#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 2.26 0.17 0.00 0.52 -1.26 -5.04 118.95 115.61 2hwt s ARG 3 Ca 0.00 1.60 0.05 0.00 -0.52 0.00 0.00 55.73 56.86 2hwt s ARG 3 Cb 0.00 -1.86 -0.04 0.00 0.52 0.00 0.00 34.95 33.57 2hwt s ARG 3 CO 0.00 -1.71 0.16 -0.65 0.02 0.00 0.00 175.30 173.13 2hwt s GLN 4 N -4.06 2.97 0.25 3.54 -0.21 -1.26 -5.13 119.66 115.76 2hwt s GLN 4 Ca 0.71 -0.85 0.11 0.00 0.02 0.00 0.00 55.36 55.34 2hwt s GLN 4 Cb -0.25 -2.68 -0.05 0.00 1.00 0.00 0.00 33.01 31.03 2hwt s GLN 4 CO 0.45 0.48 -0.19 0.14 -2.12 0.00 0.00 175.29 174.06 2hwt s VAL 5 N -1.79 2.25 0.24 1.09 -7.23 -1.26 -5.14 120.40 108.57 2hwt s VAL 5 Ca 0.32 -2.31 -0.18 0.00 -1.81 0.00 0.00 61.98 58.00 2hwt s VAL 5 Cb -0.10 -2.20 -0.08 0.00 0.56 0.00 0.00 36.38 34.56 2hwt s VAL 5 CO 0.24 -0.43 0.71 -0.63 -0.31 0.00 0.00 175.10 174.68 2hwt s ILE 6 N -2.55 4.64 0.56 -0.62 1.09 -1.26 -5.04 121.20 118.01 2hwt s ILE 6 Ca 0.27 1.13 -0.15 0.00 -1.10 0.00 0.00 60.65 60.79 2hwt s ILE 6 Cb -0.04 -3.77 -0.06 0.00 -1.06 0.00 0.00 42.46 37.53 2hwt s ILE 6 CO 0.12 0.10 1.01 0.00 -0.10 0.00 0.00 174.94 176.07 2hwt s TRP 8 N -2.65 3.23 -0.32 0.00 0.52 0.98 -4.80 118.94 115.91 2hwt s TRP 8 Ca 0.60 -1.13 -0.18 0.00 0.02 0.00 0.00 56.10 55.41 2hwt s TRP 8 Cb -0.12 -2.35 -0.01 0.00 -1.15 0.00 0.00 33.47 29.84 2hwt s TRP 8 CO 0.36 -0.66 0.51 0.00 0.02 0.00 0.00 176.95 177.18 2hwt s PHE 10 N 2.36 1.34 -0.09 0.00 -0.71 -1.10 -1.68 117.98 118.11 2hwt s PHE 10 Ca 0.19 -0.99 0.01 0.00 -1.04 0.00 0.00 56.93 55.11 2hwt s PHE 10 Cb -0.15 -0.77 0.02 0.00 -1.21 0.00 0.00 43.02 40.91 2hwt s PHE 10 CO 0.12 -0.16 -0.10 0.99 -1.34 0.00 0.00 175.22 174.73 2hwt s THR 11 N -3.58 1.08 -0.25 -4.49 2.01 -0.31 -3.69 115.64 106.41 2hwt s THR 11 Ca 0.26 -0.40 -0.07 0.00 0.31 0.00 0.00 61.69 61.80 2hwt s THR 11 Cb 0.06 -1.03 -0.02 0.00 0.01 0.00 0.00 72.50 71.51 2hwt s THR 11 CO 0.06 0.36 0.05 -0.22 -0.69 0.00 0.00 174.62 174.17 2hwt s LEU 12 N 1.10 3.37 -0.15 4.42 2.96 -0.66 -3.17 118.68 126.55 2hwt s LEU 12 Ca -0.06 -0.31 -0.06 0.00 -0.22 0.00 0.00 54.13 53.48 2hwt s LEU 12 Cb -0.14 -1.88 -0.04 0.00 0.50 0.00 0.00 46.19 44.63 2hwt s LEU 12 CO -0.01 -0.05 0.06 0.20 -1.32 0.00 0.00 176.35 175.23 2hwt s ASN 13 N 1.57 5.67 -1.05 3.68 0.01 -1.26 -0.23 114.94 123.34 2hwt s ASN 13 Ca 0.06 0.16 -0.16 0.00 -0.71 0.00 0.00 52.86 52.20 2hwt s ASN 13 Cb -0.15 -1.88 -0.00 0.00 0.41 0.00 0.00 41.25 39.62 2hwt s ASN 13 CO 0.02 0.25 0.75 -3.20 -1.51 0.00 0.00 177.10 173.42 2hwt n ASN 14 N 3.00 -5.53 -4.77 -1.22 5.15 -0.66 -4.91 115.26 106.32 2hwt n ASN 14 Ca -0.18 -0.91 -0.39 0.00 -0.60 0.00 0.00 54.58 52.50 2hwt n ASN 14 Cb 0.53 -3.30 -0.02 0.00 -0.53 0.00 0.00 39.78 36.46 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2hwt s PRO 15 N -5.53 4.19 0.00 1.20 0.04 -1.26 -4.94 135.00 128.71 2hwt s PRO 15 Ca 0.35 1.95 0.27 0.00 0.04 0.00 0.00 61.00 63.61 2hwt s PRO 15 Cb -0.13 -2.84 0.87 0.00 0.04 0.00 0.00 34.50 32.44 2hwt s PRO 15 CO 0.86 -0.23 1.64 1.28 0.04 0.00 0.00 177.00 180.59 2hwt n LEU 16 N 0.40 0.82 -3.64 -3.56 4.77 -1.26 -4.95 117.00 109.57 2hwt n LEU 16 Ca 0.02 -0.15 -0.02 0.00 -0.03 0.00 0.00 56.01 55.83 2hwt n LEU 16 Cb 0.45 -0.16 -0.02 0.00 -2.33 0.00 0.00 43.42 41.36 2hwt n LEU 16 CO 0.53 0.16 1.19 -0.44 -1.33 0.00 0.00 177.39 177.50 2hwt s SER 17 N -2.54 -0.01 0.61 -1.43 0.01 -1.26 -5.17 113.70 103.92 2hwt s SER 17 Ca 0.24 -0.00 -0.17 0.00 1.31 0.00 0.00 55.95 57.33 2hwt s SER 17 Cb 0.19 0.01 -0.02 0.00 0.21 0.00 0.00 66.02 66.40 2hwt s SER 17 CO 0.52 -0.01 1.12 -2.16 0.41 0.00 0.00 173.24 173.12 2hwt s PRO 18 N -2.02 3.04 0.89 12.44 0.04 -1.26 -5.04 135.00 143.09 2hwt s PRO 18 Ca 0.12 1.48 -0.13 0.00 0.04 0.00 0.00 61.00 62.51 2hwt s PRO 18 Cb -0.01 -1.97 0.13 0.00 0.04 0.00 0.00 34.50 32.69 2hwt s PRO 18 CO -0.02 -1.08 1.17 -0.51 0.04 0.00 0.00 177.00 176.60 2hwt s LEU 19 N -4.42 2.19 0.02 -3.56 1.43 -1.26 -5.10 118.68 107.99 2hwt s LEU 19 Ca 0.69 0.82 -0.13 0.00 -1.03 0.00 0.00 54.13 54.48 2hwt s LEU 19 Cb -0.22 -3.15 0.02 0.00 0.03 0.00 0.00 46.19 42.87 2hwt s LEU 19 CO 0.35 -2.41 0.28 -0.94 0.23 0.00 0.00 176.35 173.86 2hwt s SER 20 N -4.30 -0.11 0.65 2.29 1.04 -1.26 -5.15 113.70 106.87 2hwt s SER 20 Ca 0.64 -0.13 -0.17 0.00 0.48 0.00 0.00 55.95 56.77 2hwt s SER 20 Cb -0.12 0.32 -0.04 0.00 0.10 0.00 0.00 66.02 66.28 2hwt s SER 20 CO 0.52 -0.54 0.73 -0.11 0.98 0.00 0.00 173.24 174.82 2hwt n LEU 21 N 0.86 2.14 -4.32 2.42 7.94 -1.26 -5.00 117.00 119.78 2hwt n LEU 21 Ca -0.20 0.70 -0.32 0.00 -1.11 0.00 0.00 56.01 55.08 2hwt n LEU 21 Cb 0.58 -1.29 -0.15 0.00 0.53 0.00 0.00 43.42 43.09 2hwt n LEU 21 CO 0.21 -2.55 -0.51 -2.28 -1.11 0.00 0.00 177.39 171.15 2hwt s HIS 22 N -1.74 2.63 0.62 1.96 5.65 -1.26 -5.00 115.29 118.15 2hwt s HIS 22 Ca 0.71 -0.71 0.33 0.00 0.25 0.00 0.00 55.06 55.64 2hwt s HIS 22 Cb -0.39 -1.71 1.90 0.00 -1.18 0.00 0.00 32.58 31.20 2hwt s HIS 22 CO 0.52 -0.22 2.20 -0.44 -0.65 0.00 0.00 174.74 176.15 2hwt h ASP 23 N 6.35 0.00 0.16 9.88 5.19 -2.02 -1.80 116.42 134.18 2hwt h ASP 23 Ca -0.28 0.00 -0.30 0.00 -0.62 0.00 0.00 57.03 55.82 2hwt h ASP 23 Cb 1.20 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.72 2hwt h ASP 23 CO 0.50 0.00 -1.49 0.28 -3.12 0.00 0.00 179.24 175.42 2hwt h SER 24 N 0.00 0.54 -2.68 6.45 0.02 -2.00 -3.47 113.55 112.41 2hwt h SER 24 Ca 0.03 -0.91 -0.23 0.00 -0.84 0.00 0.00 61.79 59.84 2hwt h SER 24 Cb 0.25 -0.17 0.11 0.00 0.14 0.00 0.00 62.40 62.73 2hwt h SER 24 CO -0.00 1.67 0.10 1.15 -1.14 0.00 0.00 176.83 178.61 2hwt n MET 25 N -3.80 -1.96 0.00 3.45 0.00 -0.68 -2.32 117.12 111.82 2hwt n MET 25 Ca -0.23 -1.05 0.00 0.00 0.00 0.00 0.00 57.70 56.42 2hwt n MET 25 Cb 0.98 -0.92 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 -3.29 0.64 -4.25 3.17 4.76 -0.70 -4.60 118.16 113.90 2hwt n LYS 26 Ca 0.09 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.34 2hwt n LYS 26 Cb 0.34 -0.74 -0.13 0.00 -1.84 0.00 0.00 35.03 32.66 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 -1.49 1.14 -0.07 2.13 5.04 -1.18 -1.49 117.35 121.43 2hwt s TYR 27 Ca 0.00 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.24 2hwt s TYR 27 Cb 0.00 -0.66 0.02 0.00 0.35 0.00 0.00 41.96 41.67 2hwt s TYR 27 CO 0.00 0.03 -0.06 -1.17 -1.34 0.00 0.00 175.55 173.01 2hwt s LEU 28 N -1.36 1.20 -0.04 6.97 2.96 0.48 -2.85 118.68 126.04 2hwt s LEU 28 Ca -0.01 -0.19 -0.02 0.00 -0.22 0.00 0.00 54.13 53.69 2hwt s LEU 28 Cb -0.09 -0.61 0.03 0.00 0.50 0.00 0.00 46.19 46.03 2hwt s LEU 28 CO 0.01 -0.08 0.07 -0.69 -1.32 0.00 0.00 176.35 174.35 2hwt s VAL 29 N 1.27 -0.12 0.07 1.68 1.01 -1.16 -0.28 120.40 122.88 2hwt s VAL 29 Ca -0.05 0.39 -0.18 0.00 0.00 0.00 0.00 61.98 62.14 2hwt s VAL 29 Cb -0.14 -0.16 0.04 0.00 0.00 0.00 0.00 36.38 36.12 2hwt s VAL 29 CO -0.02 0.16 0.42 -0.72 0.00 0.00 0.00 175.10 174.94 2hwt s TYR 30 N 2.02 -0.26 0.06 5.22 1.13 -0.94 -2.17 117.35 122.42 2hwt s TYR 30 Ca 0.03 0.13 -0.07 0.00 -1.41 0.00 0.00 57.07 55.75 2hwt s TYR 30 Cb -0.12 0.25 -0.01 0.00 -1.10 0.00 0.00 41.96 40.97 2hwt s TYR 30 CO -0.03 -0.63 0.13 -0.65 -2.51 0.00 0.00 175.55 171.86 2hwt s GLN 31 N -2.95 0.70 -0.06 -3.49 -0.21 0.13 -2.36 119.66 111.43 2hwt s GLN 31 Ca -0.02 -0.88 -0.05 0.00 0.02 0.00 0.00 55.36 54.43 2hwt s GLN 31 Cb 0.00 0.28 -0.04 0.00 1.00 0.00 0.00 33.01 34.25 2hwt s GLN 31 CO -0.06 -0.19 0.18 0.99 -2.12 0.00 0.00 175.29 174.08 2hwt s THR 32 N -3.27 5.45 0.04 -0.19 2.01 -1.16 -0.23 115.64 118.29 2hwt s THR 32 Ca 0.01 0.05 0.00 0.00 0.31 0.00 0.00 61.69 62.06 2hwt s THR 32 Cb 0.03 -3.48 -0.03 0.00 0.01 0.00 0.00 72.50 69.02 2hwt s THR 32 CO -0.08 0.46 -0.04 -0.70 -0.69 0.00 0.00 174.62 173.57 2hwt s GLU 33 N -1.51 0.48 -0.09 4.92 2.12 -0.63 -1.01 118.70 122.97 2hwt s GLU 33 Ca 0.22 -0.87 -0.15 0.00 0.36 0.00 0.00 54.97 54.53 2hwt s GLU 33 Cb -0.12 0.04 -0.05 0.00 0.26 0.00 0.00 34.13 34.26 2hwt s GLU 33 CO 0.12 -0.05 0.36 -1.14 -0.54 0.00 0.00 175.26 174.02 2hwt s GLN 34 N -2.39 4.10 0.00 4.30 -0.44 -1.25 -2.62 119.66 121.36 2hwt s GLN 34 Ca -0.06 0.27 0.00 0.00 -2.50 0.00 0.00 55.36 53.07 2hwt s GLN 34 Cb -0.04 -3.34 0.00 0.00 -1.64 0.00 0.00 33.01 27.99 2hwt s GLN 34 CO -0.04 0.41 0.00 0.41 0.50 0.00 0.00 175.29 176.58 2hwt n GLY 35 N 2.72 0.07 3.10 2.59 0.00 -1.25 -4.99 105.19 107.42 2hwt n GLY 35 Ca -0.12 -1.05 -0.21 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 -0.44 -1.12 -1.23 1.61 0.28 -1.26 -4.42 120.64 114.06 2hwt n GLU 36 Ca 0.00 1.03 0.16 0.00 -0.16 0.00 0.00 57.16 58.19 2hwt n GLU 36 Cb 0.00 -1.41 -0.05 0.00 1.43 0.00 0.00 31.44 31.41 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 0.39 -3.19 0.00 -1.84 0.00 -1.26 -3.83 120.51 110.78 2hwt n ALA 37 Ca -0.05 0.50 0.23 0.00 0.00 0.00 0.00 53.44 54.12 2hwt n ALA 37 Cb 0.55 -1.17 0.72 0.00 0.00 0.00 0.00 19.45 19.55 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 -1.16 0.00 -1.43 0.00 0.00 -2.03 -3.42 103.07 95.03 2hwt h GLY 38 Ca -0.03 0.00 -0.46 0.00 0.00 0.00 0.00 47.33 46.84 2hwt h GLY 38 CO 0.03 0.00 -0.85 0.70 0.00 0.00 0.00 176.54 176.42 2hwt n ASN 39 N -3.88 -2.24 -4.43 0.19 3.02 -1.25 -4.86 115.26 101.81 2hwt n ASN 39 Ca 0.11 -0.12 -0.21 0.00 -0.03 0.00 0.00 54.58 54.33 2hwt n ASN 39 Cb 0.75 -1.03 -0.10 0.00 -0.61 0.00 0.00 39.78 38.79 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 -2.28 1.48 0.01 2.41 -4.36 -1.26 -3.97 121.20 113.23 2hwt s ILE 40 Ca 0.59 -2.08 -0.01 0.00 -0.26 0.00 0.00 60.65 58.89 2hwt s ILE 40 Cb -0.15 -2.54 -0.01 0.00 1.25 0.00 0.00 42.46 41.02 2hwt s ILE 40 CO 0.66 -0.22 0.00 -1.38 0.24 0.00 0.00 174.94 174.24 2hwt s HIS 41 N -3.12 0.13 0.13 1.37 -3.43 -1.08 -1.65 115.29 107.64 2hwt s HIS 41 Ca 0.31 -0.26 -0.07 0.00 -0.80 0.00 0.00 55.06 54.24 2hwt s HIS 41 Cb 0.05 -0.10 -0.06 0.00 -1.43 0.00 0.00 32.58 31.05 2hwt s HIS 41 CO 0.12 -0.12 0.41 -0.06 -2.00 0.00 0.00 174.74 173.10 2hwt s PHE 42 N -0.82 3.50 -0.07 0.38 0.08 0.68 -1.61 117.98 120.13 2hwt s PHE 42 Ca -0.09 0.69 -0.06 0.00 0.12 0.00 0.00 56.93 57.59 2hwt s PHE 42 Cb -0.06 -2.10 0.02 0.00 -0.57 0.00 0.00 43.02 40.31 2hwt s PHE 42 CO -0.00 0.44 0.18 -0.65 -0.10 0.00 0.00 175.22 175.08 2hwt s GLN 43 N -2.42 0.21 0.00 0.44 1.11 0.68 -1.65 119.66 118.04 2hwt s GLN 43 Ca 0.39 0.27 0.00 0.00 0.01 0.00 0.00 55.36 56.03 2hwt s GLN 43 Cb -0.13 0.08 0.00 0.00 -1.01 0.00 0.00 33.01 31.95 2hwt s GLN 43 CO 0.22 -0.04 0.00 0.41 0.01 0.00 0.00 175.29 175.89 2hwt n GLY 44 N 3.11 -1.99 3.25 3.09 0.00 -1.24 0.21 105.19 111.62 2hwt n GLY 44 Ca -0.14 -1.23 -0.28 0.00 0.00 0.00 0.00 46.02 44.37 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 -2.55 1.96 -0.11 1.61 -0.85 -0.92 -2.73 117.35 113.75 2hwt s TYR 45 Ca 0.00 -0.38 0.03 0.00 -0.52 0.00 0.00 57.07 56.20 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 0.02 -0.21 0.42 -1.52 0.00 0.00 175.55 174.26 2hwt s ILE 46 N -0.62 1.88 -0.33 -3.49 1.01 0.10 -2.97 121.20 116.78 2hwt s ILE 46 Ca 0.09 -0.89 -0.14 0.00 0.00 0.00 0.00 60.65 59.71 2hwt s ILE 46 Cb -0.09 -1.66 -0.02 0.00 0.01 0.00 0.00 42.46 40.71 2hwt s ILE 46 CO 0.00 0.52 0.29 -1.61 0.00 0.00 0.00 174.94 174.14 2hwt s GLU 47 N 0.68 3.63 0.88 2.79 2.02 -1.13 -0.01 118.70 127.56 2hwt s GLU 47 Ca -0.11 -0.45 -0.15 0.00 0.02 0.00 0.00 54.97 54.28 2hwt s GLU 47 Cb -0.16 -3.77 0.20 0.00 0.10 0.00 0.00 34.13 30.50 2hwt s GLU 47 CO 0.02 -0.43 1.20 -1.33 0.02 0.00 0.00 175.26 174.75 2hwt n MET 48 N 5.23 -1.17 0.21 1.61 2.81 -1.26 -1.72 117.12 122.83 2hwt n MET 48 Ca -0.11 -1.86 -0.09 0.00 -1.81 0.00 0.00 57.70 53.82 2hwt n MET 48 Cb 0.50 -1.24 -0.04 0.00 -0.71 0.00 0.00 33.22 31.73 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 -0.55 0.00 0.03 3.64 -1.71 -3.38 116.57 114.59 2hwt h LYS 49 Ca -0.39 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 2hwt h LYS 49 Cb 1.07 0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 2hwt h LYS 49 CO 0.27 -0.37 0.00 1.63 -2.27 0.00 0.00 179.45 178.72 2hwt n LYS 50 N -3.68 0.00 -1.40 1.90 5.02 -1.26 -4.92 118.16 113.82 2hwt n LYS 50 Ca -0.07 0.00 -0.26 0.00 -2.02 0.00 0.00 58.31 55.96 2hwt n LYS 50 Cb 0.23 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.16 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 -1.19 2.80 -4.05 1.97 3.00 -1.26 -4.85 116.66 113.08 2hwt n ARG 51 Ca 0.00 -2.09 -0.33 0.00 -0.00 0.00 0.00 57.85 55.43 2hwt n ARG 51 Cb 0.00 -2.26 -0.15 0.00 0.00 0.00 0.00 32.46 30.05 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 -0.50 2.36 0.98 5.15 2.01 -1.26 -5.11 115.64 119.27 2hwt s THR 52 Ca 0.62 -1.17 -0.17 0.00 0.31 0.00 0.00 61.69 61.28 2hwt s THR 52 Cb 0.31 -2.18 0.23 0.00 0.01 0.00 0.00 72.50 70.86 2hwt s THR 52 CO -0.11 0.26 1.31 -1.54 -0.69 0.00 0.00 174.62 173.84 2hwt n SER 53 N 4.58 0.01 -0.15 3.53 3.41 -1.26 -4.84 113.62 118.90 2hwt n SER 53 Ca -0.17 -1.46 0.26 0.00 -0.26 0.00 0.00 58.87 57.24 2hwt n SER 53 Cb 0.47 -1.01 0.71 0.00 -0.26 0.00 0.00 64.21 64.12 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 0.02 -1.46 1.04 5.85 -2.00 0.13 115.31 118.89 2hwt h LEU 54 Ca -0.42 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.43 2hwt h LEU 54 Cb 1.17 -0.00 -0.06 0.00 0.37 0.00 0.00 40.66 42.15 2hwt h LEU 54 CO 0.30 0.01 0.52 0.00 -0.34 0.00 0.00 178.44 178.93 2hwt h ALA 55 N 1.59 1.97 -0.29 1.25 0.00 -1.98 0.22 119.26 122.03 2hwt h ALA 55 Ca 0.39 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 55.24 2hwt h ALA 55 Cb 1.54 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 2hwt h ALA 55 CO -0.01 -0.17 -0.07 0.78 0.00 0.00 0.00 179.25 179.78 2hwt h GLY 56 N 0.55 0.60 0.52 0.00 0.00 -1.05 -1.98 103.07 101.71 2hwt h GLY 56 Ca 0.39 -0.50 -0.03 0.00 0.00 0.00 0.00 47.33 47.18 2hwt h GLY 56 CO -0.14 0.46 -0.11 -0.33 0.00 0.00 0.00 176.54 176.41 2hwt h MET 57 N 0.32 0.14 -0.34 4.80 2.07 -1.39 -3.15 114.93 117.39 2hwt h MET 57 Ca 0.07 -0.10 0.10 0.00 -2.07 0.00 0.00 59.70 57.70 2hwt h MET 57 Cb 0.55 0.02 -0.01 0.00 -1.87 0.00 0.00 31.60 30.28 2hwt h MET 57 CO 0.03 0.71 0.25 -0.22 1.07 0.00 0.00 176.91 178.75 2hwt h LYS 58 N -0.40 0.00 -0.20 1.72 3.64 -0.65 0.08 116.57 120.76 2hwt h LYS 58 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2hwt h LYS 58 Cb 0.72 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 2hwt h LYS 58 CO 0.02 0.00 0.13 -0.22 -2.27 0.00 0.00 179.45 177.11 2hwt h LYS 59 N 0.00 0.26 0.22 1.90 3.64 -1.31 0.29 116.57 121.58 2hwt h LYS 59 Ca 0.16 -0.02 -0.32 0.00 -1.27 0.00 0.00 60.65 59.20 2hwt h LYS 59 Cb 0.65 -0.06 0.03 0.00 -0.41 0.00 0.00 32.23 32.44 2hwt h LYS 59 CO -0.00 0.17 -1.42 -0.07 -2.27 0.00 0.00 179.45 175.86 2hwt h LEU 60 N 0.27 0.74 -6.25 5.20 4.07 -1.07 -3.41 115.31 114.86 2hwt h LEU 60 Ca 0.07 -0.79 -0.58 0.00 0.08 0.00 0.00 57.88 56.66 2hwt h LEU 60 Cb -0.03 -0.24 -0.38 0.00 1.08 0.00 0.00 40.66 41.09 2hwt h LEU 60 CO -0.02 1.62 -1.02 -0.38 -1.08 0.00 0.00 178.44 177.57 2hwt n ILE 61 N -3.67 -1.03 -2.05 1.22 -0.00 -0.88 -5.09 119.36 107.86 2hwt n ILE 61 Ca -0.15 -3.62 -0.40 0.00 -0.00 0.00 0.00 62.75 58.58 2hwt n ILE 61 Cb 1.09 -1.75 -0.03 0.00 -0.00 0.00 0.00 39.64 38.94 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 -0.35 2.88 0.00 0.38 0.04 0.98 -3.55 135.00 135.38 2hwt s PRO 62 Ca 0.34 0.84 0.00 0.00 0.04 0.00 0.00 61.00 62.22 2hwt s PRO 62 Cb 0.08 -4.31 0.00 0.00 0.04 0.00 0.00 34.50 30.31 2hwt s PRO 62 CO -0.17 -2.42 0.00 0.41 0.04 0.00 0.00 177.00 174.86 2hwt n GLY 63 N 5.58 0.86 3.35 0.56 0.00 -1.26 -5.11 105.19 109.18 2hwt n GLY 63 Ca 0.21 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.14 1.91 -0.41 4.61 0.00 -1.23 -4.93 121.76 120.56 2hwt s ALA 64 Ca 0.00 -1.87 -0.18 0.00 0.00 0.00 0.00 51.96 49.90 2hwt s ALA 64 Cb 0.00 0.73 0.02 0.00 0.00 0.00 0.00 23.12 23.86 2hwt s ALA 64 CO 0.00 -0.34 0.51 -1.58 0.00 0.00 0.00 175.76 174.35 2hwt s HIS 65 N -3.51 3.14 0.24 0.00 2.46 -1.19 -4.98 115.29 111.46 2hwt s HIS 65 Ca 0.34 -0.18 0.08 0.00 0.47 0.00 0.00 55.06 55.77 2hwt s HIS 65 Cb 0.07 -3.03 -0.04 0.00 -0.13 0.00 0.00 32.58 29.45 2hwt s HIS 65 CO 0.12 -0.72 0.05 -0.06 -2.47 0.00 0.00 174.74 171.66 2hwt s PHE 66 N 2.38 2.85 -0.22 3.88 0.40 -1.26 -1.16 117.98 124.85 2hwt s PHE 66 Ca 0.16 -0.17 -0.04 0.00 -0.60 0.00 0.00 56.93 56.28 2hwt s PHE 66 Cb -0.16 -1.29 0.11 0.00 0.51 0.00 0.00 43.02 42.20 2hwt s PHE 66 CO 0.15 0.57 0.35 -2.00 0.70 0.00 0.00 175.22 175.00 2hwt s GLU 67 N -3.58 0.30 -0.22 0.44 2.12 -0.68 -4.97 118.70 112.12 2hwt s GLU 67 Ca 0.31 0.59 0.14 0.00 0.36 0.00 0.00 54.97 56.38 2hwt s GLU 67 Cb -0.07 -0.40 0.57 0.00 0.26 0.00 0.00 34.13 34.49 2hwt s GLU 67 CO 0.21 -0.54 1.50 1.17 -0.54 0.00 0.00 175.26 177.06 2hwt n LYS 68 N 5.36 2.93 0.00 4.30 4.81 -1.26 -3.12 118.16 131.18 2hwt n LYS 68 Ca -0.05 -2.95 0.12 0.00 -0.87 0.00 0.00 58.31 54.56 2hwt n LYS 68 Cb 0.50 -1.91 0.72 0.00 0.02 0.00 0.00 35.03 34.35 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 -0.52 0.70 -3.03 1.64 1.74 -1.26 -4.87 116.66 111.06 2hwt n ARG 69 Ca 0.26 0.01 -0.12 0.00 -0.77 0.00 0.00 57.85 57.24 2hwt n ARG 69 Cb 1.00 -1.50 0.04 0.00 -1.02 0.00 0.00 32.46 30.99 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 -1.06 -4.15 -0.15 5.56 0.63 -1.26 -4.92 116.66 111.30 2hwt n ARG 70 Ca 0.17 0.45 0.08 0.00 -0.92 0.00 0.00 57.85 57.63 2hwt n ARG 70 Cb 0.11 -4.31 0.25 0.00 0.45 0.00 0.00 32.46 28.96 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 -1.27 0.65 0.54 5.14 0.00 -1.26 -3.92 105.19 105.08 2hwt n GLY 71 Ca -0.02 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.56 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 0.55 0.00 -3.01 2.61 -2.24 -1.26 -4.96 114.28 105.97 2hwt n THR 72 Ca 0.14 -0.04 -0.44 0.00 -2.27 0.00 0.00 64.05 61.45 2hwt n THR 72 Cb 0.34 0.35 -0.01 0.00 -2.10 0.00 0.00 70.33 68.91 2hwt n THR 72 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 2hwt s GLN 73 N 0.00 3.90 0.00 -0.78 2.00 -1.25 -4.13 119.66 119.40 2hwt s GLN 73 Ca 0.01 -2.37 0.00 0.00 -2.00 0.00 0.00 55.36 51.00 2hwt s GLN 73 Cb 0.01 -4.91 0.00 0.00 0.80 0.00 0.00 33.01 28.91 2hwt s GLN 73 CO -0.01 -1.68 0.00 0.41 -0.50 0.00 0.00 175.29 173.52 2hwt n GLY 74 N 4.40 -0.20 0.33 2.59 0.00 -1.26 -4.89 105.19 106.16 2hwt n GLY 74 Ca 0.29 -0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.47 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 4.81 -1.99 0.10 114.58 119.11 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 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 2hwt h GLU 75 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 179.01 178.28 2hwt h ALA 76 N 1.82 1.00 0.00 2.92 0.00 -1.91 -1.29 119.26 121.80 2hwt h ALA 76 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2hwt h ALA 76 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.23 2hwt h ALA 76 CO -0.00 0.00 0.00 -0.09 0.00 0.00 0.00 179.25 179.16 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.43 -0.97 -1.91 114.38 113.93 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2hwt h ARG 77 Cb 0.13 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 2hwt h ARG 77 CO 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 179.97 178.46 2hwt n ALA 78 N -1.85 0.17 -0.06 2.80 0.00 -0.49 -4.72 120.51 116.36 2hwt n ALA 78 Ca 0.02 -0.20 -0.07 0.00 0.00 0.00 0.00 53.44 53.18 2hwt n ALA 78 Cb 0.25 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.69 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 -0.25 0.00 0.00 3.20 -1.70 -3.44 116.97 114.78 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 0.00 0.15 0.00 0.00 1.54 0.00 0.00 36.73 38.42 2hwt h TYR 79 CO 0.00 -0.17 0.00 0.43 -1.64 0.00 0.00 178.16 176.78 2hwt n SER 80 N -5.28 0.00 -1.27 -2.11 7.64 -0.72 -4.63 113.62 107.26 2hwt n SER 80 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.87 2hwt n SER 80 Cb 0.19 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.39 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 0.77 -2.92 1.43 2.81 -1.26 -5.01 117.12 112.94 2hwt n MET 81 Ca 0.00 0.00 -0.43 0.00 -1.81 0.00 0.00 57.70 55.46 2hwt n MET 81 Cb 0.00 0.00 -0.04 0.00 -0.71 0.00 0.00 33.22 32.47 2hwt n MET 81 CO 0.00 0.00 0.00 0.21 1.51 0.00 0.00 175.97 177.69 2hwt s LYS 82 N -1.79 3.19 0.36 0.03 2.20 -1.26 -4.90 119.74 117.57 2hwt s LYS 82 Ca 0.00 -0.65 0.06 0.00 -0.36 0.00 0.00 55.97 55.02 2hwt s LYS 82 Cb 0.00 -4.14 0.68 0.00 -1.51 0.00 0.00 37.83 32.86 2hwt s LYS 82 CO 0.00 -1.56 1.89 0.93 -0.36 0.00 0.00 175.35 176.25 2hwt h GLU 83 N 9.34 0.41 -0.38 4.03 5.08 -1.94 0.32 114.58 131.44 2hwt h GLU 83 Ca -0.28 -0.09 -0.11 0.00 -1.00 0.00 0.00 59.36 57.89 2hwt h GLU 83 Cb 1.08 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.25 2hwt h GLU 83 CO 1.10 0.48 -0.21 0.22 -1.00 0.00 0.00 179.01 179.60 2hwt h ASP 84 N 0.39 0.74 -0.63 1.42 3.58 -2.02 -2.81 116.42 117.09 2hwt h ASP 84 Ca 0.08 -0.26 0.00 0.00 0.42 0.00 0.00 57.03 57.28 2hwt h ASP 84 Cb 0.35 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.19 2hwt h ASP 84 CO 0.01 0.93 0.00 0.41 -2.88 0.00 0.00 179.24 177.72 2hwt n THR 85 N -4.12 0.85 -2.68 2.25 -1.04 -0.95 -4.97 114.28 103.62 2hwt n THR 85 Ca 0.00 -0.92 -0.34 0.00 -2.04 0.00 0.00 64.05 60.75 2hwt n THR 85 Cb 0.42 0.65 -0.05 0.00 -1.82 0.00 0.00 70.33 69.53 2hwt n THR 85 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2hwt s ARG 86 N -1.14 4.08 -0.25 -2.82 6.06 0.11 -3.87 118.95 121.13 2hwt s ARG 86 Ca 0.46 1.28 -0.06 0.00 -2.50 0.00 0.00 55.73 54.91 2hwt s ARG 86 Cb 0.25 -2.24 -0.13 0.00 0.06 0.00 0.00 34.95 32.89 2hwt s ARG 86 CO 0.33 -0.17 -0.27 -0.11 -2.50 0.00 0.00 175.30 172.57 2hwt n LEU 87 N -0.61 2.36 -4.18 -0.88 0.00 -0.18 -4.80 117.00 108.71 2hwt n LEU 87 Ca 0.07 0.10 -0.15 0.00 0.00 0.00 0.00 56.01 56.03 2hwt n LEU 87 Cb 0.53 -0.79 -0.08 0.00 0.00 0.00 0.00 43.42 43.08 2hwt n LEU 87 CO 0.39 0.71 -0.07 -0.70 0.00 0.00 0.00 177.39 177.72 2hwt s GLU 88 N -2.47 1.57 0.32 1.96 2.12 -0.27 -4.97 118.70 116.97 2hwt s GLU 88 Ca -0.34 -1.74 0.00 0.00 0.36 0.00 0.00 54.97 53.26 2hwt s GLU 88 Cb 0.11 0.35 0.00 0.00 0.26 0.00 0.00 34.13 34.85 2hwt s GLU 88 CO 0.49 -0.59 0.00 0.41 -0.54 0.00 0.00 175.26 175.04 2hwt n GLY 89 N -0.46 -1.80 3.62 -1.50 0.00 -1.26 -3.01 105.19 100.78 2hwt n GLY 89 Ca 0.03 -1.87 -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 -0.60 -0.07 1.61 0.04 -1.26 -5.03 135.00 129.68 2hwt s PRO 90 Ca 0.00 0.16 -0.03 0.00 0.04 0.00 0.00 61.00 61.17 2hwt s PRO 90 Cb 0.00 -1.65 0.04 0.00 0.04 0.00 0.00 34.50 32.93 2hwt s PRO 90 CO 0.00 -3.35 0.15 -1.58 0.04 0.00 0.00 177.00 172.26 2hwt s TRP 91 N -2.99 -0.16 -0.05 0.56 0.51 -0.99 -5.02 118.94 110.80 2hwt s TRP 91 Ca 0.69 0.53 0.06 0.00 -2.12 0.00 0.00 56.10 55.25 2hwt s TRP 91 Cb -0.13 -0.20 -0.02 0.00 -0.81 0.00 0.00 33.47 32.31 2hwt s TRP 91 CO 0.57 -0.22 -0.22 -2.00 -0.51 0.00 0.00 176.95 174.57 2hwt s GLU 92 N 1.80 2.52 0.09 4.98 2.12 -1.26 -2.21 118.70 126.74 2hwt s GLU 92 Ca -0.02 -0.85 -0.03 0.00 0.36 0.00 0.00 54.97 54.42 2hwt s GLU 92 Cb -0.12 -2.22 -0.03 0.00 0.26 0.00 0.00 34.13 32.03 2hwt s GLU 92 CO -0.06 0.45 0.08 0.71 -0.54 0.00 0.00 175.26 175.90 2hwt s TYR 93 N -0.32 0.53 0.00 5.30 2.02 0.62 -5.01 117.35 120.49 2hwt s TYR 93 Ca 0.01 -0.99 0.00 0.00 -0.37 0.00 0.00 57.07 55.73 2hwt s TYR 93 Cb -0.13 -0.31 0.00 0.00 -0.40 0.00 0.00 41.96 41.12 2hwt s TYR 93 CO 0.02 -0.49 0.00 0.41 -1.57 0.00 0.00 175.55 173.92 2hwt n GLY 94 N -0.02 -0.13 0.00 0.71 0.00 -1.26 -0.38 105.19 104.10 2hwt n GLY 94 Ca -0.11 -1.73 0.02 0.00 0.00 0.00 0.00 46.02 44.20 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11