 0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.06 2hwt n THR 72 Cb 0.27 0.17 0.00 0.00 -1.82 0.00 0.00 70.33 68.95 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 2hwt n GLN 73 N 0.00 0.00 0.31 -2.82 7.27 -1.26 -1.54 117.38 119.34 2hwt n GLN 73 Ca -0.09 0.00 0.18 0.00 0.07 0.00 0.00 57.00 57.16 2hwt n GLN 73 Cb 0.46 0.00 0.97 0.00 2.41 0.00 0.00 30.24 34.07 2hwt n GLN 73 CO 0.00 0.00 0.00 0.78 0.07 0.00 0.00 177.06 177.91 2hwt h GLY 74 N 0.00 0.00 2.00 1.69 0.00 -1.99 0.14 103.07 104.92 2hwt h GLY 74 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 2hwt h GLY 74 CO 0.00 0.00 -0.14 -2.09 0.00 0.00 0.00 176.54 174.31 2hwt h GLU 75 N 0.00 0.00 0.00 4.80 4.81 -1.91 -2.17 114.58 120.11 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2hwt h GLU 75 Cb 0.27 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.65 2hwt h GLU 75 CO 0.00 0.14 0.00 0.00 -0.73 0.00 0.00 179.01 178.42 2hwt h ALA 76 N 1.86 1.00 0.00 2.92 0.00 0.11 -1.26 119.26 123.89 2hwt h ALA 76 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2hwt h ALA 76 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2hwt h ALA 76 CO 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 179.25 179.18 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 1.12 -1.58 -2.51 114.38 111.41 2hwt h ARG 77 Ca 0.00 0.00 -0.15 0.00 -1.11 0.00 0.00 59.98 58.72 2hwt h ARG 77 Cb 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 29.99 2hwt h ARG 77 CO 0.00 0.00 -0.81 0.00 -3.11 0.00 0.00 179.97 176.05 2hwt h ALA 78 N 2.02 0.17 0.04 2.80 0.00 -1.45 -3.38 119.26 119.45 2hwt h ALA 78 Ca 0.00 -0.94 0.03 0.00 0.00 0.00 0.00 54.91 54.00 2hwt h ALA 78 Cb 0.20 0.48 -0.05 0.00 0.00 0.00 0.00 17.79 18.43 2hwt h ALA 78 CO 0.00 0.46 -0.30 -0.92 0.00 0.00 0.00 179.25 178.48 2hwt h TYR 79 N -1.00 -0.83 0.00 0.00 5.03 -1.62 -3.44 116.97 115.10 2hwt h TYR 79 Ca -0.22 0.02 0.00 0.00 2.58 0.00 0.00 58.73 61.11 2hwt h TYR 79 Cb 1.16 0.36 0.00 0.00 1.55 0.00 0.00 36.73 39.80 2hwt h TYR 79 CO 0.15 -0.40 0.00 0.43 -1.32 0.00 0.00 178.16 177.01 2hwt n SER 80 N -5.40 0.00 -1.18 -2.11 7.64 -0.96 -4.70 113.62 106.91 2hwt n SER 80 Ca -0.05 0.00 -0.01 0.00 1.01 0.00 0.00 58.87 59.81 2hwt n SER 80 Cb 0.32 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.51 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 0.05 -3.72 1.43 2.81 -1.26 -4.47 117.12 111.96 2hwt n MET 81 Ca 0.00 -0.25 -0.37 0.00 -1.81 0.00 0.00 57.70 55.27 2hwt n MET 81 Cb 0.00 0.23 -0.12 0.00 -0.71 0.00 0.00 33.22 32.62 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 -2.08 3.65 0.35 0.03 1.02 -1.26 -4.97 119.74 116.47 2hwt s LYS 82 Ca 0.03 -0.49 0.06 0.00 0.02 0.00 0.00 55.97 55.59 2hwt s LYS 82 Cb 0.00 -3.39 0.64 0.00 -0.52 0.00 0.00 37.83 34.56 2hwt s LYS 82 CO 0.02 -0.22 1.87 0.93 -0.92 0.00 0.00 175.35 177.03 2hwt h GLU 83 N 8.26 0.42 -0.24 1.68 5.08 -1.97 -1.38 114.58 126.44 2hwt h GLU 83 Ca -0.37 -0.10 0.07 0.00 -1.00 0.00 0.00 59.36 57.96 2hwt h GLU 83 Cb 1.17 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 2hwt h GLU 83 CO 0.58 0.51 0.30 0.22 -1.00 0.00 0.00 179.01 179.62 2hwt h ASP 84 N 0.40 0.00 0.00 1.42 3.58 -1.99 0.46 116.42 120.30 2hwt h ASP 84 Ca 0.08 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.53 2hwt h ASP 84 Cb 0.38 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.43 2hwt h ASP 84 CO 0.02 0.00 -0.00 0.35 -2.88 0.00 0.00 179.24 176.73 2hwt n THR 85 N -3.64 1.06 -1.64 2.25 -2.24 -0.82 -4.96 114.28 104.28 2hwt n THR 85 Ca 0.03 -1.09 -0.54 0.00 -2.27 0.00 0.00 64.05 60.19 2hwt n THR 85 Cb 0.43 0.45 -0.06 0.00 -2.10 0.00 0.00 70.33 69.05 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 -0.57 1.24 0.11 -0.78 3.00 0.15 -0.80 116.66 119.02 2hwt n ARG 86 Ca 0.01 0.45 0.00 0.00 -0.00 0.00 0.00 57.85 58.31 2hwt n ARG 86 Cb 0.28 -2.12 0.00 0.00 0.00 0.00 0.00 32.46 30.61 2hwt n ARG 86 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 2hwt n LEU 87 N 3.82 0.36 -4.42 6.15 4.77 -1.03 -4.75 117.00 121.91 2hwt n LEU 87 Ca 0.22 0.35 -0.22 0.00 -0.03 0.00 0.00 56.01 56.33 2hwt n LEU 87 Cb 0.18 0.10 -0.09 0.00 -2.33 0.00 0.00 43.42 41.28 2hwt n LEU 87 CO 0.70 -0.78 -0.20 -0.70 -1.33 0.00 0.00 177.39 175.08 2hwt s GLU 88 N -1.99 1.76 0.41 3.23 2.56 -0.62 -5.01 118.70 119.03 2hwt s GLU 88 Ca 0.00 -2.03 0.00 0.00 0.00 0.00 0.00 54.97 52.94 2hwt s GLU 88 Cb 0.00 -0.35 0.00 0.00 2.00 0.00 0.00 34.13 35.78 2hwt s GLU 88 CO 0.00 -0.45 0.00 0.41 -0.56 0.00 0.00 175.26 174.66 2hwt n GLY 89 N -0.73 -1.82 3.63 -1.50 0.00 -1.26 -3.42 105.19 100.08 2hwt n GLY 89 Ca -0.02 -1.82 -0.29 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.52 -0.10 1.61 0.04 -1.26 -5.05 135.00 129.72 2hwt s PRO 90 Ca 0.00 0.19 -0.03 0.00 0.04 0.00 0.00 61.00 61.20 2hwt s PRO 90 Cb 0.00 -1.66 0.05 0.00 0.04 0.00 0.00 34.50 32.94 2hwt s PRO 90 CO 0.00 -3.30 0.15 -1.58 0.04 0.00 0.00 177.00 172.31 2hwt s TRP 91 N -2.98 -0.12 -0.06 0.56 0.51 -0.84 -5.02 118.94 110.99 2hwt s TRP 91 Ca 0.68 0.41 0.05 0.00 -2.12 0.00 0.00 56.10 55.12 2hwt s TRP 91 Cb -0.14 -0.35 -0.02 0.00 -0.81 0.00 0.00 33.47 32.15 2hwt s TRP 91 CO 0.57 -0.33 -0.20 -2.00 -0.51 0.00 0.00 176.95 174.48 2hwt s GLU 92 N 2.26 2.59 0.09 4.98 -6.30 -1.26 -1.82 118.70 119.24 2hwt s GLU 92 Ca 0.04 -0.81 -0.04 0.00 -2.50 0.00 0.00 54.97 51.66 2hwt s GLU 92 Cb -0.13 -2.28 -0.03 0.00 0.00 0.00 0.00 34.13 31.69 2hwt s GLU 92 CO -0.07 0.46 0.08 0.71 0.02 0.00 0.00 175.26 176.46 2hwt s TYR 93 N -0.33 0.49 0.00 5.30 2.02 0.59 -5.01 117.35 120.42 2hwt s TYR 93 Ca 0.02 -0.95 0.00 0.00 -0.37 0.00 0.00 57.07 55.76 2hwt s TYR 93 Cb -0.13 -0.29 0.00 0.00 -0.40 0.00 0.00 41.96 41.14 2hwt s TYR 93 CO 0.02 -0.49 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.01 0.00 0.00 0.71 0.00 -1.26 -0.48 105.19 104.15 2hwt n GLY 94 Ca -0.12 -1.70 0.04 0.00 0.00 0.00 0.00 46.02 44.25 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11