#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 4.11 0.14 0.00 1.81 -1.26 -5.00 118.95 118.75 2hwt s ARG 3 Ca 0.00 2.58 -0.04 0.00 -1.72 0.00 0.00 55.73 56.55 2hwt s ARG 3 Cb 0.00 -2.98 -0.05 0.00 -0.45 0.00 0.00 34.95 31.47 2hwt s ARG 3 CO 0.00 -0.56 0.36 1.14 -0.68 0.00 0.00 175.30 175.56 2hwt s GLN 4 N -1.78 3.59 0.23 3.54 -2.07 -1.26 -5.11 119.66 116.79 2hwt s GLN 4 Ca 0.55 -0.15 0.10 0.00 -1.82 0.00 0.00 55.36 54.04 2hwt s GLN 4 Cb -0.47 -2.86 -0.05 0.00 -1.09 0.00 0.00 33.01 28.54 2hwt s GLN 4 CO 0.60 0.47 -0.19 0.14 -1.32 0.00 0.00 175.29 174.99 2hwt s VAL 5 N -1.67 2.17 0.30 3.63 -7.23 -1.26 -5.14 120.40 111.20 2hwt s VAL 5 Ca 0.40 -2.21 -0.13 0.00 -1.81 0.00 0.00 61.98 58.22 2hwt s VAL 5 Cb -0.12 -2.13 -0.08 0.00 0.56 0.00 0.00 36.38 34.61 2hwt s VAL 5 CO 0.26 -0.38 0.69 -0.63 -0.31 0.00 0.00 175.10 174.72 2hwt s ILE 6 N -2.39 4.75 0.56 -0.62 1.09 -1.26 -4.98 121.20 118.34 2hwt s ILE 6 Ca 0.24 0.82 -0.15 0.00 -1.10 0.00 0.00 60.65 60.46 2hwt s ILE 6 Cb -0.05 -3.61 -0.06 0.00 -1.06 0.00 0.00 42.46 37.68 2hwt s ILE 6 CO 0.11 -0.16 1.02 0.00 -0.10 0.00 0.00 174.94 175.80 2hwt s TRP 8 N -2.66 3.16 -0.27 0.00 0.52 0.18 -4.86 118.94 115.01 2hwt s TRP 8 Ca 0.60 -0.85 -0.11 0.00 0.02 0.00 0.00 56.10 55.76 2hwt s TRP 8 Cb -0.12 -2.29 -0.05 0.00 -1.15 0.00 0.00 33.47 29.86 2hwt s TRP 8 CO 0.37 -0.54 0.18 0.00 0.02 0.00 0.00 176.95 176.98 2hwt s PHE 10 N 1.55 0.99 -0.03 0.00 -0.71 -1.22 -1.53 117.98 117.02 2hwt s PHE 10 Ca 0.07 -1.12 0.02 0.00 -1.04 0.00 0.00 56.93 54.86 2hwt s PHE 10 Cb -0.15 -0.57 0.01 0.00 -1.21 0.00 0.00 43.02 41.10 2hwt s PHE 10 CO 0.09 -0.37 -0.07 0.99 -1.34 0.00 0.00 175.22 174.52 2hwt s THR 11 N -3.86 0.67 -0.16 -4.49 2.01 0.14 -3.76 115.64 106.19 2hwt s THR 11 Ca 0.22 -0.26 0.00 0.00 0.31 0.00 0.00 61.69 61.97 2hwt s THR 11 Cb 0.07 -0.63 0.03 0.00 0.01 0.00 0.00 72.50 71.97 2hwt s THR 11 CO 0.02 0.23 -0.13 -0.22 -0.69 0.00 0.00 174.62 173.82 2hwt s LEU 12 N 0.47 1.86 -0.11 4.42 2.96 -0.23 -2.21 118.68 125.84 2hwt s LEU 12 Ca -0.07 -0.60 -0.11 0.00 -0.22 0.00 0.00 54.13 53.13 2hwt s LEU 12 Cb -0.11 -1.21 -0.05 0.00 0.50 0.00 0.00 46.19 45.33 2hwt s LEU 12 CO 0.01 -0.08 0.24 0.54 -1.32 0.00 0.00 176.35 175.74 2hwt s ASN 13 N 1.45 6.49 -0.93 3.68 2.20 -1.26 -0.10 114.94 126.47 2hwt s ASN 13 Ca 0.03 0.58 -0.09 0.00 -0.94 0.00 0.00 52.86 52.44 2hwt s ASN 13 Cb -0.14 -2.14 -0.01 0.00 -2.00 0.00 0.00 41.25 36.97 2hwt s ASN 13 CO -0.10 0.30 0.72 -3.20 -2.94 0.00 0.00 177.10 171.87 2hwt n ASN 14 N 2.46 -5.94 -4.77 3.54 5.15 -0.89 -4.91 115.26 109.90 2hwt n ASN 14 Ca -0.16 -0.73 -0.40 0.00 -0.60 0.00 0.00 54.58 52.70 2hwt n ASN 14 Cb 0.53 -3.49 -0.02 0.00 -0.53 0.00 0.00 39.78 36.27 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 -4.80 4.29 0.01 1.20 0.04 -1.26 -4.94 135.00 129.54 2hwt s PRO 15 Ca 0.21 1.99 0.26 0.00 0.04 0.00 0.00 61.00 63.49 2hwt s PRO 15 Cb -0.07 -2.94 0.64 0.00 0.04 0.00 0.00 34.50 32.17 2hwt s PRO 15 CO 0.84 -0.17 1.51 1.28 0.04 0.00 0.00 177.00 180.50 2hwt n LEU 16 N 0.59 0.42 -3.60 -3.56 4.77 -1.26 -4.95 117.00 109.40 2hwt n LEU 16 Ca 0.01 0.11 -0.04 0.00 -0.03 0.00 0.00 56.01 56.07 2hwt n LEU 16 Cb 0.44 -0.29 -0.02 0.00 -2.33 0.00 0.00 43.42 41.22 2hwt n LEU 16 CO 0.55 0.09 1.03 -0.44 -1.33 0.00 0.00 177.39 177.28 2hwt s SER 17 N -3.09 -0.12 0.62 -1.43 0.01 -1.26 -5.17 113.70 103.26 2hwt s SER 17 Ca 0.11 -0.00 -0.16 0.00 1.31 0.00 0.00 55.95 57.21 2hwt s SER 17 Cb 0.17 0.13 -0.02 0.00 0.21 0.00 0.00 66.02 66.52 2hwt s SER 17 CO 0.67 -0.21 1.12 -2.16 0.41 0.00 0.00 173.24 173.06 2hwt s PRO 18 N -2.38 2.98 1.00 12.44 0.04 -1.26 -5.03 135.00 142.79 2hwt s PRO 18 Ca 0.10 1.46 -0.13 0.00 0.04 0.00 0.00 61.00 62.46 2hwt s PRO 18 Cb -0.01 -1.97 0.19 0.00 0.04 0.00 0.00 34.50 32.75 2hwt s PRO 18 CO -0.04 -1.12 1.11 -0.51 0.04 0.00 0.00 177.00 176.48 2hwt s LEU 19 N -4.52 1.60 -0.02 -3.56 1.43 -1.26 -5.09 118.68 107.26 2hwt s LEU 19 Ca 0.69 1.02 -0.13 0.00 -1.03 0.00 0.00 54.13 54.68 2hwt s LEU 19 Cb -0.22 -3.17 0.02 0.00 0.03 0.00 0.00 46.19 42.85 2hwt s LEU 19 CO 0.37 -3.11 0.28 -0.44 0.23 0.00 0.00 176.35 173.68 2hwt s SER 20 N -3.71 -0.17 0.65 2.29 0.01 -1.26 -5.15 113.70 106.38 2hwt s SER 20 Ca 0.66 0.09 -0.17 0.00 1.31 0.00 0.00 55.95 57.84 2hwt s SER 20 Cb -0.16 0.33 -0.06 0.00 0.21 0.00 0.00 66.02 66.34 2hwt s SER 20 CO 0.56 -0.40 0.56 -0.11 0.41 0.00 0.00 173.24 174.26 2hwt n LEU 21 N 1.48 1.04 -4.29 2.44 7.94 -1.26 -4.99 117.00 119.36 2hwt n LEU 21 Ca -0.21 0.66 -0.32 0.00 -1.11 0.00 0.00 56.01 55.03 2hwt n LEU 21 Cb 0.56 -1.21 -0.16 0.00 0.53 0.00 0.00 43.42 43.14 2hwt n LEU 21 CO 0.21 -2.99 -0.51 -2.28 -1.11 0.00 0.00 177.39 170.70 2hwt s HIS 22 N -1.80 2.65 0.62 1.96 5.65 -1.26 -4.99 115.29 118.11 2hwt s HIS 22 Ca 0.68 -0.84 0.33 0.00 0.25 0.00 0.00 55.06 55.47 2hwt s HIS 22 Cb -0.39 -1.75 1.84 0.00 -1.18 0.00 0.00 32.58 31.10 2hwt s HIS 22 CO 0.56 -0.30 2.15 0.22 -0.65 0.00 0.00 174.74 176.71 2hwt h ASP 23 N 6.61 0.00 0.22 9.88 3.58 -2.02 -1.28 116.42 133.41 2hwt h ASP 23 Ca -0.23 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 56.87 2hwt h ASP 23 Cb 1.22 0.00 0.01 0.00 1.72 0.00 0.00 39.33 42.28 2hwt h ASP 23 CO 0.50 0.00 -1.72 0.28 -2.88 0.00 0.00 179.24 175.42 2hwt h SER 24 N 0.00 0.61 -2.88 2.28 0.02 -2.00 -3.47 113.55 108.11 2hwt h SER 24 Ca 0.05 -0.90 -0.25 0.00 -0.84 0.00 0.00 61.79 59.85 2hwt h SER 24 Cb 0.37 -0.20 0.11 0.00 0.14 0.00 0.00 62.40 62.82 2hwt h SER 24 CO -0.00 1.75 0.17 1.15 -1.14 0.00 0.00 176.83 178.76 2hwt n MET 25 N -3.58 -1.42 0.00 3.45 0.00 -0.48 -2.26 117.12 112.83 2hwt n MET 25 Ca -0.24 -1.14 0.00 0.00 0.00 0.00 0.00 57.70 56.32 2hwt n MET 25 Cb 1.08 -0.88 0.00 0.00 0.00 0.00 0.00 33.22 33.42 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 -3.02 0.31 -4.09 3.17 4.76 -1.04 -4.64 118.16 113.61 2hwt n LYS 26 Ca 0.09 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.40 2hwt n LYS 26 Cb 0.35 -0.85 -0.12 0.00 -1.84 0.00 0.00 35.03 32.56 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 -1.71 0.72 -0.08 2.13 5.04 -1.24 -2.14 117.35 120.07 2hwt s TYR 27 Ca 0.00 -0.46 0.01 0.00 -2.44 0.00 0.00 57.07 54.19 2hwt s TYR 27 Cb 0.00 -0.43 0.02 0.00 0.35 0.00 0.00 41.96 41.90 2hwt s TYR 27 CO 0.00 -0.06 -0.11 -1.17 -1.34 0.00 0.00 175.55 172.87 2hwt s LEU 28 N -1.45 1.51 -0.05 6.97 2.96 0.05 -3.48 118.68 125.18 2hwt s LEU 28 Ca -0.08 -0.31 -0.01 0.00 -0.22 0.00 0.00 54.13 53.51 2hwt s LEU 28 Cb -0.09 -0.84 0.03 0.00 0.50 0.00 0.00 46.19 45.79 2hwt s LEU 28 CO 0.01 -0.02 0.02 -0.69 -1.32 0.00 0.00 176.35 174.35 2hwt s VAL 29 N 1.00 0.14 0.10 1.68 1.01 -1.08 -0.19 120.40 123.07 2hwt s VAL 29 Ca -0.08 0.24 -0.17 0.00 0.00 0.00 0.00 61.98 61.97 2hwt s VAL 29 Cb -0.15 -0.33 0.04 0.00 0.00 0.00 0.00 36.38 35.94 2hwt s VAL 29 CO -0.00 0.20 0.41 -0.72 0.00 0.00 0.00 175.10 174.99 2hwt s TYR 30 N 1.86 -0.23 0.05 5.22 1.13 -1.05 -1.82 117.35 122.51 2hwt s TYR 30 Ca 0.02 0.01 -0.08 0.00 -1.41 0.00 0.00 57.07 55.61 2hwt s TYR 30 Cb -0.12 0.25 -0.00 0.00 -1.10 0.00 0.00 41.96 40.99 2hwt s TYR 30 CO -0.04 -0.66 0.17 1.14 -2.51 0.00 0.00 175.55 173.65 2hwt s GLN 31 N -3.37 0.71 -0.04 -3.49 -2.07 -0.63 -2.31 119.66 108.45 2hwt s GLN 31 Ca 0.00 -0.75 -0.13 0.00 -1.82 0.00 0.00 55.36 52.66 2hwt s GLN 31 Cb 0.01 0.29 -0.05 0.00 -1.09 0.00 0.00 33.01 32.17 2hwt s GLN 31 CO -0.09 -0.20 0.34 0.99 -1.32 0.00 0.00 175.29 175.01 2hwt s THR 32 N -2.93 5.17 0.18 3.63 2.01 -1.19 -1.33 115.64 121.17 2hwt s THR 32 Ca -0.02 0.67 0.02 0.00 0.31 0.00 0.00 61.69 62.67 2hwt s THR 32 Cb 0.01 -3.63 -0.05 0.00 0.01 0.00 0.00 72.50 68.84 2hwt s THR 32 CO -0.06 0.57 -0.00 -1.61 -0.69 0.00 0.00 174.62 172.83 2hwt s GLU 33 N -0.91 1.13 -0.08 4.92 2.02 -0.49 -0.16 118.70 125.13 2hwt s GLU 33 Ca 0.21 -1.54 -0.10 0.00 0.02 0.00 0.00 54.97 53.56 2hwt s GLU 33 Cb -0.15 -0.32 -0.05 0.00 0.10 0.00 0.00 34.13 33.71 2hwt s GLU 33 CO 0.10 -0.12 0.25 -1.14 0.02 0.00 0.00 175.26 174.38 2hwt s GLN 34 N -3.90 3.69 0.00 1.61 -0.44 -1.10 -1.95 119.66 117.56 2hwt s GLN 34 Ca 0.24 0.09 0.00 0.00 -2.50 0.00 0.00 55.36 53.19 2hwt s GLN 34 Cb 0.06 -3.22 0.00 0.00 -1.64 0.00 0.00 33.01 28.21 2hwt s GLN 34 CO 0.04 0.71 0.00 0.41 0.50 0.00 0.00 175.29 176.95 2hwt n GLY 35 N 2.03 2.96 3.41 2.59 0.00 -1.25 -4.95 105.19 109.98 2hwt n GLY 35 Ca -0.17 0.04 -0.59 0.00 0.00 0.00 0.00 46.02 45.30 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 0.37 0.00 1.61 0.28 -1.26 -4.55 120.64 117.09 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 -1.79 0.00 0.00 1.43 0.00 0.00 31.44 31.08 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 7.33 0.00 0.30 -1.84 0.00 -1.26 -2.91 120.51 122.13 2hwt n ALA 37 Ca 0.45 0.00 0.19 0.00 0.00 0.00 0.00 53.44 54.08 2hwt n ALA 37 Cb 0.04 0.00 1.00 0.00 0.00 0.00 0.00 19.45 20.49 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 0.00 0.00 -1.56 0.00 0.00 -2.03 -3.43 103.07 96.04 2hwt h GLY 38 Ca 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.86 2hwt h GLY 38 CO 0.00 0.00 -1.15 0.70 0.00 0.00 0.00 176.54 176.09 2hwt n ASN 39 N -3.38 -2.41 -4.36 0.19 3.02 -1.15 -4.87 115.26 102.31 2hwt n ASN 39 Ca -0.02 -0.07 -0.18 0.00 -0.03 0.00 0.00 54.58 54.28 2hwt n ASN 39 Cb 0.19 -0.95 -0.10 0.00 -0.61 0.00 0.00 39.78 38.30 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 -2.23 1.19 0.07 2.41 -4.36 -1.26 -3.77 121.20 113.24 2hwt s ILE 40 Ca 0.55 -2.05 0.02 0.00 -0.26 0.00 0.00 60.65 58.90 2hwt s ILE 40 Cb -0.11 -2.38 -0.03 0.00 1.25 0.00 0.00 42.46 41.18 2hwt s ILE 40 CO 0.66 -0.31 -0.07 -1.38 0.24 0.00 0.00 174.94 174.08 2hwt s HIS 41 N -3.31 0.77 -0.17 1.37 -3.43 -0.82 -2.09 115.29 107.60 2hwt s HIS 41 Ca 0.29 -0.70 -0.09 0.00 -0.80 0.00 0.00 55.06 53.76 2hwt s HIS 41 Cb 0.05 -0.45 -0.05 0.00 -1.43 0.00 0.00 32.58 30.70 2hwt s HIS 41 CO 0.10 -0.12 0.14 -0.06 -2.00 0.00 0.00 174.74 172.80 2hwt s PHE 42 N -2.44 3.48 -0.09 0.38 0.08 0.86 -1.40 117.98 118.85 2hwt s PHE 42 Ca 0.00 0.41 -0.04 0.00 0.12 0.00 0.00 56.93 57.42 2hwt s PHE 42 Cb -0.03 -2.10 0.04 0.00 -0.57 0.00 0.00 43.02 40.37 2hwt s PHE 42 CO -0.02 0.44 0.20 -0.65 -0.10 0.00 0.00 175.22 175.09 2hwt s GLN 43 N -0.10 0.15 0.00 0.44 1.11 -0.44 -1.07 119.66 119.74 2hwt s GLN 43 Ca 0.11 0.47 0.00 0.00 0.01 0.00 0.00 55.36 55.95 2hwt s GLN 43 Cb -0.11 -0.15 0.00 0.00 -1.01 0.00 0.00 33.01 31.74 2hwt s GLN 43 CO 0.00 -0.17 0.00 0.41 0.01 0.00 0.00 175.29 175.54 2hwt n GLY 44 N 4.26 0.48 3.30 3.09 0.00 -1.25 -1.61 105.19 113.46 2hwt n GLY 44 Ca -0.25 -0.76 -0.29 0.00 0.00 0.00 0.00 46.02 44.72 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 -2.08 2.13 -0.04 1.61 1.13 -0.76 -3.42 117.35 115.93 2hwt s TYR 45 Ca 0.00 -0.40 0.00 0.00 -1.41 0.00 0.00 57.07 55.27 2hwt s TYR 45 Cb 0.00 -1.30 0.02 0.00 -1.10 0.00 0.00 41.96 39.58 2hwt s TYR 45 CO 0.00 0.08 -0.02 0.42 -2.51 0.00 0.00 175.55 173.52 2hwt s ILE 46 N -0.74 0.35 -0.28 -3.49 1.01 -0.36 -2.62 121.20 115.06 2hwt s ILE 46 Ca 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 60.65 60.66 2hwt s ILE 46 Cb -0.09 -0.43 -0.02 0.00 0.01 0.00 0.00 42.46 41.93 2hwt s ILE 46 CO 0.01 0.19 0.13 -1.61 0.00 0.00 0.00 174.94 173.66 2hwt s GLU 47 N 1.08 3.57 0.93 2.79 2.02 -1.23 -0.65 118.70 127.21 2hwt s GLU 47 Ca -0.09 -0.55 -0.16 0.00 0.02 0.00 0.00 54.97 54.19 2hwt s GLU 47 Cb -0.14 -3.49 0.21 0.00 0.10 0.00 0.00 34.13 30.82 2hwt s GLU 47 CO -0.01 -0.29 1.27 -1.33 0.02 0.00 0.00 175.26 174.92 2hwt n MET 48 N 4.97 -1.23 0.05 1.61 2.81 -1.26 -2.50 117.12 121.58 2hwt n MET 48 Ca -0.15 -1.98 -0.12 0.00 -1.81 0.00 0.00 57.70 53.64 2hwt n MET 48 Cb 0.51 -1.30 -0.07 0.00 -0.71 0.00 0.00 33.22 31.64 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 -0.50 0.00 0.03 3.64 -1.72 -3.41 116.57 114.62 2hwt h LYS 49 Ca -0.41 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 2hwt h LYS 49 Cb 1.13 0.11 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 2hwt h LYS 49 CO 0.29 -0.33 0.00 1.63 -2.27 0.00 0.00 179.45 178.77 2hwt n LYS 50 N -4.72 0.00 -1.18 1.90 5.02 -1.26 -4.98 118.16 112.95 2hwt n LYS 50 Ca -0.06 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.02 2hwt n LYS 50 Cb 0.30 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 35.29 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 2.09 -3.77 1.97 0.63 -1.26 -4.87 116.66 111.45 2hwt n ARG 51 Ca 0.00 -1.87 -0.37 0.00 -0.92 0.00 0.00 57.85 54.69 2hwt n ARG 51 Cb 0.00 -1.88 -0.13 0.00 0.45 0.00 0.00 32.46 30.90 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 -2.01 3.92 1.05 5.15 2.01 -1.26 -5.10 115.64 119.40 2hwt s THR 52 Ca 0.46 -0.67 -0.18 0.00 0.31 0.00 0.00 61.69 61.62 2hwt s THR 52 Cb 0.31 -3.00 0.25 0.00 0.01 0.00 0.00 72.50 70.07 2hwt s THR 52 CO -0.11 0.11 1.24 -1.54 -0.69 0.00 0.00 174.62 173.63 2hwt n SER 53 N 4.86 -0.62 0.01 3.53 3.41 -1.26 -4.84 113.62 118.71 2hwt n SER 53 Ca -0.15 -1.37 0.21 0.00 -0.26 0.00 0.00 58.87 57.29 2hwt n SER 53 Cb 0.48 -1.00 0.70 0.00 -0.26 0.00 0.00 64.21 64.13 2hwt n SER 53 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 2hwt h LEU 54 N 0.00 0.00 -1.66 1.04 5.85 -2.00 0.16 115.31 118.70 2hwt h LEU 54 Ca -0.42 0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.45 2hwt h LEU 54 Cb 1.20 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.18 2hwt h LEU 54 CO 0.29 0.00 0.49 0.00 -0.34 0.00 0.00 178.44 178.87 2hwt h ALA 55 N 1.71 2.19 -0.08 1.25 0.00 -1.98 0.44 119.26 122.79 2hwt h ALA 55 Ca 0.25 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.08 2hwt h ALA 55 Cb 1.03 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.78 2hwt h ALA 55 CO -0.00 -0.39 -0.23 0.78 0.00 0.00 0.00 179.25 179.41 2hwt h GLY 56 N 0.34 0.33 0.56 0.00 0.00 -1.28 -2.79 103.07 100.22 2hwt h GLY 56 Ca 0.35 -0.42 -0.03 0.00 0.00 0.00 0.00 47.33 47.23 2hwt h GLY 56 CO -0.10 0.38 -0.09 -0.33 0.00 0.00 0.00 176.54 176.40 2hwt h MET 57 N -0.18 0.15 -0.81 4.80 2.07 -1.41 -3.14 114.93 116.40 2hwt h MET 57 Ca -0.01 -0.09 0.18 0.00 -2.07 0.00 0.00 59.70 57.71 2hwt h MET 57 Cb 0.85 0.01 -0.05 0.00 -1.87 0.00 0.00 31.60 30.54 2hwt h MET 57 CO 0.05 0.67 0.54 -0.22 1.07 0.00 0.00 176.91 179.02 2hwt h LYS 58 N -0.36 0.33 -0.46 1.72 3.64 -0.27 0.17 116.57 121.34 2hwt h LYS 58 Ca 0.00 -0.02 0.10 0.00 -1.27 0.00 0.00 60.65 59.46 2hwt h LYS 58 Cb 0.66 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.38 2hwt h LYS 58 CO 0.02 0.22 0.31 0.87 -2.27 0.00 0.00 179.45 178.60 2hwt h LYS 59 N 0.34 0.18 0.22 1.90 1.79 -1.44 -0.38 116.57 119.18 2hwt h LYS 59 Ca 0.40 -0.01 -0.33 0.00 -2.18 0.00 0.00 60.65 58.53 2hwt h LYS 59 Cb 1.07 -0.04 0.03 0.00 -1.58 0.00 0.00 32.23 31.71 2hwt h LYS 59 CO -0.12 0.12 -1.51 -0.07 -1.08 0.00 0.00 179.45 176.79 2hwt h LEU 60 N 0.19 0.73 -6.46 2.94 4.07 -0.78 -3.39 115.31 112.61 2hwt h LEU 60 Ca 0.21 -0.84 -0.60 0.00 0.08 0.00 0.00 57.88 56.74 2hwt h LEU 60 Cb 0.59 -0.24 -0.41 0.00 1.08 0.00 0.00 40.66 41.68 2hwt h LEU 60 CO -0.03 1.67 -0.71 -0.38 -1.08 0.00 0.00 178.44 177.91 2hwt n ILE 61 N -3.66 1.27 -2.05 1.22 2.08 -0.63 -5.06 119.36 112.54 2hwt n ILE 61 Ca -0.17 -4.73 -0.40 0.00 0.56 0.00 0.00 62.75 58.01 2hwt n ILE 61 Cb 1.09 -2.06 -0.03 0.00 -0.75 0.00 0.00 39.64 37.89 2hwt n ILE 61 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 2hwt s PRO 62 N -1.69 2.85 0.00 0.38 0.04 -0.25 -2.36 135.00 133.98 2hwt s PRO 62 Ca 0.34 0.82 0.00 0.00 0.04 0.00 0.00 61.00 62.19 2hwt s PRO 62 Cb 0.08 -4.32 0.00 0.00 0.04 0.00 0.00 34.50 30.30 2hwt s PRO 62 CO -0.10 -2.45 0.00 0.41 0.04 0.00 0.00 177.00 174.90 2hwt n GLY 63 N 5.59 1.95 3.84 0.56 0.00 -1.26 -5.12 105.19 110.75 2hwt n GLY 63 Ca 0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.65 2.41 -0.35 4.61 0.00 -1.00 -5.02 121.76 120.76 2hwt s ALA 64 Ca 0.00 -0.35 -0.17 0.00 0.00 0.00 0.00 51.96 51.44 2hwt s ALA 64 Cb 0.00 -3.06 -0.01 0.00 0.00 0.00 0.00 23.12 20.06 2hwt s ALA 64 CO 0.00 -1.64 0.45 -1.58 0.00 0.00 0.00 175.76 173.00 2hwt s HIS 65 N -3.28 3.19 0.23 0.00 2.46 -0.94 -4.96 115.29 111.99 2hwt s HIS 65 Ca 0.61 0.08 0.08 0.00 0.47 0.00 0.00 55.06 56.30 2hwt s HIS 65 Cb -0.13 -2.83 -0.04 0.00 -0.13 0.00 0.00 32.58 29.45 2hwt s HIS 65 CO 0.53 -0.50 0.01 -0.06 -2.47 0.00 0.00 174.74 172.24 2hwt s PHE 66 N 2.24 2.79 -0.26 3.88 0.40 -1.26 -0.69 117.98 125.08 2hwt s PHE 66 Ca 0.16 -0.18 -0.04 0.00 -0.60 0.00 0.00 56.93 56.26 2hwt s PHE 66 Cb -0.16 -1.29 0.14 0.00 0.51 0.00 0.00 43.02 42.23 2hwt s PHE 66 CO 0.13 0.57 0.51 -2.00 0.70 0.00 0.00 175.22 175.12 2hwt s GLU 67 N -3.37 0.46 0.00 0.44 2.12 -0.58 -4.97 118.70 112.79 2hwt s GLU 67 Ca 0.30 0.96 0.07 0.00 0.36 0.00 0.00 54.97 56.66 2hwt s GLU 67 Cb -0.08 0.27 -0.03 0.00 0.26 0.00 0.00 34.13 34.55 2hwt s GLU 67 CO 0.20 -0.47 0.45 1.17 -0.54 0.00 0.00 175.26 176.07 2hwt n LYS 68 N 5.41 3.14 -0.04 4.30 0.00 -1.26 -3.08 118.16 126.63 2hwt n LYS 68 Ca -0.05 -0.33 -0.07 0.00 0.00 0.00 0.00 58.31 57.86 2hwt n LYS 68 Cb 0.50 -0.94 -0.05 0.00 0.00 0.00 0.00 35.03 34.54 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 0.53 -0.23 0.00 1.64 3.08 -1.94 -3.43 114.38 114.02 2hwt h ARG 69 Ca 0.00 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.07 2hwt h ARG 69 Cb 0.22 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.33 2hwt h ARG 69 CO 0.00 -0.16 0.00 -2.13 -1.07 0.00 0.00 179.97 176.61 2hwt n ARG 70 N -4.02 0.00 -0.11 0.04 0.63 -1.26 -5.05 116.66 106.89 2hwt n ARG 70 Ca -0.02 0.00 -0.14 0.00 -0.92 0.00 0.00 57.85 56.76 2hwt n ARG 70 Cb 0.18 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 32.99 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 -1.03 -1.29 5.14 0.00 -1.84 -3.39 103.07 100.66 2hwt h GLY 71 Ca 0.00 0.71 -0.04 0.00 0.00 0.00 0.00 47.33 48.00 2hwt h GLY 71 CO 0.00 -0.14 -0.09 2.41 0.00 0.00 0.00 176.54 178.72 2hwt n THR 72 N -5.39 0.00 -2.04 4.70 -1.04 -1.26 -5.09 114.28 104.16 2hwt n THR 72 Ca -0.04 -0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.97 2hwt n THR 72 Cb 0.35 0.15 0.00 0.00 -1.82 0.00 0.00 70.33 69.01 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 0.23 -2.82 7.27 -1.26 -2.32 117.38 118.48 2hwt n GLN 73 Ca -0.08 0.00 0.16 0.00 0.07 0.00 0.00 57.00 57.15 2hwt n GLN 73 Cb 0.56 0.00 0.84 0.00 2.41 0.00 0.00 30.24 34.05 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 1.67 1.69 0.00 -1.95 -1.86 103.07 102.62 2hwt h GLY 74 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.36 2hwt h GLY 74 CO 0.00 0.00 0.13 -2.09 0.00 0.00 0.00 176.54 174.58 2hwt h GLU 75 N 0.00 0.00 0.00 4.80 4.57 -1.93 0.31 114.58 122.33 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 0.00 0.00 0.00 -1.18 0.00 0.00 179.01 177.83 2hwt h ALA 76 N 1.84 1.00 0.00 2.92 0.00 -1.13 -1.68 119.26 122.22 2hwt h ALA 76 Ca 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2hwt h ALA 76 Cb 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 2hwt h ALA 76 CO -0.00 0.00 -0.04 -0.09 0.00 0.00 0.00 179.25 179.12 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.43 -1.16 0.83 114.38 116.48 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 0.07 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 2hwt h ARG 77 CO 0.00 0.04 0.00 0.00 -1.51 0.00 0.00 179.97 178.50 2hwt n ALA 78 N -2.24 0.00 0.17 2.80 0.00 -0.63 -4.67 120.51 115.93 2hwt n ALA 78 Ca -0.02 -0.10 -0.14 0.00 0.00 0.00 0.00 53.44 53.17 2hwt n ALA 78 Cb 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.53 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 -0.66 0.00 0.00 3.20 -1.65 -3.44 116.97 114.42 2hwt h TYR 79 Ca 0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 2hwt h TYR 79 Cb 0.00 0.26 0.00 0.00 1.54 0.00 0.00 36.73 38.53 2hwt h TYR 79 CO 0.00 -0.36 0.00 0.43 -1.64 0.00 0.00 178.16 176.59 2hwt n SER 80 N -5.37 0.00 -4.51 -2.11 7.64 0.29 -4.61 113.62 104.95 2hwt n SER 80 Ca -0.08 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.52 2hwt n SER 80 Cb 0.28 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.39 2hwt n SER 80 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 2hwt s MET 81 N 0.00 1.96 -0.24 1.43 1.00 -1.26 -4.95 119.30 117.25 2hwt s MET 81 Ca 0.00 -2.18 -0.19 0.00 0.00 0.00 0.00 55.69 53.32 2hwt s MET 81 Cb 0.00 -1.20 -0.02 0.00 0.00 0.00 0.00 34.83 33.61 2hwt s MET 81 CO 0.00 -0.28 0.58 0.21 0.00 0.00 0.00 175.02 175.53 2hwt s LYS 82 N -3.80 4.13 0.33 2.03 2.20 -1.26 -4.95 119.74 118.42 2hwt s LYS 82 Ca 0.23 0.47 0.04 0.00 -0.36 0.00 0.00 55.97 56.35 2hwt s LYS 82 Cb 0.05 -3.62 0.58 0.00 -1.51 0.00 0.00 37.83 33.33 2hwt s LYS 82 CO 0.12 -0.32 1.87 0.93 -0.36 0.00 0.00 175.35 177.58 2hwt h GLU 83 N 7.78 0.55 -0.77 4.03 5.08 -1.93 0.15 114.58 129.48 2hwt h GLU 83 Ca -0.29 -0.12 0.09 0.00 -1.00 0.00 0.00 59.36 58.04 2hwt h GLU 83 Cb 1.14 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 30.26 2hwt h GLU 83 CO 0.75 0.57 0.50 0.22 -1.00 0.00 0.00 179.01 180.06 2hwt h ASP 84 N 0.53 0.65 -0.36 1.42 1.82 -2.04 -1.33 116.42 117.12 2hwt h ASP 84 Ca 0.11 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.77 2hwt h ASP 84 Cb 0.33 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 40.22 2hwt h ASP 84 CO 0.01 0.40 0.00 0.35 -1.61 0.00 0.00 179.24 178.39 2hwt n THR 85 N -4.50 0.82 -2.47 2.25 -2.24 -0.93 -4.97 114.28 102.24 2hwt n THR 85 Ca 0.12 -0.91 -0.43 0.00 -2.27 0.00 0.00 64.05 60.57 2hwt n THR 85 Cb 0.30 0.64 -0.02 0.00 -2.10 0.00 0.00 70.33 69.14 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 -1.03 4.29 -0.23 -0.78 3.52 0.49 -2.73 118.95 122.49 2hwt s ARG 86 Ca 0.27 1.63 -0.08 0.00 -0.13 0.00 0.00 55.73 57.42 2hwt s ARG 86 Cb 0.14 -3.66 -0.17 0.00 -1.56 0.00 0.00 34.95 29.70 2hwt s ARG 86 CO 0.19 -0.57 -0.10 1.28 -0.81 0.00 0.00 175.30 175.29 2hwt n LEU 87 N 5.91 2.46 -4.22 -0.88 4.77 -0.47 -4.90 117.00 119.67 2hwt n LEU 87 Ca 0.12 0.15 -0.15 0.00 -0.03 0.00 0.00 56.01 56.10 2hwt n LEU 87 Cb 0.46 -0.93 -0.09 0.00 -2.33 0.00 0.00 43.42 40.53 2hwt n LEU 87 CO 0.55 0.73 -0.14 -0.70 -1.33 0.00 0.00 177.39 176.50 2hwt s GLU 88 N -2.50 1.50 0.59 3.23 2.12 0.78 -4.98 118.70 119.44 2hwt s GLU 88 Ca -0.33 -1.78 0.00 0.00 0.36 0.00 0.00 54.97 53.22 2hwt s GLU 88 Cb 0.10 0.32 0.00 0.00 0.26 0.00 0.00 34.13 34.81 2hwt s GLU 88 CO 0.60 -0.54 0.00 0.41 -0.54 0.00 0.00 175.26 175.19 2hwt n GLY 89 N -0.44 -1.91 3.62 -1.50 0.00 -1.26 -3.16 105.19 100.53 2hwt n GLY 89 Ca 0.04 -1.70 -0.30 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.73 -0.05 1.61 0.04 -1.26 -5.03 135.00 129.58 2hwt s PRO 90 Ca 0.00 0.11 -0.03 0.00 0.04 0.00 0.00 61.00 61.12 2hwt s PRO 90 Cb 0.00 -1.64 0.03 0.00 0.04 0.00 0.00 34.50 32.93 2hwt s PRO 90 CO 0.00 -3.42 0.13 -1.58 0.04 0.00 0.00 177.00 172.17 2hwt s TRP 91 N -3.00 -0.14 -0.05 0.56 0.51 -0.98 -5.00 118.94 110.85 2hwt s TRP 91 Ca 0.69 0.39 0.06 0.00 -2.12 0.00 0.00 56.10 55.12 2hwt s TRP 91 Cb -0.13 -0.04 -0.02 0.00 -0.81 0.00 0.00 33.47 32.48 2hwt s TRP 91 CO 0.57 -0.12 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.46 2hwt s GLU 92 N 0.70 2.48 0.09 4.98 2.02 -1.26 -2.51 118.70 125.19 2hwt s GLU 92 Ca -0.05 -0.85 -0.03 0.00 0.02 0.00 0.00 54.97 54.06 2hwt s GLU 92 Cb -0.07 -2.21 -0.03 0.00 0.10 0.00 0.00 34.13 31.91 2hwt s GLU 92 CO -0.03 0.48 0.06 0.71 0.02 0.00 0.00 175.26 176.50 2hwt s TYR 93 N -0.39 0.55 0.00 1.61 2.02 0.74 -5.01 117.35 116.87 2hwt s TYR 93 Ca 0.03 -1.01 0.00 0.00 -0.37 0.00 0.00 57.07 55.73 2hwt s TYR 93 Cb -0.12 -0.33 0.00 0.00 -0.40 0.00 0.00 41.96 41.11 2hwt s TYR 93 CO 0.02 -0.48 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.01 -0.18 0.00 0.71 0.00 -1.26 -0.77 105.19 103.69 2hwt n GLY 94 Ca -0.11 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.38 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11