#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 3.62 0.41 0.00 3.52 -1.26 -5.11 118.95 120.14 2hwt s ARG 3 Ca 0.00 -0.52 -0.06 0.00 -0.13 0.00 0.00 55.73 55.02 2hwt s ARG 3 Cb 0.00 -3.08 -0.05 0.00 -1.56 0.00 0.00 34.95 30.27 2hwt s ARG 3 CO 0.00 0.02 0.72 -0.65 -0.81 0.00 0.00 175.30 174.58 2hwt s GLN 4 N 0.99 3.62 0.14 5.12 1.11 -1.26 -5.07 119.66 124.31 2hwt s GLN 4 Ca 0.02 0.19 0.05 0.00 0.01 0.00 0.00 55.36 55.63 2hwt s GLN 4 Cb -0.14 -2.45 -0.04 0.00 -1.01 0.00 0.00 33.01 29.36 2hwt s GLN 4 CO 0.02 -0.05 -0.11 0.14 0.01 0.00 0.00 175.29 175.29 2hwt s VAL 5 N -2.49 1.22 0.32 1.09 -7.23 -1.26 -5.12 120.40 106.94 2hwt s VAL 5 Ca 0.47 -1.96 -0.13 0.00 -1.81 0.00 0.00 61.98 58.55 2hwt s VAL 5 Cb -0.10 -1.74 -0.08 0.00 0.56 0.00 0.00 36.38 35.01 2hwt s VAL 5 CO 0.38 -0.65 0.70 -0.63 -0.31 0.00 0.00 175.10 174.59 2hwt s ILE 6 N -2.96 4.75 0.66 -0.62 1.09 -1.26 -4.97 121.20 117.89 2hwt s ILE 6 Ca 0.14 0.79 -0.11 0.00 -1.10 0.00 0.00 60.65 60.37 2hwt s ILE 6 Cb 0.00 -3.63 -0.01 0.00 -1.06 0.00 0.00 42.46 37.76 2hwt s ILE 6 CO 0.02 -0.22 1.05 0.00 -0.10 0.00 0.00 174.94 175.68 2hwt s TRP 8 N -3.03 3.09 -0.29 0.00 0.52 0.17 -4.60 118.94 114.79 2hwt s TRP 8 Ca 0.58 -0.40 -0.15 0.00 0.02 0.00 0.00 56.10 56.14 2hwt s TRP 8 Cb -0.13 -2.20 -0.03 0.00 -1.15 0.00 0.00 33.47 29.96 2hwt s TRP 8 CO 0.53 -0.30 0.40 0.00 0.02 0.00 0.00 176.95 177.59 2hwt s PHE 10 N 2.12 0.67 -0.00 0.00 -0.71 -1.24 0.20 117.98 119.02 2hwt s PHE 10 Ca 0.15 -1.11 0.02 0.00 -1.04 0.00 0.00 56.93 54.96 2hwt s PHE 10 Cb -0.16 -0.44 -0.01 0.00 -1.21 0.00 0.00 43.02 41.21 2hwt s PHE 10 CO 0.10 -0.40 -0.08 0.99 -1.34 0.00 0.00 175.22 174.49 2hwt s THR 11 N -3.93 0.62 -0.12 -4.49 2.01 0.70 -3.74 115.64 106.68 2hwt s THR 11 Ca 0.13 -0.36 -0.00 0.00 0.31 0.00 0.00 61.69 61.77 2hwt s THR 11 Cb 0.08 -0.52 0.03 0.00 0.01 0.00 0.00 72.50 72.09 2hwt s THR 11 CO -0.05 0.16 -0.07 -0.22 -0.69 0.00 0.00 174.62 173.74 2hwt s LEU 12 N -0.23 1.20 -0.15 4.42 2.96 0.34 -2.12 118.68 125.10 2hwt s LEU 12 Ca 0.03 -0.32 -0.07 0.00 -0.22 0.00 0.00 54.13 53.54 2hwt s LEU 12 Cb -0.03 -0.84 -0.04 0.00 0.50 0.00 0.00 46.19 45.77 2hwt s LEU 12 CO -0.00 -0.12 0.11 0.54 -1.32 0.00 0.00 176.35 175.55 2hwt s ASN 13 N 1.71 6.10 -0.92 3.68 4.22 -1.26 0.08 114.94 128.55 2hwt s ASN 13 Ca 0.05 0.30 -0.08 0.00 -2.14 0.00 0.00 52.86 50.99 2hwt s ASN 13 Cb -0.13 -2.00 -0.00 0.00 1.28 0.00 0.00 41.25 40.40 2hwt s ASN 13 CO -0.08 0.30 0.71 -3.20 -2.04 0.00 0.00 177.10 172.79 2hwt n ASN 14 N 2.71 -5.98 -4.77 3.54 2.85 -1.04 -4.94 115.26 107.63 2hwt n ASN 14 Ca -0.18 -0.71 -0.33 0.00 -0.11 0.00 0.00 54.58 53.26 2hwt n ASN 14 Cb 0.53 -3.50 0.06 0.00 1.24 0.00 0.00 39.78 38.11 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 -4.73 2.70 0.00 1.20 0.04 -1.26 -4.97 135.00 127.99 2hwt s PRO 15 Ca 0.19 1.35 0.19 0.00 0.04 0.00 0.00 61.00 62.77 2hwt s PRO 15 Cb -0.07 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.53 2hwt s PRO 15 CO 0.84 -1.32 0.95 1.28 0.04 0.00 0.00 177.00 178.79 2hwt n LEU 16 N -2.62 1.80 -3.64 -3.56 4.32 -1.26 -5.02 117.00 107.03 2hwt n LEU 16 Ca 0.10 -0.76 -0.02 0.00 -0.02 0.00 0.00 56.01 55.31 2hwt n LEU 16 Cb 0.52 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 42.30 2hwt n LEU 16 CO 0.49 0.34 1.18 -0.94 -1.22 0.00 0.00 177.39 177.24 2hwt s SER 17 N -2.15 -0.02 0.66 -1.43 1.04 -1.26 -5.17 113.70 105.38 2hwt s SER 17 Ca 0.15 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.43 2hwt s SER 17 Cb 0.15 0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.29 2hwt s SER 17 CO 0.48 -0.03 1.11 -2.16 0.98 0.00 0.00 173.24 173.62 2hwt s PRO 18 N -2.05 2.79 0.94 4.02 0.04 -1.26 -5.04 135.00 134.45 2hwt s PRO 18 Ca 0.12 1.39 -0.13 0.00 0.04 0.00 0.00 61.00 62.42 2hwt s PRO 18 Cb -0.01 -1.95 0.16 0.00 0.04 0.00 0.00 34.50 32.74 2hwt s PRO 18 CO -0.03 -1.25 1.14 -0.51 0.04 0.00 0.00 177.00 176.39 2hwt s LEU 19 N -4.87 1.93 0.07 -3.56 1.43 -1.26 -5.09 118.68 107.33 2hwt s LEU 19 Ca 0.67 0.91 -0.08 0.00 -1.03 0.00 0.00 54.13 54.60 2hwt s LEU 19 Cb -0.21 -3.16 -0.01 0.00 0.03 0.00 0.00 46.19 42.85 2hwt s LEU 19 CO 0.42 -2.72 0.16 -0.94 0.23 0.00 0.00 176.35 173.49 2hwt s SER 20 N -4.03 0.15 0.62 2.29 1.04 -1.26 -5.15 113.70 107.35 2hwt s SER 20 Ca 0.65 -0.63 -0.17 0.00 0.48 0.00 0.00 55.95 56.28 2hwt s SER 20 Cb -0.14 0.31 -0.02 0.00 0.10 0.00 0.00 66.02 66.27 2hwt s SER 20 CO 0.54 -0.67 1.17 -0.22 0.98 0.00 0.00 173.24 175.03 2hwt s LEU 21 N -2.68 3.57 -0.12 2.42 2.96 -1.26 -4.92 118.68 118.65 2hwt s LEU 21 Ca 0.03 2.24 0.01 0.00 -0.22 0.00 0.00 54.13 56.19 2hwt s LEU 21 Cb 0.04 -4.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.14 2hwt s LEU 21 CO -0.09 -1.62 -0.17 -2.28 -1.32 0.00 0.00 176.35 170.87 2hwt s HIS 22 N -1.87 2.73 0.61 5.38 5.65 -1.26 -4.99 115.29 121.53 2hwt s HIS 22 Ca 0.73 -0.83 0.30 0.00 0.25 0.00 0.00 55.06 55.52 2hwt s HIS 22 Cb -0.26 -1.81 1.64 0.00 -1.18 0.00 0.00 32.58 30.97 2hwt s HIS 22 CO 0.35 -0.31 2.02 -0.44 -0.65 0.00 0.00 174.74 175.71 2hwt h ASP 23 N 6.78 0.00 0.23 9.88 5.19 -2.00 -0.40 116.42 136.11 2hwt h ASP 23 Ca -0.24 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 55.82 2hwt h ASP 23 Cb 1.22 0.00 0.03 0.00 0.18 0.00 0.00 39.33 40.76 2hwt h ASP 23 CO 0.53 0.00 -1.60 0.28 -3.12 0.00 0.00 179.24 175.33 2hwt h SER 24 N 0.00 0.76 -3.46 6.45 0.02 -2.00 -3.47 113.55 111.85 2hwt h SER 24 Ca 0.11 -0.93 -0.36 0.00 -0.84 0.00 0.00 61.79 59.77 2hwt h SER 24 Cb 0.70 -0.25 0.15 0.00 0.14 0.00 0.00 62.40 63.15 2hwt h SER 24 CO -0.00 1.75 0.31 1.15 -1.14 0.00 0.00 176.83 178.89 2hwt n MET 25 N -3.67 -1.43 -0.09 3.45 0.00 -0.16 -2.29 117.12 112.93 2hwt n MET 25 Ca -0.20 -1.68 -0.13 0.00 0.00 0.00 0.00 57.70 55.68 2hwt n MET 25 Cb 1.10 -1.20 -0.09 0.00 0.00 0.00 0.00 33.22 33.03 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 -3.56 0.47 -3.55 3.17 5.02 -0.95 -4.69 118.16 114.07 2hwt n LYS 26 Ca 0.14 0.11 -0.16 0.00 -2.02 0.00 0.00 58.31 56.37 2hwt n LYS 26 Cb 0.49 -1.37 -0.06 0.00 -0.02 0.00 0.00 35.03 34.06 2hwt n LYS 26 CO 0.00 0.00 0.00 1.52 -0.52 0.00 0.00 177.40 178.40 2hwt s TYR 27 N -2.38 -0.64 -0.17 2.13 -0.85 -1.26 -0.21 117.35 113.98 2hwt s TYR 27 Ca -0.25 1.19 -0.02 0.00 -0.52 0.00 0.00 57.07 57.46 2hwt s TYR 27 Cb 0.07 0.39 -0.02 0.00 0.38 0.00 0.00 41.96 42.78 2hwt s TYR 27 CO 0.43 -0.54 -0.07 -1.17 -1.52 0.00 0.00 175.55 172.68 2hwt s LEU 28 N -0.91 2.92 -0.09 -3.49 2.96 -0.80 -3.72 118.68 115.54 2hwt s LEU 28 Ca -0.08 -0.30 0.01 0.00 -0.22 0.00 0.00 54.13 53.54 2hwt s LEU 28 Cb -0.01 -1.70 0.02 0.00 0.50 0.00 0.00 46.19 45.00 2hwt s LEU 28 CO 0.07 0.10 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.40 2hwt s VAL 29 N 0.76 1.20 0.07 1.68 1.01 -1.17 0.16 120.40 124.12 2hwt s VAL 29 Ca -0.03 -0.46 -0.16 0.00 0.00 0.00 0.00 61.98 61.33 2hwt s VAL 29 Cb -0.15 -1.13 0.03 0.00 0.00 0.00 0.00 36.38 35.13 2hwt s VAL 29 CO 0.02 0.38 0.38 -0.72 0.00 0.00 0.00 175.10 175.16 2hwt s TYR 30 N 1.11 -0.19 0.09 5.22 -0.85 -1.11 -1.64 117.35 119.99 2hwt s TYR 30 Ca -0.06 0.02 0.02 0.00 -0.52 0.00 0.00 57.07 56.54 2hwt s TYR 30 Cb -0.14 0.20 -0.04 0.00 0.38 0.00 0.00 41.96 42.35 2hwt s TYR 30 CO -0.02 -0.60 -0.08 1.14 -1.52 0.00 0.00 175.55 174.47 2hwt s GLN 31 N -3.03 0.79 -0.09 -3.49 -2.07 -0.10 -2.83 119.66 108.85 2hwt s GLN 31 Ca -0.02 -1.20 -0.16 0.00 -1.82 0.00 0.00 55.36 52.16 2hwt s GLN 31 Cb 0.00 -0.30 -0.05 0.00 -1.09 0.00 0.00 33.01 31.58 2hwt s GLN 31 CO -0.06 0.02 0.40 0.99 -1.32 0.00 0.00 175.29 175.32 2hwt s THR 32 N -3.00 5.17 0.13 3.63 2.01 -1.10 -2.39 115.64 120.07 2hwt s THR 32 Ca 0.07 0.81 0.05 0.00 0.31 0.00 0.00 61.69 62.93 2hwt s THR 32 Cb 0.01 -3.73 -0.04 0.00 0.01 0.00 0.00 72.50 68.75 2hwt s THR 32 CO -0.03 0.43 -0.13 -1.61 -0.69 0.00 0.00 174.62 172.60 2hwt s GLU 33 N -0.02 1.01 -0.11 4.92 2.02 -0.99 -0.09 118.70 125.44 2hwt s GLU 33 Ca 0.23 -1.27 -0.06 0.00 0.02 0.00 0.00 54.97 53.88 2hwt s GLU 33 Cb -0.15 -0.81 -0.04 0.00 0.10 0.00 0.00 34.13 33.23 2hwt s GLU 33 CO 0.10 0.14 0.11 -1.14 0.02 0.00 0.00 175.26 174.49 2hwt s GLN 34 N -2.90 3.35 0.00 1.61 0.74 -1.09 -2.42 119.66 118.96 2hwt s GLN 34 Ca 0.10 -0.19 0.00 0.00 0.05 0.00 0.00 55.36 55.33 2hwt s GLN 34 Cb -0.03 -3.11 0.00 0.00 1.10 0.00 0.00 33.01 30.97 2hwt s GLN 34 CO 0.02 0.76 0.00 0.41 -0.55 0.00 0.00 175.29 175.94 2hwt n GLY 35 N 2.02 0.28 3.07 2.59 0.00 -1.26 -4.97 105.19 106.91 2hwt n GLY 35 Ca -0.20 -1.19 -0.15 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.86 -0.86 -1.06 1.61 0.28 -1.26 -4.54 120.64 113.94 2hwt n GLU 36 Ca 0.00 0.93 0.14 0.00 -0.16 0.00 0.00 57.16 58.07 2hwt n GLU 36 Cb 0.00 -1.26 -0.05 0.00 1.43 0.00 0.00 31.44 31.56 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 0.63 -2.76 -0.27 -1.84 0.00 -1.26 -4.12 120.51 110.90 2hwt n ALA 37 Ca -0.03 0.49 0.18 0.00 0.00 0.00 0.00 53.44 54.08 2hwt n ALA 37 Cb 0.52 -1.04 0.48 0.00 0.00 0.00 0.00 19.45 19.41 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 -1.01 1.05 -1.62 0.00 0.00 -2.04 -3.42 103.07 96.03 2hwt h GLY 38 Ca -0.05 -0.22 -0.48 0.00 0.00 0.00 0.00 47.33 46.58 2hwt h GLY 38 CO 0.03 -0.02 -0.99 0.70 0.00 0.00 0.00 176.54 176.26 2hwt n ASN 39 N -4.56 -2.35 -4.60 0.19 3.02 -1.26 -4.83 115.26 100.88 2hwt n ASN 39 Ca 0.20 -0.00 -0.26 0.00 -0.03 0.00 0.00 54.58 54.49 2hwt n ASN 39 Cb 0.69 -1.01 -0.10 0.00 -0.61 0.00 0.00 39.78 38.75 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 -2.27 2.27 0.08 2.41 -4.36 -1.26 -4.04 121.20 114.03 2hwt s ILE 40 Ca 0.56 -2.06 0.06 0.00 -0.26 0.00 0.00 60.65 58.95 2hwt s ILE 40 Cb -0.14 -2.80 -0.03 0.00 1.25 0.00 0.00 42.46 40.74 2hwt s ILE 40 CO 0.67 -0.13 -0.17 -1.38 0.24 0.00 0.00 174.94 174.17 2hwt s HIS 41 N -2.62 1.42 -0.20 1.37 -3.43 -1.01 -2.50 115.29 108.31 2hwt s HIS 41 Ca 0.34 -0.44 -0.09 0.00 -0.80 0.00 0.00 55.06 54.07 2hwt s HIS 41 Cb 0.04 -0.79 -0.05 0.00 -1.43 0.00 0.00 32.58 30.35 2hwt s HIS 41 CO 0.18 0.11 0.12 -0.06 -2.00 0.00 0.00 174.74 173.08 2hwt s PHE 42 N -1.21 3.36 -0.05 0.38 0.40 0.11 -2.35 117.98 118.62 2hwt s PHE 42 Ca 0.01 0.25 -0.04 0.00 -0.60 0.00 0.00 56.93 56.55 2hwt s PHE 42 Cb -0.10 -2.16 0.02 0.00 0.51 0.00 0.00 43.02 41.30 2hwt s PHE 42 CO 0.03 0.22 0.13 -0.65 0.70 0.00 0.00 175.22 175.64 2hwt s GLN 43 N 0.48 0.12 0.00 0.44 -0.21 -1.01 -0.50 119.66 118.98 2hwt s GLN 43 Ca 0.07 0.24 0.00 0.00 0.02 0.00 0.00 55.36 55.69 2hwt s GLN 43 Cb -0.12 -0.04 0.00 0.00 1.00 0.00 0.00 33.01 33.86 2hwt s GLN 43 CO -0.00 -0.08 0.00 0.41 -2.12 0.00 0.00 175.29 173.50 2hwt n GLY 44 N 3.50 0.77 3.17 3.09 0.00 -1.25 -0.92 105.19 113.56 2hwt n GLY 44 Ca -0.18 -0.75 -0.29 0.00 0.00 0.00 0.00 46.02 44.79 2hwt n GLY 44 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2hwt s TYR 45 N -2.72 2.12 -0.11 1.61 2.02 -0.65 -3.64 117.35 115.98 2hwt s TYR 45 Ca 0.00 -0.76 0.02 0.00 -0.37 0.00 0.00 57.07 55.97 2hwt s TYR 45 Cb 0.00 -1.43 0.01 0.00 -0.40 0.00 0.00 41.96 40.14 2hwt s TYR 45 CO 0.00 -0.30 -0.18 0.42 -1.57 0.00 0.00 175.55 173.93 2hwt s ILE 46 N 0.25 1.67 -0.28 2.71 1.01 -0.86 -3.05 121.20 122.66 2hwt s ILE 46 Ca -0.12 -0.76 -0.09 0.00 0.00 0.00 0.00 60.65 59.69 2hwt s ILE 46 Cb -0.15 -1.49 -0.02 0.00 0.01 0.00 0.00 42.46 40.80 2hwt s ILE 46 CO 0.05 0.47 0.12 -1.61 0.00 0.00 0.00 174.94 173.98 2hwt s GLU 47 N 0.79 3.58 1.00 2.79 0.41 -1.24 -0.66 118.70 125.37 2hwt s GLU 47 Ca -0.10 -0.54 -0.17 0.00 -0.41 0.00 0.00 54.97 53.75 2hwt s GLU 47 Cb -0.16 -3.47 0.23 0.00 -1.78 0.00 0.00 34.13 28.95 2hwt s GLU 47 CO 0.01 -0.27 1.35 -1.64 -0.49 0.00 0.00 175.26 174.22 2hwt s MET 48 N 1.64 0.32 0.09 1.61 -1.94 -1.26 -2.25 119.30 117.51 2hwt s MET 48 Ca 0.06 -0.52 -0.35 0.00 -1.71 0.00 0.00 55.69 53.17 2hwt s MET 48 Cb -0.16 -1.82 -0.16 0.00 2.01 0.00 0.00 34.83 34.70 2hwt s MET 48 CO 0.06 -2.61 1.57 -0.22 -0.01 0.00 0.00 175.02 173.80 2hwt h LYS 49 N -1.79 -0.89 0.00 2.03 3.64 -1.73 -3.40 116.57 114.43 2hwt h LYS 49 Ca -0.44 0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 2hwt h LYS 49 Cb 1.21 0.20 0.00 0.00 -0.41 0.00 0.00 32.23 33.24 2hwt h LYS 49 CO 0.32 -0.60 0.00 1.63 -2.27 0.00 0.00 179.45 178.53 2hwt n LYS 50 N -5.54 0.00 -1.38 1.90 5.02 -1.26 -4.94 118.16 111.95 2hwt n LYS 50 Ca -0.11 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 55.94 2hwt n LYS 50 Cb 0.44 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.37 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 2.38 -3.91 1.97 0.63 -1.26 -4.87 116.66 111.60 2hwt n ARG 51 Ca 0.00 -2.05 -0.35 0.00 -0.92 0.00 0.00 57.85 54.53 2hwt n ARG 51 Cb 0.00 -2.13 -0.14 0.00 0.45 0.00 0.00 32.46 30.64 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 -1.39 3.19 1.02 5.15 2.01 -1.26 -5.11 115.64 119.25 2hwt s THR 52 Ca 0.61 -0.87 -0.17 0.00 0.31 0.00 0.00 61.69 61.56 2hwt s THR 52 Cb 0.36 -2.60 0.23 0.00 0.01 0.00 0.00 72.50 70.50 2hwt s THR 52 CO -0.16 0.20 1.33 -0.94 -0.69 0.00 0.00 174.62 174.35 2hwt s SER 53 N 1.39 2.61 0.53 3.53 1.04 -1.26 -4.84 113.70 116.70 2hwt s SER 53 Ca 0.02 0.21 0.29 0.00 0.48 0.00 0.00 55.95 56.94 2hwt s SER 53 Cb -0.16 -0.18 1.44 0.00 0.10 0.00 0.00 66.02 67.22 2hwt s SER 53 CO -0.03 -3.04 1.94 0.25 0.98 0.00 0.00 173.24 173.33 2hwt h LEU 54 N -1.86 0.00 -1.71 2.42 5.85 -2.00 0.11 115.31 118.12 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 0.47 0.00 -0.34 0.00 0.00 178.44 178.90 2hwt h ALA 55 N 1.63 2.24 -0.21 1.25 0.00 -1.98 0.19 119.26 122.39 2hwt h ALA 55 Ca 0.35 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 55.12 2hwt h ALA 55 Cb 1.40 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.17 2hwt h ALA 55 CO -0.01 -0.44 -0.39 0.78 0.00 0.00 0.00 179.25 179.20 2hwt h GLY 56 N 0.29 0.69 0.44 0.00 0.00 -1.10 -2.44 103.07 100.95 2hwt h GLY 56 Ca 0.34 -0.81 -0.02 0.00 0.00 0.00 0.00 47.33 46.84 2hwt h GLY 56 CO -0.08 0.73 -0.05 -0.33 0.00 0.00 0.00 176.54 176.80 2hwt h MET 57 N 0.32 0.06 -0.34 4.80 2.07 -1.34 -3.17 114.93 117.34 2hwt h MET 57 Ca 0.01 -0.05 0.10 0.00 -2.07 0.00 0.00 59.70 57.69 2hwt h MET 57 Cb 0.99 0.01 -0.01 0.00 -1.87 0.00 0.00 31.60 30.71 2hwt h MET 57 CO 0.09 0.66 0.25 1.57 1.07 0.00 0.00 176.91 180.55 2hwt h LYS 58 N -0.53 0.01 -0.48 1.72 2.10 -0.77 -0.30 116.57 118.32 2hwt h LYS 58 Ca -0.00 -0.00 0.09 0.00 -2.00 0.00 0.00 60.65 58.74 2hwt h LYS 58 Cb 0.67 -0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 31.97 2hwt h LYS 58 CO 0.01 0.01 0.33 0.87 -2.00 0.00 0.00 179.45 178.67 2hwt h LYS 59 N 0.01 0.24 0.22 0.07 1.57 -1.40 0.39 116.57 117.68 2hwt h LYS 59 Ca 0.16 -0.01 -0.33 0.00 -1.87 0.00 0.00 60.65 58.60 2hwt h LYS 59 Cb 0.64 -0.05 0.03 0.00 0.08 0.00 0.00 32.23 32.92 2hwt h LYS 59 CO -0.00 0.16 -1.52 -0.07 -0.57 0.00 0.00 179.45 177.45 2hwt h LEU 60 N 0.24 0.72 -6.17 2.94 4.07 -1.16 -3.41 115.31 112.54 2hwt h LEU 60 Ca 0.22 -0.84 -0.54 0.00 0.08 0.00 0.00 57.88 56.80 2hwt h LEU 60 Cb 0.56 -0.24 -0.36 0.00 1.08 0.00 0.00 40.66 41.71 2hwt h LEU 60 CO -0.04 1.67 -0.95 -0.38 -1.08 0.00 0.00 178.44 177.66 2hwt n ILE 61 N -3.65 -1.04 -2.12 1.22 -0.00 -0.66 -5.07 119.36 108.04 2hwt n ILE 61 Ca -0.17 -3.26 -0.43 0.00 -0.00 0.00 0.00 62.75 58.89 2hwt n ILE 61 Cb 1.09 -1.41 -0.03 0.00 -0.00 0.00 0.00 39.64 39.29 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 -0.02 3.86 0.00 0.38 0.04 0.13 -3.49 135.00 135.89 2hwt s PRO 62 Ca 0.33 1.71 0.00 0.00 0.04 0.00 0.00 61.00 63.08 2hwt s PRO 62 Cb 0.06 -4.01 0.00 0.00 0.04 0.00 0.00 34.50 30.58 2hwt s PRO 62 CO -0.18 -1.22 0.00 0.41 0.04 0.00 0.00 177.00 176.06 2hwt n GLY 63 N 4.55 3.72 3.28 0.56 0.00 -1.26 -5.11 105.19 110.93 2hwt n GLY 63 Ca 0.18 -0.74 -0.33 0.00 0.00 0.00 0.00 46.02 45.14 2hwt n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hwt n ALA 64 N 0.00 -3.99 -2.64 4.61 0.00 -1.23 -4.93 120.51 112.33 2hwt n ALA 64 Ca 0.00 -1.16 -0.39 0.00 0.00 0.00 0.00 53.44 51.89 2hwt n ALA 64 Cb 0.00 -1.52 -0.08 0.00 0.00 0.00 0.00 19.45 17.84 2hwt n ALA 64 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 2hwt s HIS 65 N -2.25 3.30 0.26 0.00 2.46 -0.90 -4.95 115.29 113.21 2hwt s HIS 65 Ca 0.55 0.53 0.10 0.00 0.47 0.00 0.00 55.06 56.71 2hwt s HIS 65 Cb -0.12 -2.57 -0.05 0.00 -0.13 0.00 0.00 32.58 29.72 2hwt s HIS 65 CO 0.67 -0.14 -0.10 -0.06 -2.47 0.00 0.00 174.74 172.64 2hwt s PHE 66 N 1.76 2.52 -0.21 3.88 0.40 -1.26 -0.22 117.98 124.84 2hwt s PHE 66 Ca 0.17 -0.27 -0.04 0.00 -0.60 0.00 0.00 56.93 56.20 2hwt s PHE 66 Cb -0.15 -1.13 0.11 0.00 0.51 0.00 0.00 43.02 42.36 2hwt s PHE 66 CO 0.09 0.64 0.32 -2.00 0.70 0.00 0.00 175.22 174.97 2hwt s GLU 67 N -3.45 0.28 -0.06 0.44 2.12 0.13 -4.94 118.70 113.22 2hwt s GLU 67 Ca 0.29 0.50 0.14 0.00 0.36 0.00 0.00 54.97 56.27 2hwt s GLU 67 Cb -0.06 -0.58 0.50 0.00 0.26 0.00 0.00 34.13 34.25 2hwt s GLU 67 CO 0.17 -0.57 1.39 1.17 -0.54 0.00 0.00 175.26 176.87 2hwt n LYS 68 N 5.35 2.74 -0.15 4.30 0.00 -1.26 -2.51 118.16 126.62 2hwt n LYS 68 Ca -0.05 -2.01 0.03 0.00 0.00 0.00 0.00 58.31 56.29 2hwt n LYS 68 Cb 0.50 -1.62 0.11 0.00 0.00 0.00 0.00 35.03 34.01 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 2hwt n ARG 69 N 0.84 1.68 -2.37 1.64 0.63 -1.26 -4.93 116.66 112.90 2hwt n ARG 69 Ca 0.18 -0.85 -0.04 0.00 -0.92 0.00 0.00 57.85 56.22 2hwt n ARG 69 Cb 0.60 -1.31 0.01 0.00 0.45 0.00 0.00 32.46 32.21 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2hwt n ARG 70 N 0.17 -1.69 -0.27 -0.14 1.74 -1.26 -4.84 116.66 110.37 2hwt n ARG 70 Ca 0.08 1.64 0.33 0.00 -0.77 0.00 0.00 57.85 59.13 2hwt n ARG 70 Cb 0.27 -4.19 0.74 0.00 -1.02 0.00 0.00 32.46 28.27 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 1.43 0.00 -1.75 -0.13 0.00 -1.84 -3.33 103.07 97.44 2hwt h GLY 71 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 2hwt h GLY 71 CO 0.12 0.00 -0.02 -1.30 0.00 0.00 0.00 176.54 175.34 2hwt n THR 72 N -4.14 0.00 -4.95 4.70 -2.24 -1.26 -5.09 114.28 101.30 2hwt n THR 72 Ca 0.23 -0.02 0.00 0.00 -2.27 0.00 0.00 64.05 61.99 2hwt n THR 72 Cb 1.18 0.20 0.00 0.00 -2.10 0.00 0.00 70.33 69.60 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 2hwt n GLN 73 N -0.03 0.00 0.00 -0.78 7.27 -1.25 -3.23 117.38 119.36 2hwt n GLN 73 Ca -0.02 0.00 0.15 0.00 0.07 0.00 0.00 57.00 57.20 2hwt n GLN 73 Cb 0.36 0.00 0.71 0.00 2.41 0.00 0.00 30.24 33.72 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2hwt n GLY 74 N 0.00 -1.31 0.21 1.69 0.00 -1.26 -3.40 105.19 101.11 2hwt n GLY 74 Ca 0.00 -0.14 0.06 0.00 0.00 0.00 0.00 46.02 45.94 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 0.03 0.00 0.00 1.61 4.81 -2.04 -2.25 114.58 116.74 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 0.34 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.72 2hwt h GLU 75 CO 0.00 0.31 0.00 0.00 -0.73 0.00 0.00 179.01 178.59 2hwt n ALA 76 N -2.35 1.73 0.23 2.92 0.00 -1.20 -2.46 120.51 119.38 2hwt n ALA 76 Ca -0.01 -0.06 0.10 0.00 0.00 0.00 0.00 53.44 53.48 2hwt n ALA 76 Cb 0.41 -1.25 0.51 0.00 0.00 0.00 0.00 19.45 19.12 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 2.47 -1.64 0.32 114.38 115.53 2hwt h ARG 77 Ca 0.00 0.00 -0.30 0.00 -1.26 0.00 0.00 59.98 58.42 2hwt h ARG 77 Cb 0.25 0.00 -0.06 0.00 -1.65 0.00 0.00 29.97 28.51 2hwt h ARG 77 CO 0.00 0.21 -2.25 0.00 0.56 0.00 0.00 179.97 178.49 2hwt n ALA 78 N -2.23 1.71 0.11 0.04 0.00 -1.03 -4.38 120.51 114.74 2hwt n ALA 78 Ca -0.00 -1.14 0.07 0.00 0.00 0.00 0.00 53.44 52.37 2hwt n ALA 78 Cb 0.39 -0.24 0.02 0.00 0.00 0.00 0.00 19.45 19.62 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 0.00 -1.30 0.00 3.20 -1.48 -3.50 116.97 113.88 2hwt h TYR 79 Ca -0.44 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.43 2hwt h TYR 79 Cb 1.99 0.00 0.00 0.00 1.54 0.00 0.00 36.73 40.26 2hwt h TYR 79 CO 0.00 0.22 0.00 0.43 -1.64 0.00 0.00 178.16 177.17 2hwt n SER 80 N -2.90 -3.91 -4.12 -2.11 7.64 0.11 -4.86 113.62 103.46 2hwt n SER 80 Ca -0.01 0.00 -0.19 0.00 1.01 0.00 0.00 58.87 59.68 2hwt n SER 80 Cb 0.65 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.72 2hwt n SER 80 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2hwt s MET 81 N 0.00 0.83 -0.61 1.43 0.23 -1.26 -4.91 119.30 115.01 2hwt s MET 81 Ca 0.00 -0.74 -0.09 0.00 -1.03 0.00 0.00 55.69 53.83 2hwt s MET 81 Cb 0.00 -0.81 0.01 0.00 -1.53 0.00 0.00 34.83 32.50 2hwt s MET 81 CO 0.00 0.20 0.65 1.63 -2.03 0.00 0.00 175.02 175.47 2hwt n LYS 82 N 1.85 -1.78 -0.09 3.16 4.76 -1.26 -4.68 118.16 120.12 2hwt n LYS 82 Ca -0.19 1.63 -0.11 0.00 -2.87 0.00 0.00 58.31 56.78 2hwt n LYS 82 Cb 0.55 -5.02 -0.04 0.00 -1.84 0.00 0.00 35.03 28.68 2hwt n LYS 82 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 2hwt h GLU 83 N 1.07 0.44 0.05 1.97 4.22 -1.91 0.34 114.58 120.75 2hwt h GLU 83 Ca -0.12 -0.13 -0.25 0.00 0.08 0.00 0.00 59.36 58.94 2hwt h GLU 83 Cb 1.08 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 30.30 2hwt h GLU 83 CO 0.27 0.58 -1.07 -0.44 -2.18 0.00 0.00 179.01 176.17 2hwt h ASP 84 N 0.24 0.64 -0.25 1.04 3.32 -2.01 -3.14 116.42 116.25 2hwt h ASP 84 Ca 0.08 -0.55 0.00 0.00 0.02 0.00 0.00 57.03 56.57 2hwt h ASP 84 Cb 0.36 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.71 2hwt h ASP 84 CO 0.01 1.37 0.00 0.41 -1.72 0.00 0.00 179.24 179.31 2hwt n THR 85 N -3.74 0.33 -1.99 0.35 -1.04 -1.20 -4.89 114.28 102.10 2hwt n THR 85 Ca -0.09 -0.36 -0.42 0.00 -2.04 0.00 0.00 64.05 61.14 2hwt n THR 85 Cb 0.90 0.21 -0.03 0.00 -1.82 0.00 0.00 70.33 69.59 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 -1.67 4.18 -0.24 -2.82 3.52 0.12 -2.67 118.95 119.36 2hwt s ARG 86 Ca 0.23 2.22 -0.13 0.00 -0.13 0.00 0.00 55.73 57.92 2hwt s ARG 86 Cb 0.12 -3.96 -0.16 0.00 -1.56 0.00 0.00 34.95 29.39 2hwt s ARG 86 CO 0.17 -0.84 -0.10 -0.11 -0.81 0.00 0.00 175.30 173.61 2hwt n LEU 87 N 7.00 2.18 -4.16 -0.88 0.00 0.85 -4.90 117.00 117.09 2hwt n LEU 87 Ca 0.17 0.27 -0.14 0.00 0.00 0.00 0.00 56.01 56.31 2hwt n LEU 87 Cb 0.43 -0.91 -0.07 0.00 0.00 0.00 0.00 43.42 42.86 2hwt n LEU 87 CO 0.63 0.59 -0.03 -0.70 0.00 0.00 0.00 177.39 177.87 2hwt s GLU 88 N -2.48 1.60 0.46 1.96 2.12 0.87 -4.95 118.70 118.28 2hwt s GLU 88 Ca -0.34 -1.70 0.00 0.00 0.36 0.00 0.00 54.97 53.29 2hwt s GLU 88 Cb 0.10 0.37 0.00 0.00 0.26 0.00 0.00 34.13 34.86 2hwt s GLU 88 CO 0.57 -0.61 0.00 0.41 -0.54 0.00 0.00 175.26 175.09 2hwt n GLY 89 N -0.46 -1.87 3.68 -1.50 0.00 -1.26 -2.73 105.19 101.05 2hwt n GLY 89 Ca 0.02 -1.77 -0.29 0.00 0.00 0.00 0.00 46.02 43.99 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 0.45 -0.00 1.61 0.04 -1.26 -5.02 135.00 130.82 2hwt s PRO 90 Ca 0.00 0.54 0.00 0.00 0.04 0.00 0.00 61.00 61.58 2hwt s PRO 90 Cb 0.00 -1.74 -0.00 0.00 0.04 0.00 0.00 34.50 32.80 2hwt s PRO 90 CO 0.00 -2.72 -0.01 -1.58 0.04 0.00 0.00 177.00 172.72 2hwt s TRP 91 N -2.96 0.11 0.10 0.56 0.51 -1.13 -5.02 118.94 111.12 2hwt s TRP 91 Ca 0.65 -0.02 0.10 0.00 -2.12 0.00 0.00 56.10 54.71 2hwt s TRP 91 Cb -0.19 -0.07 -0.04 0.00 -0.81 0.00 0.00 33.47 32.36 2hwt s TRP 91 CO 0.58 -0.00 -0.24 -1.21 -0.51 0.00 0.00 176.95 175.56 2hwt s GLU 92 N -0.02 1.65 0.11 4.98 2.02 -1.26 -2.73 118.70 123.44 2hwt s GLU 92 Ca 0.00 -1.22 -0.03 0.00 0.02 0.00 0.00 54.97 53.75 2hwt s GLU 92 Cb -0.01 -1.99 -0.03 0.00 0.10 0.00 0.00 34.13 32.20 2hwt s GLU 92 CO -0.00 0.48 0.07 0.71 0.02 0.00 0.00 175.26 176.54 2hwt s TYR 93 N -1.00 0.65 0.00 1.61 1.51 0.12 -4.96 117.35 115.28 2hwt s TYR 93 Ca 0.14 -1.08 0.00 0.00 -1.01 0.00 0.00 57.07 55.12 2hwt s TYR 93 Cb -0.10 -0.37 0.00 0.00 -0.11 0.00 0.00 41.96 41.38 2hwt s TYR 93 CO 0.06 -0.51 0.00 0.41 -1.11 0.00 0.00 175.55 174.40 2hwt n GLY 94 N -0.05 2.02 3.85 0.71 0.00 -1.26 -1.91 105.19 108.55 2hwt n GLY 94 Ca -0.09 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.42 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11