#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 3.94 0.14 0.00 3.52 -1.26 -5.09 118.95 120.20 2hwt s ARG 3 Ca 0.00 0.26 0.04 0.00 -0.13 0.00 0.00 55.73 55.91 2hwt s ARG 3 Cb 0.00 -3.27 -0.04 0.00 -1.56 0.00 0.00 34.95 30.08 2hwt s ARG 3 CO 0.00 0.57 0.12 -0.65 -0.81 0.00 0.00 175.30 174.53 2hwt s GLN 4 N -0.61 2.92 0.25 5.12 -0.21 -1.26 -5.13 119.66 120.74 2hwt s GLN 4 Ca 0.21 -0.80 0.12 0.00 0.02 0.00 0.00 55.36 54.91 2hwt s GLN 4 Cb -0.15 -2.69 -0.05 0.00 1.00 0.00 0.00 33.01 31.13 2hwt s GLN 4 CO 0.10 0.51 -0.21 0.14 -2.12 0.00 0.00 175.29 173.71 2hwt s VAL 5 N -1.63 2.45 0.29 1.09 -7.23 -1.26 -5.14 120.40 108.97 2hwt s VAL 5 Ca 0.31 -2.29 -0.14 0.00 -1.81 0.00 0.00 61.98 58.04 2hwt s VAL 5 Cb -0.11 -2.25 -0.08 0.00 0.56 0.00 0.00 36.38 34.49 2hwt s VAL 5 CO 0.23 -0.31 0.69 -0.63 -0.31 0.00 0.00 175.10 174.76 2hwt s ILE 6 N -2.26 4.74 0.58 -0.62 1.09 -1.26 -5.07 121.20 118.40 2hwt s ILE 6 Ca 0.27 0.85 -0.15 0.00 -1.10 0.00 0.00 60.65 60.53 2hwt s ILE 6 Cb -0.06 -3.63 -0.05 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.13 -0.13 1.02 0.00 -0.10 0.00 0.00 174.94 175.87 2hwt s TRP 8 N -2.73 3.19 -0.31 0.00 0.52 -0.10 -4.86 118.94 114.65 2hwt s TRP 8 Ca 0.59 -0.89 -0.17 0.00 0.02 0.00 0.00 56.10 55.66 2hwt s TRP 8 Cb -0.12 -2.33 -0.02 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.40 -0.57 0.46 0.00 0.02 0.00 0.00 176.95 177.26 2hwt s PHE 10 N 2.26 0.97 -0.06 0.00 -0.71 -1.21 -1.20 117.98 118.03 2hwt s PHE 10 Ca 0.18 -1.07 0.02 0.00 -1.04 0.00 0.00 56.93 55.01 2hwt s PHE 10 Cb -0.16 -0.57 0.02 0.00 -1.21 0.00 0.00 43.02 41.10 2hwt s PHE 10 CO 0.11 -0.31 -0.09 0.99 -1.34 0.00 0.00 175.22 174.59 2hwt s THR 11 N -3.79 0.88 -0.21 -4.49 2.01 -0.28 -3.84 115.64 105.91 2hwt s THR 11 Ca 0.20 -0.32 -0.05 0.00 0.31 0.00 0.00 61.69 61.83 2hwt s THR 11 Cb 0.07 -0.84 -0.02 0.00 0.01 0.00 0.00 72.50 71.71 2hwt s THR 11 CO 0.00 0.30 0.01 -0.22 -0.69 0.00 0.00 174.62 174.02 2hwt s LEU 12 N 0.84 3.25 -0.18 4.42 2.96 0.36 -3.07 118.68 127.25 2hwt s LEU 12 Ca -0.12 -0.23 -0.05 0.00 -0.22 0.00 0.00 54.13 53.51 2hwt s LEU 12 Cb -0.15 -1.84 -0.03 0.00 0.50 0.00 0.00 46.19 44.68 2hwt s LEU 12 CO 0.02 0.03 -0.00 0.54 -1.32 0.00 0.00 176.35 175.61 2hwt s ASN 13 N 1.21 4.94 -0.95 3.68 2.20 -1.26 -0.08 114.94 124.68 2hwt s ASN 13 Ca 0.03 -0.14 -0.10 0.00 -0.94 0.00 0.00 52.86 51.72 2hwt s ASN 13 Cb -0.15 -1.83 -0.01 0.00 -2.00 0.00 0.00 41.25 37.26 2hwt s ASN 13 CO 0.01 0.11 0.73 -3.20 -2.94 0.00 0.00 177.10 171.82 2hwt n ASN 14 N 3.93 -5.98 -4.23 3.54 2.85 -1.02 -4.97 115.26 109.39 2hwt n ASN 14 Ca -0.17 -0.73 -0.29 0.00 -0.11 0.00 0.00 54.58 53.28 2hwt n ASN 14 Cb 0.52 -3.61 0.21 0.00 1.24 0.00 0.00 39.78 38.14 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 2hwt s PRO 15 N -4.84 -0.49 0.00 1.20 0.04 -1.26 -5.00 135.00 124.66 2hwt s PRO 15 Ca 0.23 0.19 0.03 0.00 0.04 0.00 0.00 61.00 61.50 2hwt s PRO 15 Cb -0.08 -1.66 0.01 0.00 0.04 0.00 0.00 34.50 32.81 2hwt s PRO 15 CO 0.83 -3.28 0.43 1.28 0.04 0.00 0.00 177.00 176.31 2hwt n LEU 16 N -4.50 0.87 -3.64 -3.56 4.77 -1.26 -5.04 117.00 104.65 2hwt n LEU 16 Ca 0.09 -0.82 -0.02 0.00 -0.03 0.00 0.00 56.01 55.23 2hwt n LEU 16 Cb 0.58 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.66 2hwt n LEU 16 CO 0.51 0.20 1.18 -0.94 -1.33 0.00 0.00 177.39 177.00 2hwt s SER 17 N -0.63 -0.02 0.65 -1.43 1.04 -1.26 -5.17 113.70 106.89 2hwt s SER 17 Ca 0.03 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.30 2hwt s SER 17 Cb 0.03 0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.16 2hwt s SER 17 CO 0.07 -0.03 1.11 -2.16 0.98 0.00 0.00 173.24 173.21 2hwt s PRO 18 N -2.05 2.85 0.86 4.02 0.04 -1.26 -5.04 135.00 134.41 2hwt s PRO 18 Ca 0.12 1.40 -0.12 0.00 0.04 0.00 0.00 61.00 62.44 2hwt s PRO 18 Cb -0.00 -1.96 0.11 0.00 0.04 0.00 0.00 34.50 32.69 2hwt s PRO 18 CO -0.03 -1.22 1.12 -0.51 0.04 0.00 0.00 177.00 176.41 2hwt s LEU 19 N -4.79 2.28 0.11 -3.56 1.43 -1.26 -5.09 118.68 107.81 2hwt s LEU 19 Ca 0.67 1.09 -0.11 0.00 -1.03 0.00 0.00 54.13 54.75 2hwt s LEU 19 Cb -0.21 -3.55 0.01 0.00 0.03 0.00 0.00 46.19 42.48 2hwt s LEU 19 CO 0.40 -2.27 0.27 -0.94 0.23 0.00 0.00 176.35 174.05 2hwt s SER 20 N -4.02 0.00 0.65 2.29 1.04 -1.26 -5.15 113.70 107.26 2hwt s SER 20 Ca 0.62 -0.59 -0.17 0.00 0.48 0.00 0.00 55.95 56.29 2hwt s SER 20 Cb -0.14 0.39 -0.01 0.00 0.10 0.00 0.00 66.02 66.37 2hwt s SER 20 CO 0.53 -0.79 1.23 -0.22 0.98 0.00 0.00 173.24 174.97 2hwt s LEU 21 N -2.86 3.53 -0.06 2.42 2.96 -1.26 -5.03 118.68 118.38 2hwt s LEU 21 Ca 0.06 2.44 0.05 0.00 -0.22 0.00 0.00 54.13 56.45 2hwt s LEU 21 Cb 0.04 -4.60 -0.02 0.00 0.50 0.00 0.00 46.19 42.11 2hwt s LEU 21 CO -0.10 -1.91 -0.21 -2.28 -1.32 0.00 0.00 176.35 170.54 2hwt s HIS 22 N -1.67 2.55 0.55 5.38 5.65 -1.26 -5.00 115.29 121.49 2hwt s HIS 22 Ca 0.78 -0.52 0.34 0.00 0.25 0.00 0.00 55.06 55.91 2hwt s HIS 22 Cb -0.32 -1.63 1.92 0.00 -1.18 0.00 0.00 32.58 31.37 2hwt s HIS 22 CO 0.39 -0.08 2.24 -0.44 -0.65 0.00 0.00 174.74 176.19 2hwt h ASP 23 N 5.89 0.00 0.18 9.88 3.32 -2.01 -2.37 116.42 131.30 2hwt h ASP 23 Ca -0.36 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.34 2hwt h ASP 23 Cb 1.17 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.73 2hwt h ASP 23 CO 0.49 0.03 -1.70 0.28 -1.72 0.00 0.00 179.24 176.61 2hwt h SER 24 N 0.00 0.60 -2.72 6.45 0.02 -2.00 -3.47 113.55 112.43 2hwt h SER 24 Ca -0.00 -0.93 -0.24 0.00 -0.84 0.00 0.00 61.79 59.78 2hwt h SER 24 Cb 0.10 -0.19 0.12 0.00 0.14 0.00 0.00 62.40 62.56 2hwt h SER 24 CO 0.00 1.77 0.11 1.15 -1.14 0.00 0.00 176.83 178.72 2hwt n MET 25 N -3.64 -1.99 0.00 3.45 0.00 -0.89 -2.04 117.12 112.01 2hwt n MET 25 Ca -0.25 -1.09 0.00 0.00 0.00 0.00 0.00 57.70 56.37 2hwt n MET 25 Cb 1.05 -0.95 0.00 0.00 0.00 0.00 0.00 33.22 33.33 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 -3.34 0.06 -4.08 3.17 5.02 -0.81 -4.58 118.16 113.60 2hwt n LYS 26 Ca 0.09 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.25 2hwt n LYS 26 Cb 0.35 -0.88 -0.12 0.00 -0.02 0.00 0.00 35.03 34.36 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 -1.76 0.67 -0.09 2.13 5.04 -1.23 -2.62 117.35 119.49 2hwt s TYR 27 Ca 0.00 -0.46 0.02 0.00 -2.44 0.00 0.00 57.07 54.18 2hwt s TYR 27 Cb 0.00 -0.40 0.01 0.00 0.35 0.00 0.00 41.96 41.92 2hwt s TYR 27 CO 0.00 -0.07 -0.13 -1.17 -1.34 0.00 0.00 175.55 172.83 2hwt s LEU 28 N -1.46 1.64 -0.04 6.97 2.96 -0.12 -3.30 118.68 125.32 2hwt s LEU 28 Ca -0.09 -0.37 -0.01 0.00 -0.22 0.00 0.00 54.13 53.44 2hwt s LEU 28 Cb -0.09 -0.97 0.03 0.00 0.50 0.00 0.00 46.19 45.65 2hwt s LEU 28 CO 0.00 0.01 0.04 -0.69 -1.32 0.00 0.00 176.35 174.40 2hwt s VAL 29 N 0.94 -0.00 0.16 1.68 1.01 -1.14 -0.24 120.40 122.81 2hwt s VAL 29 Ca -0.09 0.32 -0.15 0.00 0.00 0.00 0.00 61.98 62.07 2hwt s VAL 29 Cb -0.15 -0.21 0.02 0.00 0.00 0.00 0.00 36.38 36.04 2hwt s VAL 29 CO -0.00 0.18 0.41 -0.72 0.00 0.00 0.00 175.10 174.97 2hwt s TYR 30 N 1.88 -0.00 0.10 5.22 1.13 -1.03 -2.00 117.35 122.64 2hwt s TYR 30 Ca 0.02 -0.34 -0.14 0.00 -1.41 0.00 0.00 57.07 55.20 2hwt s TYR 30 Cb -0.12 0.22 0.02 0.00 -1.10 0.00 0.00 41.96 40.98 2hwt s TYR 30 CO -0.03 -0.79 0.33 1.14 -2.51 0.00 0.00 175.55 173.69 2hwt s GLN 31 N -3.88 0.96 0.05 -3.49 -2.07 0.19 -2.10 119.66 109.31 2hwt s GLN 31 Ca 0.09 -0.71 -0.14 0.00 -1.82 0.00 0.00 55.36 52.78 2hwt s GLN 31 Cb 0.01 0.41 -0.06 0.00 -1.09 0.00 0.00 33.01 32.28 2hwt s GLN 31 CO -0.05 -0.34 0.45 0.99 -1.32 0.00 0.00 175.29 175.01 2hwt s THR 32 N -3.51 4.98 0.02 3.63 2.01 -1.04 -1.45 115.64 120.28 2hwt s THR 32 Ca 0.01 0.81 0.04 0.00 0.31 0.00 0.00 61.69 62.86 2hwt s THR 32 Cb 0.02 -3.72 -0.02 0.00 0.01 0.00 0.00 72.50 68.79 2hwt s THR 32 CO -0.10 0.47 -0.11 -1.61 -0.69 0.00 0.00 174.62 172.59 2hwt s GLU 33 N -1.37 0.79 -0.07 4.92 2.02 -0.63 0.05 118.70 124.40 2hwt s GLU 33 Ca 0.28 -0.60 -0.13 0.00 0.02 0.00 0.00 54.97 54.55 2hwt s GLU 33 Cb -0.16 -0.75 -0.05 0.00 0.10 0.00 0.00 34.13 33.27 2hwt s GLU 33 CO 0.16 0.19 0.32 -1.14 0.02 0.00 0.00 175.26 174.80 2hwt s GLN 34 N -0.87 3.89 0.00 1.61 -0.44 0.96 -2.44 119.66 122.37 2hwt s GLN 34 Ca 0.00 0.20 0.00 0.00 -2.50 0.00 0.00 55.36 53.07 2hwt s GLN 34 Cb -0.07 -3.27 0.00 0.00 -1.64 0.00 0.00 33.01 28.04 2hwt s GLN 34 CO 0.01 0.59 0.00 0.41 0.50 0.00 0.00 175.29 176.80 2hwt n GLY 35 N 2.27 -1.32 7.00 2.59 0.00 -1.26 -4.71 105.19 109.75 2hwt n GLY 35 Ca -0.15 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 44.80 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 0.00 -0.04 1.61 0.28 -1.26 -4.62 120.64 116.61 2hwt n GLU 36 Ca 0.00 0.00 -0.04 0.00 -0.16 0.00 0.00 57.16 56.96 2hwt n GLU 36 Cb 0.00 0.00 0.04 0.00 1.43 0.00 0.00 31.44 32.91 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 1.69 -0.66 0.17 -1.84 0.00 -1.26 -4.73 120.51 113.88 2hwt n ALA 37 Ca 0.00 -0.19 0.18 0.00 0.00 0.00 0.00 53.44 53.43 2hwt n ALA 37 Cb 0.00 -0.02 0.72 0.00 0.00 0.00 0.00 19.45 20.15 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 -1.23 0.00 -1.15 0.00 0.00 -2.06 -3.41 103.07 95.21 2hwt h GLY 38 Ca -0.05 0.00 -0.50 0.00 0.00 0.00 0.00 47.33 46.78 2hwt h GLY 38 CO 0.03 0.00 0.36 -1.31 0.00 0.00 0.00 176.54 175.61 2hwt s ASN 39 N -4.76 4.90 0.40 0.19 0.01 -1.26 -5.01 114.94 109.40 2hwt s ASN 39 Ca -0.04 1.40 0.08 0.00 -0.71 0.00 0.00 52.86 53.59 2hwt s ASN 39 Cb 0.12 -2.19 -0.05 0.00 0.41 0.00 0.00 41.25 39.54 2hwt s ASN 39 CO 0.42 -1.72 0.17 0.27 -1.51 0.00 0.00 177.10 174.73 2hwt s ILE 40 N -3.14 2.46 -0.01 0.60 -4.36 -1.26 -4.46 121.20 111.03 2hwt s ILE 40 Ca 0.60 -1.70 0.06 0.00 -0.26 0.00 0.00 60.65 59.34 2hwt s ILE 40 Cb -0.14 -2.98 -0.02 0.00 1.25 0.00 0.00 42.46 40.58 2hwt s ILE 40 CO 0.54 -0.05 -0.20 -1.38 0.24 0.00 0.00 174.94 174.10 2hwt s HIS 41 N -2.56 1.80 0.09 1.37 -3.43 -1.02 -2.42 115.29 109.11 2hwt s HIS 41 Ca 0.40 -0.34 -0.09 0.00 -0.80 0.00 0.00 55.06 54.23 2hwt s HIS 41 Cb 0.02 -1.15 -0.06 0.00 -1.43 0.00 0.00 32.58 29.97 2hwt s HIS 41 CO 0.23 -0.02 0.40 -0.06 -2.00 0.00 0.00 174.74 173.29 2hwt s PHE 42 N -0.50 3.57 0.10 0.38 0.40 0.89 -1.60 117.98 121.22 2hwt s PHE 42 Ca 0.08 0.77 -0.05 0.00 -0.60 0.00 0.00 56.93 57.13 2hwt s PHE 42 Cb -0.08 -2.15 -0.02 0.00 0.51 0.00 0.00 43.02 41.28 2hwt s PHE 42 CO -0.01 0.51 0.11 -0.65 0.70 0.00 0.00 175.22 175.88 2hwt s GLN 43 N -1.98 0.84 0.00 0.44 -1.52 -0.53 -0.49 119.66 116.42 2hwt s GLN 43 Ca 0.34 -1.17 0.00 0.00 -1.95 0.00 0.00 55.36 52.58 2hwt s GLN 43 Cb -0.14 0.29 0.00 0.00 -0.22 0.00 0.00 33.01 32.94 2hwt s GLN 43 CO 0.18 -0.24 0.00 0.41 -0.25 0.00 0.00 175.29 175.39 2hwt n GLY 44 N -0.04 -0.11 3.27 3.09 0.00 -1.25 0.52 105.19 110.68 2hwt n GLY 44 Ca -0.12 -1.71 -0.28 0.00 0.00 0.00 0.00 46.02 43.92 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 -1.81 2.01 -0.08 1.61 -0.85 -0.85 -3.34 117.35 114.04 2hwt s TYR 45 Ca 0.00 -0.38 0.02 0.00 -0.52 0.00 0.00 57.07 56.18 2hwt s TYR 45 Cb 0.00 -1.23 0.01 0.00 0.38 0.00 0.00 41.96 41.12 2hwt s TYR 45 CO 0.00 0.05 -0.12 0.42 -1.52 0.00 0.00 175.55 174.38 2hwt s ILE 46 N -0.70 1.20 -0.28 -3.49 1.01 -0.41 -2.87 121.20 115.66 2hwt s ILE 46 Ca 0.09 -0.49 -0.10 0.00 0.00 0.00 0.00 60.65 60.16 2hwt s ILE 46 Cb -0.09 -1.11 -0.03 0.00 0.01 0.00 0.00 42.46 41.24 2hwt s ILE 46 CO 0.01 0.38 0.15 -1.61 0.00 0.00 0.00 174.94 173.86 2hwt s GLU 47 N 0.88 3.70 0.98 2.79 2.02 -1.21 -0.93 118.70 126.94 2hwt s GLU 47 Ca -0.10 -0.47 -0.17 0.00 0.02 0.00 0.00 54.97 54.25 2hwt s GLU 47 Cb -0.15 -3.54 0.23 0.00 0.10 0.00 0.00 34.13 30.77 2hwt s GLU 47 CO 0.01 -0.25 1.34 -1.33 0.02 0.00 0.00 175.26 175.05 2hwt n MET 48 N 5.00 -1.30 0.26 1.61 2.81 -1.26 -1.93 117.12 122.31 2hwt n MET 48 Ca -0.15 -2.07 -0.17 0.00 -1.81 0.00 0.00 57.70 53.51 2hwt n MET 48 Cb 0.51 -1.38 -0.09 0.00 -0.71 0.00 0.00 33.22 31.55 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 -0.89 0.00 0.03 3.64 -1.66 -3.39 116.57 114.31 2hwt h LYS 49 Ca -0.43 0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 2hwt h LYS 49 Cb 1.19 0.20 0.00 0.00 -0.41 0.00 0.00 32.23 33.21 2hwt h LYS 49 CO 0.31 -0.59 0.00 1.63 -2.27 0.00 0.00 179.45 178.52 2hwt n LYS 50 N -5.28 0.00 -1.36 1.90 5.02 -1.26 -4.95 118.16 112.23 2hwt n LYS 50 Ca -0.11 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 55.95 2hwt n LYS 50 Cb 0.43 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.35 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 -1.17 2.29 -3.91 1.97 0.63 -1.26 -4.87 116.66 110.35 2hwt n ARG 51 Ca 0.00 -2.01 -0.35 0.00 -0.92 0.00 0.00 57.85 54.57 2hwt n ARG 51 Cb 0.00 -2.10 -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 -1.47 3.19 1.03 5.15 2.01 -1.26 -5.11 115.64 119.18 2hwt s THR 52 Ca 0.60 -0.88 -0.17 0.00 0.31 0.00 0.00 61.69 61.55 2hwt s THR 52 Cb 0.37 -2.61 0.24 0.00 0.01 0.00 0.00 72.50 70.51 2hwt s THR 52 CO -0.17 0.20 1.32 -0.94 -0.69 0.00 0.00 174.62 174.34 2hwt s SER 53 N 1.38 2.52 0.53 3.53 1.04 -1.26 -4.84 113.70 116.61 2hwt s SER 53 Ca 0.01 0.21 0.29 0.00 0.48 0.00 0.00 55.95 56.95 2hwt s SER 53 Cb -0.16 -0.19 1.45 0.00 0.10 0.00 0.00 66.02 67.21 2hwt s SER 53 CO -0.03 -3.10 1.92 0.25 0.98 0.00 0.00 173.24 173.27 2hwt h LEU 54 N -1.89 0.01 -1.71 2.42 5.85 -2.00 0.14 115.31 118.11 2hwt h LEU 54 Ca -0.44 0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.43 2hwt h LEU 54 Cb 1.22 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 2hwt h LEU 54 CO 0.32 0.00 0.46 0.00 -0.34 0.00 0.00 178.44 178.88 2hwt h ALA 55 N 1.61 2.22 -0.21 1.25 0.00 -1.98 0.17 119.26 122.32 2hwt h ALA 55 Ca 0.37 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 55.14 2hwt h ALA 55 Cb 1.48 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.24 2hwt h ALA 55 CO -0.01 -0.41 -0.39 0.78 0.00 0.00 0.00 179.25 179.23 2hwt h GLY 56 N 0.29 0.70 0.50 0.00 0.00 -1.05 -2.37 103.07 101.14 2hwt h GLY 56 Ca 0.33 -0.81 -0.03 0.00 0.00 0.00 0.00 47.33 46.82 2hwt h GLY 56 CO -0.08 0.73 -0.08 -0.33 0.00 0.00 0.00 176.54 176.78 2hwt h MET 57 N 0.33 0.11 -0.34 4.80 2.07 -1.35 -3.16 114.93 117.39 2hwt h MET 57 Ca 0.01 -0.08 0.07 0.00 -2.07 0.00 0.00 59.70 57.64 2hwt h MET 57 Cb 0.99 0.01 -0.02 0.00 -1.87 0.00 0.00 31.60 30.72 2hwt h MET 57 CO 0.09 0.68 0.24 1.57 1.07 0.00 0.00 176.91 180.55 2hwt h LYS 58 N -0.44 0.12 -0.48 1.72 2.10 -0.81 -0.56 116.57 118.21 2hwt h LYS 58 Ca -0.00 -0.01 0.08 0.00 -2.00 0.00 0.00 60.65 58.72 2hwt h LYS 58 Cb 0.68 -0.03 -0.03 0.00 -0.90 0.00 0.00 32.23 31.96 2hwt h LYS 58 CO 0.02 0.08 0.33 0.87 -2.00 0.00 0.00 179.45 178.74 2hwt h LYS 59 N 0.12 0.31 0.20 0.07 1.79 -1.38 0.33 116.57 118.00 2hwt h LYS 59 Ca 0.16 -0.02 -0.32 0.00 -2.18 0.00 0.00 60.65 58.28 2hwt h LYS 59 Cb 0.47 -0.07 0.02 0.00 -1.58 0.00 0.00 32.23 31.06 2hwt h LYS 59 CO -0.02 0.20 -1.50 -0.07 -1.08 0.00 0.00 179.45 176.99 2hwt h LEU 60 N 0.32 0.65 -6.31 2.94 4.07 -1.20 -3.41 115.31 112.37 2hwt h LEU 60 Ca 0.22 -0.76 -0.58 0.00 0.08 0.00 0.00 57.88 56.83 2hwt h LEU 60 Cb 0.45 -0.21 -0.39 0.00 1.08 0.00 0.00 40.66 41.59 2hwt h LEU 60 CO -0.05 1.61 -0.97 -0.38 -1.08 0.00 0.00 178.44 177.57 2hwt n ILE 61 N -3.61 -0.69 -2.07 1.22 -0.00 -0.71 -5.09 119.36 108.41 2hwt n ILE 61 Ca -0.17 -3.79 -0.41 0.00 -0.00 0.00 0.00 62.75 58.38 2hwt n ILE 61 Cb 1.07 -1.80 -0.03 0.00 -0.00 0.00 0.00 39.64 38.88 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 -0.54 3.10 0.00 0.38 0.04 0.11 -3.73 135.00 134.36 2hwt s PRO 62 Ca 0.33 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.40 2hwt s PRO 62 Cb 0.08 -4.24 0.00 0.00 0.04 0.00 0.00 34.50 30.37 2hwt s PRO 62 CO -0.16 -2.15 0.00 0.41 0.04 0.00 0.00 177.00 175.13 2hwt n GLY 63 N 5.48 0.80 3.21 0.56 0.00 -1.26 -5.11 105.19 108.87 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 -1.23 1.20 -0.41 4.61 0.00 -1.24 -4.91 121.76 119.78 2hwt s ALA 64 Ca 0.00 -1.64 -0.18 0.00 0.00 0.00 0.00 51.96 50.14 2hwt s ALA 64 Cb 0.00 1.00 0.02 0.00 0.00 0.00 0.00 23.12 24.14 2hwt s ALA 64 CO 0.00 -0.48 0.51 -1.58 0.00 0.00 0.00 175.76 174.21 2hwt s HIS 65 N -3.96 3.14 0.24 0.00 2.46 -1.18 -4.98 115.29 111.02 2hwt s HIS 65 Ca 0.31 -0.16 0.09 0.00 0.47 0.00 0.00 55.06 55.77 2hwt s HIS 65 Cb 0.07 -3.02 -0.04 0.00 -0.13 0.00 0.00 32.58 29.46 2hwt s HIS 65 CO 0.07 -0.71 0.02 -0.06 -2.47 0.00 0.00 174.74 171.60 2hwt s PHE 66 N 2.38 2.79 -0.23 3.88 0.40 -1.26 -1.13 117.98 124.82 2hwt s PHE 66 Ca 0.16 -0.18 -0.03 0.00 -0.60 0.00 0.00 56.93 56.28 2hwt s PHE 66 Cb -0.16 -1.27 0.12 0.00 0.51 0.00 0.00 43.02 42.22 2hwt s PHE 66 CO 0.15 0.58 0.37 -2.00 0.70 0.00 0.00 175.22 175.02 2hwt s GLU 67 N -3.48 0.33 -0.13 0.44 2.12 -0.34 -4.96 118.70 112.67 2hwt s GLU 67 Ca 0.30 0.60 0.17 0.00 0.36 0.00 0.00 54.97 56.41 2hwt s GLU 67 Cb -0.07 -0.37 0.33 0.00 0.26 0.00 0.00 34.13 34.27 2hwt s GLU 67 CO 0.20 -0.57 1.21 1.17 -0.54 0.00 0.00 175.26 176.73 2hwt n LYS 68 N 5.37 1.82 0.00 4.30 4.81 -1.26 -2.98 118.16 130.21 2hwt n LYS 68 Ca -0.04 -2.57 0.06 0.00 -0.87 0.00 0.00 58.31 54.89 2hwt n LYS 68 Cb 0.50 -1.55 0.32 0.00 0.02 0.00 0.00 35.03 34.32 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2hwt n ARG 69 N -1.12 0.14 -2.84 1.64 3.00 -1.26 -4.84 116.66 111.39 2hwt n ARG 69 Ca 0.16 0.19 -0.09 0.00 -0.00 0.00 0.00 57.85 58.11 2hwt n ARG 69 Cb 0.67 -1.50 0.03 0.00 0.00 0.00 0.00 32.46 31.66 2hwt n ARG 69 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.63 175.50 2hwt n ARG 70 N -1.34 -2.87 -0.12 -0.14 0.63 -1.26 -4.93 116.66 106.63 2hwt n ARG 70 Ca 0.06 0.34 0.08 0.00 -0.92 0.00 0.00 57.85 57.41 2hwt n ARG 70 Cb 0.12 -3.92 0.28 0.00 0.45 0.00 0.00 32.46 29.38 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2hwt n GLY 71 N -1.10 0.40 1.08 5.14 0.00 -1.26 -4.02 105.19 105.43 2hwt n GLY 71 Ca -0.01 -0.39 -0.05 0.00 0.00 0.00 0.00 46.02 45.57 2hwt n GLY 71 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2hwt n THR 72 N 0.38 0.00 -1.54 2.61 -2.24 -1.26 -5.03 114.28 107.21 2hwt n THR 72 Ca 0.14 -0.19 -0.45 0.00 -2.27 0.00 0.00 64.05 61.28 2hwt n THR 72 Cb 0.31 0.58 -0.05 0.00 -2.10 0.00 0.00 70.33 69.07 2hwt n THR 72 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2hwt n GLN 73 N 0.10 1.54 0.00 -0.78 -0.00 -1.26 -0.06 117.38 116.92 2hwt n GLN 73 Ca -0.20 0.40 0.00 0.00 -0.00 0.00 0.00 57.00 57.20 2hwt n GLN 73 Cb 0.78 -2.94 0.00 0.00 -0.00 0.00 0.00 30.24 28.08 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2hwt n GLY 74 N 6.10 2.21 0.11 2.61 0.00 -1.26 -4.85 105.19 110.10 2hwt n GLY 74 Ca 0.35 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.35 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 2.50 0.00 0.00 1.61 4.57 -0.88 -3.10 114.58 119.29 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 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 2hwt h GLU 75 CO 0.00 0.73 0.00 0.00 -1.18 0.00 0.00 179.01 178.56 2hwt n ALA 76 N -2.31 2.30 0.23 2.92 0.00 -1.17 -0.96 120.51 121.52 2hwt n ALA 76 Ca 0.01 -0.10 0.13 0.00 0.00 0.00 0.00 53.44 53.47 2hwt n ALA 76 Cb 0.79 -1.46 0.27 0.00 0.00 0.00 0.00 19.45 19.05 2hwt n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 3.08 -1.85 -2.35 114.38 113.26 2hwt h ARG 77 Ca 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 2hwt h ARG 77 Cb 0.45 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.50 2hwt h ARG 77 CO 0.00 0.02 -1.01 0.00 -1.07 0.00 0.00 179.97 177.90 2hwt n ALA 78 N -2.10 2.42 0.05 0.04 0.00 -1.17 -4.80 120.51 114.94 2hwt n ALA 78 Ca 0.03 -0.01 -0.18 0.00 0.00 0.00 0.00 53.44 53.29 2hwt n ALA 78 Cb 0.49 0.50 -0.14 0.00 0.00 0.00 0.00 19.45 20.30 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 0.46 0.00 0.00 3.20 -1.23 -3.47 116.97 115.93 2hwt h TYR 79 Ca -0.00 -0.34 0.00 0.00 3.14 0.00 0.00 58.73 61.53 2hwt h TYR 79 Cb 1.01 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 39.26 2hwt h TYR 79 CO -0.00 1.46 0.00 0.43 -1.64 0.00 0.00 178.16 178.41 2hwt n SER 80 N -3.44 0.00 -2.35 -2.11 7.64 -0.88 -4.67 113.62 107.81 2hwt n SER 80 Ca -0.20 0.00 -0.07 0.00 1.01 0.00 0.00 58.87 59.60 2hwt n SER 80 Cb 1.05 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 64.27 2hwt n SER 80 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 2hwt n MET 81 N 0.00 0.79 -1.50 1.43 -0.00 -1.26 -4.72 117.12 111.85 2hwt n MET 81 Ca 0.00 -1.73 -0.42 0.00 -0.00 0.00 0.00 57.70 55.56 2hwt n MET 81 Cb 0.00 2.05 -0.08 0.00 -0.00 0.00 0.00 33.22 35.19 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 -0.40 0.67 0.02 3.17 5.02 -1.26 -4.78 118.16 120.60 2hwt n LYS 82 Ca -0.05 0.07 -0.01 0.00 -2.02 0.00 0.00 58.31 56.30 2hwt n LYS 82 Cb 0.44 -2.51 0.28 0.00 -0.02 0.00 0.00 35.03 33.23 2hwt n LYS 82 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 2hwt h GLU 83 N 15.12 0.48 -0.70 1.97 4.81 -1.98 -2.47 114.58 131.81 2hwt h GLU 83 Ca -0.18 -0.12 0.13 0.00 -0.13 0.00 0.00 59.36 59.06 2hwt h GLU 83 Cb 1.30 -0.06 -0.05 0.00 0.63 0.00 0.00 28.75 30.57 2hwt h GLU 83 CO 1.21 0.57 0.47 -0.44 -0.73 0.00 0.00 179.01 180.09 2hwt h ASP 84 N 0.45 0.40 -0.53 1.04 5.19 -2.01 0.27 116.42 121.23 2hwt h ASP 84 Ca 0.09 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.52 2hwt h ASP 84 Cb 0.42 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 39.86 2hwt h ASP 84 CO 0.02 0.22 0.00 0.35 -3.12 0.00 0.00 179.24 176.71 2hwt n THR 85 N -4.48 0.70 -1.83 0.35 -2.24 -0.95 -4.94 114.28 100.89 2hwt n THR 85 Ca 0.13 -0.78 -0.42 0.00 -2.27 0.00 0.00 64.05 60.70 2hwt n THR 85 Cb 0.46 0.58 -0.03 0.00 -2.10 0.00 0.00 70.33 69.25 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 -1.30 4.16 -0.07 -0.78 3.52 0.95 -0.03 118.95 125.40 2hwt s ARG 86 Ca 0.41 2.42 -0.10 0.00 -0.13 0.00 0.00 55.73 58.32 2hwt s ARG 86 Cb 0.22 -4.03 -0.03 0.00 -1.56 0.00 0.00 34.95 29.55 2hwt s ARG 86 CO 0.30 -0.89 -0.20 -0.11 -0.81 0.00 0.00 175.30 173.59 2hwt n LEU 87 N 7.17 1.49 -4.56 -0.88 0.00 0.11 -4.69 117.00 115.63 2hwt n LEU 87 Ca 0.18 0.24 -0.26 0.00 0.00 0.00 0.00 56.01 56.17 2hwt n LEU 87 Cb 0.42 -0.57 -0.09 0.00 0.00 0.00 0.00 43.42 43.18 2hwt n LEU 87 CO 0.65 -0.46 -0.25 -0.70 0.00 0.00 0.00 177.39 176.64 2hwt s GLU 88 N -2.43 1.90 0.39 1.96 2.56 0.10 -4.95 118.70 118.23 2hwt s GLU 88 Ca -0.17 -2.13 0.00 0.00 0.00 0.00 0.00 54.97 52.67 2hwt s GLU 88 Cb 0.02 -1.04 0.00 0.00 2.00 0.00 0.00 34.13 35.11 2hwt s GLU 88 CO 0.25 -0.30 0.00 0.41 -0.56 0.00 0.00 175.26 175.06 2hwt n GLY 89 N -0.93 -1.83 3.65 -1.50 0.00 -1.26 -2.50 105.19 100.83 2hwt n GLY 89 Ca -0.08 -1.83 -0.29 0.00 0.00 0.00 0.00 46.02 43.83 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 -0.09 -0.04 1.61 0.04 -1.26 -5.02 135.00 130.24 2hwt s PRO 90 Ca 0.00 0.34 -0.02 0.00 0.04 0.00 0.00 61.00 61.37 2hwt s PRO 90 Cb 0.00 -1.69 0.03 0.00 0.04 0.00 0.00 34.50 32.87 2hwt s PRO 90 CO 0.00 -3.05 0.09 -1.58 0.04 0.00 0.00 177.00 172.50 2hwt s TRP 91 N -2.97 -0.08 -0.05 0.56 0.51 -0.89 -5.01 118.94 111.01 2hwt s TRP 91 Ca 0.67 0.28 0.06 0.00 -2.12 0.00 0.00 56.10 54.99 2hwt s TRP 91 Cb -0.16 -0.10 -0.02 0.00 -0.81 0.00 0.00 33.47 32.38 2hwt s TRP 91 CO 0.57 -0.10 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.48 2hwt s GLU 92 N 0.79 2.48 0.10 4.98 2.02 -1.26 -2.48 118.70 125.32 2hwt s GLU 92 Ca -0.06 -0.85 -0.03 0.00 0.02 0.00 0.00 54.97 54.05 2hwt s GLU 92 Cb -0.09 -2.21 -0.03 0.00 0.10 0.00 0.00 34.13 31.90 2hwt s GLU 92 CO -0.03 0.48 0.07 0.71 0.02 0.00 0.00 175.26 176.50 2hwt s TYR 93 N -0.39 0.60 0.00 1.61 2.02 0.67 -5.01 117.35 116.85 2hwt s TYR 93 Ca 0.03 -1.04 0.00 0.00 -0.37 0.00 0.00 57.07 55.69 2hwt s TYR 93 Cb -0.12 -0.35 0.00 0.00 -0.40 0.00 0.00 41.96 41.09 2hwt s TYR 93 CO 0.02 -0.49 0.00 0.41 -1.57 0.00 0.00 175.55 173.91 2hwt n GLY 94 N -0.03 -0.33 0.00 0.71 0.00 -1.26 -0.95 105.19 103.33 2hwt n GLY 94 Ca -0.10 -1.47 0.00 0.00 0.00 0.00 0.00 46.02 44.45 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11