#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 0.54 0.61 0.00 1.70 -1.26 -5.16 118.95 115.38 2hwt s ARG 3 Ca 0.00 -0.99 -0.11 0.00 -0.47 0.00 0.00 55.73 54.16 2hwt s ARG 3 Cb 0.00 0.19 -0.04 0.00 -0.57 0.00 0.00 34.95 34.53 2hwt s ARG 3 CO 0.00 -0.11 1.01 1.14 -1.08 0.00 0.00 175.30 176.27 2hwt s GLN 4 N -3.12 3.61 0.27 3.89 -2.07 -1.26 -5.09 119.66 115.89 2hwt s GLN 4 Ca -0.01 0.73 0.12 0.00 -1.82 0.00 0.00 55.36 54.38 2hwt s GLN 4 Cb 0.02 -2.10 -0.05 0.00 -1.09 0.00 0.00 33.01 29.79 2hwt s GLN 4 CO -0.07 -0.54 -0.20 0.14 -1.32 0.00 0.00 175.29 173.30 2hwt s VAL 5 N -3.13 2.45 0.30 3.63 -7.23 -1.26 -5.14 120.40 110.03 2hwt s VAL 5 Ca 0.55 -2.36 -0.14 0.00 -1.81 0.00 0.00 61.98 58.21 2hwt s VAL 5 Cb -0.11 -2.27 -0.09 0.00 0.56 0.00 0.00 36.38 34.47 2hwt s VAL 5 CO 0.53 -0.37 0.71 -0.63 -0.31 0.00 0.00 175.10 175.03 2hwt s ILE 6 N -2.41 4.71 0.62 -0.62 1.09 -1.26 -5.05 121.20 118.27 2hwt s ILE 6 Ca 0.29 0.90 -0.12 0.00 -1.10 0.00 0.00 60.65 60.61 2hwt s ILE 6 Cb -0.05 -3.62 -0.04 0.00 -1.06 0.00 0.00 42.46 37.69 2hwt s ILE 6 CO 0.14 -0.15 1.03 0.00 -0.10 0.00 0.00 174.94 175.86 2hwt s TRP 8 N -2.97 3.17 -0.30 0.00 0.52 0.12 -4.76 118.94 114.72 2hwt s TRP 8 Ca 0.57 -0.83 -0.18 0.00 0.02 0.00 0.00 56.10 55.68 2hwt s TRP 8 Cb -0.12 -2.31 -0.02 0.00 -1.15 0.00 0.00 33.47 29.87 2hwt s TRP 8 CO 0.48 -0.54 0.52 0.00 0.02 0.00 0.00 176.95 177.43 2hwt s PHE 10 N 2.36 0.95 -0.08 0.00 -0.71 -1.20 -1.27 117.98 118.04 2hwt s PHE 10 Ca 0.20 -1.11 0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.15 -0.55 0.02 0.00 -1.21 0.00 0.00 43.02 41.13 2hwt s PHE 10 CO 0.11 -0.36 -0.08 0.99 -1.34 0.00 0.00 175.22 174.54 2hwt s THR 11 N -3.86 0.93 -0.26 -4.49 2.01 -0.20 -3.78 115.64 106.00 2hwt s THR 11 Ca 0.21 -0.30 -0.06 0.00 0.31 0.00 0.00 61.69 61.85 2hwt s THR 11 Cb 0.07 -0.92 -0.01 0.00 0.01 0.00 0.00 72.50 71.64 2hwt s THR 11 CO 0.01 0.33 0.05 -0.22 -0.69 0.00 0.00 174.62 174.09 2hwt s LEU 12 N 1.21 3.42 -0.14 4.42 2.96 -0.53 -3.09 118.68 126.92 2hwt s LEU 12 Ca -0.05 -0.39 -0.06 0.00 -0.22 0.00 0.00 54.13 53.41 2hwt s LEU 12 Cb -0.14 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.65 2hwt s LEU 12 CO -0.02 -0.08 0.07 0.20 -1.32 0.00 0.00 176.35 175.20 2hwt s ASN 13 N 1.55 5.76 -1.07 3.68 0.01 -1.26 -0.11 114.94 123.50 2hwt s ASN 13 Ca 0.05 0.20 -0.17 0.00 -0.71 0.00 0.00 52.86 52.23 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 0.28 0.76 -3.20 -1.51 0.00 0.00 177.10 173.45 2hwt n ASN 14 N 2.81 -5.46 -4.77 -1.22 5.15 -0.77 -4.91 115.26 106.10 2hwt n ASN 14 Ca -0.18 -0.94 -0.39 0.00 -0.60 0.00 0.00 54.58 52.47 2hwt n ASN 14 Cb 0.53 -3.26 -0.02 0.00 -0.53 0.00 0.00 39.78 36.50 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 -5.65 4.19 0.00 1.20 0.04 -1.26 -4.94 135.00 128.58 2hwt s PRO 15 Ca 0.38 1.95 0.28 0.00 0.04 0.00 0.00 61.00 63.64 2hwt s PRO 15 Cb -0.14 -2.84 0.99 0.00 0.04 0.00 0.00 34.50 32.55 2hwt s PRO 15 CO 0.86 -0.24 1.72 1.28 0.04 0.00 0.00 177.00 180.66 2hwt n LEU 16 N 0.39 0.68 -3.64 -3.56 7.99 -1.26 -4.94 117.00 112.65 2hwt n LEU 16 Ca 0.03 -0.09 -0.02 0.00 -0.01 0.00 0.00 56.01 55.92 2hwt n LEU 16 Cb 0.45 -0.17 -0.02 0.00 -0.11 0.00 0.00 43.42 43.57 2hwt n LEU 16 CO 0.53 0.13 1.20 -0.94 -1.51 0.00 0.00 177.39 176.80 2hwt s SER 17 N -2.54 -0.00 0.60 -1.43 1.04 -1.26 -5.16 113.70 104.95 2hwt s SER 17 Ca 0.25 -0.00 -0.17 0.00 0.48 0.00 0.00 55.95 56.51 2hwt s SER 17 Cb 0.19 0.00 -0.03 0.00 0.10 0.00 0.00 66.02 66.29 2hwt s SER 17 CO 0.51 -0.00 1.12 -2.16 0.98 0.00 0.00 173.24 173.69 2hwt s PRO 18 N -2.00 3.07 0.83 4.02 0.04 -1.26 -5.04 135.00 134.66 2hwt s PRO 18 Ca 0.12 1.50 -0.12 0.00 0.04 0.00 0.00 61.00 62.54 2hwt s PRO 18 Cb -0.01 -1.98 0.09 0.00 0.04 0.00 0.00 34.50 32.65 2hwt s PRO 18 CO -0.02 -1.05 1.17 -0.51 0.04 0.00 0.00 177.00 176.62 2hwt s LEU 19 N -4.35 2.39 0.13 -3.56 1.43 -1.26 -5.10 118.68 108.35 2hwt s LEU 19 Ca 0.70 0.84 -0.11 0.00 -1.03 0.00 0.00 54.13 54.53 2hwt s LEU 19 Cb -0.22 -3.30 0.01 0.00 0.03 0.00 0.00 46.19 42.71 2hwt s LEU 19 CO 0.34 -2.06 0.29 -0.44 0.23 0.00 0.00 176.35 174.71 2hwt s SER 20 N -4.42 -0.00 0.71 2.29 0.01 -1.26 -5.15 113.70 105.87 2hwt s SER 20 Ca 0.62 -0.64 -0.16 0.00 1.31 0.00 0.00 55.95 57.09 2hwt s SER 20 Cb -0.12 0.41 0.02 0.00 0.21 0.00 0.00 66.02 66.54 2hwt s SER 20 CO 0.50 -0.83 1.22 -0.11 0.41 0.00 0.00 173.24 174.44 2hwt n LEU 21 N -0.16 5.21 -4.33 2.44 7.94 -1.26 -5.02 117.00 121.81 2hwt n LEU 21 Ca -0.13 0.73 -0.32 0.00 -1.11 0.00 0.00 56.01 55.19 2hwt n LEU 21 Cb 0.63 -1.52 -0.15 0.00 0.53 0.00 0.00 43.42 42.90 2hwt n LEU 21 CO 0.21 -1.35 -0.53 -2.28 -1.11 0.00 0.00 177.39 172.33 2hwt s HIS 22 N -1.67 2.50 0.55 1.96 5.65 -1.26 -5.00 115.29 118.02 2hwt s HIS 22 Ca 0.79 -0.52 0.33 0.00 0.25 0.00 0.00 55.06 55.91 2hwt s HIS 22 Cb -0.35 -1.60 1.88 0.00 -1.18 0.00 0.00 32.58 31.33 2hwt s HIS 22 CO 0.45 -0.08 2.24 -0.44 -0.65 0.00 0.00 174.74 176.25 2hwt h ASP 23 N 5.82 0.00 0.19 9.88 5.19 -2.02 -2.37 116.42 133.11 2hwt h ASP 23 Ca -0.37 0.00 -0.33 0.00 -0.62 0.00 0.00 57.03 55.70 2hwt h ASP 23 Cb 1.16 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.68 2hwt h ASP 23 CO 0.48 0.03 -1.63 0.28 -3.12 0.00 0.00 179.24 175.29 2hwt h SER 24 N 0.00 0.62 -2.72 6.45 0.02 -2.00 -3.47 113.55 112.45 2hwt h SER 24 Ca -0.00 -0.93 -0.23 0.00 -0.84 0.00 0.00 61.79 59.79 2hwt h SER 24 Cb 0.09 -0.20 0.11 0.00 0.14 0.00 0.00 62.40 62.54 2hwt h SER 24 CO 0.00 1.74 0.12 1.15 -1.14 0.00 0.00 176.83 178.71 2hwt n MET 25 N -3.69 -1.76 0.00 3.45 0.00 -0.89 -1.95 117.12 112.28 2hwt n MET 25 Ca -0.23 -1.06 0.00 0.00 0.00 0.00 0.00 57.70 56.41 2hwt n MET 25 Cb 1.04 -0.89 0.00 0.00 0.00 0.00 0.00 33.22 33.38 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 -3.16 0.37 -4.27 3.17 5.02 -0.82 -4.58 118.16 113.89 2hwt n LYS 26 Ca 0.09 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.20 2hwt n LYS 26 Cb 0.33 -0.77 -0.13 0.00 -0.02 0.00 0.00 35.03 34.45 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 -1.54 1.09 -0.08 2.13 5.04 -1.21 -1.28 117.35 121.51 2hwt s TYR 27 Ca 0.00 -0.37 0.01 0.00 -2.44 0.00 0.00 57.07 54.27 2hwt s TYR 27 Cb 0.00 -0.64 0.02 0.00 0.35 0.00 0.00 41.96 41.69 2hwt s TYR 27 CO 0.00 0.02 -0.09 -1.17 -1.34 0.00 0.00 175.55 172.97 2hwt s LEU 28 N -1.23 1.41 -0.04 6.97 2.96 0.02 -2.98 118.68 125.79 2hwt s LEU 28 Ca -0.01 -0.27 -0.02 0.00 -0.22 0.00 0.00 54.13 53.61 2hwt s LEU 28 Cb -0.08 -0.77 0.03 0.00 0.50 0.00 0.00 46.19 45.87 2hwt s LEU 28 CO 0.01 -0.04 0.06 -0.69 -1.32 0.00 0.00 176.35 174.37 2hwt s VAL 29 N 1.10 -0.11 0.05 1.68 1.01 -1.10 -0.15 120.40 122.88 2hwt s VAL 29 Ca -0.07 0.40 -0.19 0.00 0.00 0.00 0.00 61.98 62.12 2hwt s VAL 29 Cb -0.14 -0.15 0.04 0.00 0.00 0.00 0.00 36.38 36.13 2hwt s VAL 29 CO -0.01 0.17 0.45 -0.72 0.00 0.00 0.00 175.10 174.98 2hwt s TYR 30 N 2.05 -0.32 0.05 5.22 1.13 -1.12 -1.82 117.35 122.54 2hwt s TYR 30 Ca 0.03 0.29 -0.02 0.00 -1.41 0.00 0.00 57.07 55.96 2hwt s TYR 30 Cb -0.12 0.26 -0.03 0.00 -1.10 0.00 0.00 41.96 40.97 2hwt s TYR 30 CO -0.03 -0.60 0.01 1.14 -2.51 0.00 0.00 175.55 173.56 2hwt s GLN 31 N -2.53 0.57 -0.08 -3.49 -2.07 -0.28 -2.75 119.66 109.03 2hwt s GLN 31 Ca -0.05 -1.00 -0.15 0.00 -1.82 0.00 0.00 55.36 52.34 2hwt s GLN 31 Cb -0.01 0.21 -0.05 0.00 -1.09 0.00 0.00 33.01 32.07 2hwt s GLN 31 CO -0.03 -0.12 0.37 0.99 -1.32 0.00 0.00 175.29 175.18 2hwt s THR 32 N -3.23 5.18 0.14 3.63 2.01 -1.16 -1.22 115.64 120.99 2hwt s THR 32 Ca 0.00 0.73 0.04 0.00 0.31 0.00 0.00 61.69 62.78 2hwt s THR 32 Cb 0.03 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 2hwt s THR 32 CO -0.07 0.47 -0.10 -1.61 -0.69 0.00 0.00 174.62 172.61 2hwt s GLU 33 N -0.24 1.03 -0.10 4.92 2.02 -0.06 -0.13 118.70 126.13 2hwt s GLU 33 Ca 0.21 -1.42 -0.04 0.00 0.02 0.00 0.00 54.97 53.75 2hwt s GLU 33 Cb -0.15 -0.60 -0.04 0.00 0.10 0.00 0.00 34.13 33.45 2hwt s GLU 33 CO 0.09 0.07 0.06 -1.14 0.02 0.00 0.00 175.26 174.37 2hwt s GLN 34 N -3.65 3.21 0.00 1.61 2.00 -0.68 -2.02 119.66 120.13 2hwt s GLN 34 Ca 0.15 -0.28 0.00 0.00 -2.00 0.00 0.00 55.36 53.23 2hwt s GLN 34 Cb 0.02 -2.98 0.00 0.00 0.80 0.00 0.00 33.01 30.85 2hwt s GLN 34 CO 0.00 0.73 0.00 0.41 -0.50 0.00 0.00 175.29 175.93 2hwt n GLY 35 N 2.11 -0.32 3.08 2.59 0.00 -1.25 -4.81 105.19 106.59 2hwt n GLY 35 Ca -0.19 -1.20 -0.19 0.00 0.00 0.00 0.00 46.02 44.44 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 -0.78 -1.01 -1.12 1.61 0.28 -1.26 -4.44 120.64 113.92 2hwt n GLU 36 Ca 0.00 0.99 0.15 0.00 -0.16 0.00 0.00 57.16 58.13 2hwt n GLU 36 Cb 0.00 -1.34 -0.05 0.00 1.43 0.00 0.00 31.44 31.48 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 0.49 -2.91 -0.04 -1.84 0.00 -1.26 -3.92 120.51 111.02 2hwt n ALA 37 Ca -0.04 0.49 0.24 0.00 0.00 0.00 0.00 53.44 54.13 2hwt n ALA 37 Cb 0.54 -1.09 0.72 0.00 0.00 0.00 0.00 19.45 19.62 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 -1.06 0.00 -1.27 0.00 0.00 -2.04 -3.42 103.07 95.28 2hwt h GLY 38 Ca -0.04 0.00 -0.39 0.00 0.00 0.00 0.00 47.33 46.89 2hwt h GLY 38 CO 0.03 0.00 -0.66 0.70 0.00 0.00 0.00 176.54 176.61 2hwt n ASN 39 N -3.99 -2.64 -4.44 0.19 3.02 -1.25 -4.86 115.26 101.27 2hwt n ASN 39 Ca 0.13 -0.29 -0.22 0.00 -0.03 0.00 0.00 54.58 54.17 2hwt n ASN 39 Cb 0.80 -0.96 -0.10 0.00 -0.61 0.00 0.00 39.78 38.90 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 -2.21 1.58 0.06 2.41 -4.36 -1.26 -3.95 121.20 113.46 2hwt s ILE 40 Ca 0.55 -2.09 0.01 0.00 -0.26 0.00 0.00 60.65 58.86 2hwt s ILE 40 Cb -0.13 -2.55 -0.03 0.00 1.25 0.00 0.00 42.46 41.00 2hwt s ILE 40 CO 0.58 -0.22 -0.05 -1.38 0.24 0.00 0.00 174.94 174.11 2hwt s HIS 41 N -3.05 0.61 -0.02 1.37 -3.43 -0.86 -1.84 115.29 108.07 2hwt s HIS 41 Ca 0.31 -0.78 -0.01 0.00 -0.80 0.00 0.00 55.06 53.78 2hwt s HIS 41 Cb 0.05 -0.39 -0.04 0.00 -1.43 0.00 0.00 32.58 30.78 2hwt s HIS 41 CO 0.13 -0.21 0.07 -0.06 -2.00 0.00 0.00 174.74 172.67 2hwt s PHE 42 N -2.73 3.27 -0.08 0.38 0.08 0.84 -0.89 117.98 118.85 2hwt s PHE 42 Ca -0.00 0.21 -0.04 0.00 0.12 0.00 0.00 56.93 57.22 2hwt s PHE 42 Cb -0.01 -1.75 0.04 0.00 -0.57 0.00 0.00 43.02 40.73 2hwt s PHE 42 CO -0.04 0.55 0.18 -0.65 -0.10 0.00 0.00 175.22 175.15 2hwt s GLN 43 N -1.57 0.12 0.00 0.44 -0.21 -0.35 -1.46 119.66 116.63 2hwt s GLN 43 Ca 0.21 0.45 0.00 0.00 0.02 0.00 0.00 55.36 56.04 2hwt s GLN 43 Cb -0.12 -0.17 0.00 0.00 1.00 0.00 0.00 33.01 33.73 2hwt s GLN 43 CO 0.11 -0.18 0.00 0.41 -2.12 0.00 0.00 175.29 173.51 2hwt n GLY 44 N 4.36 -1.33 3.35 3.09 0.00 -1.25 -1.13 105.19 112.29 2hwt n GLY 44 Ca -0.24 -1.00 -0.32 0.00 0.00 0.00 0.00 46.02 44.47 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 -2.33 2.51 -0.10 1.61 -0.85 -0.76 -3.24 117.35 114.20 2hwt s TYR 45 Ca 0.00 -0.45 0.02 0.00 -0.52 0.00 0.00 57.07 56.12 2hwt s TYR 45 Cb 0.00 -1.60 0.01 0.00 0.38 0.00 0.00 41.96 40.76 2hwt s TYR 45 CO 0.00 -0.04 -0.16 0.42 -1.52 0.00 0.00 175.55 174.25 2hwt s ILE 46 N -0.44 1.52 -0.27 -3.49 1.01 -0.11 -2.70 121.20 116.72 2hwt s ILE 46 Ca 0.05 -0.67 -0.10 0.00 0.00 0.00 0.00 60.65 59.93 2hwt s ILE 46 Cb -0.12 -1.37 -0.04 0.00 0.01 0.00 0.00 42.46 40.94 2hwt s ILE 46 CO 0.01 0.44 0.15 -1.61 0.00 0.00 0.00 174.94 173.94 2hwt s GLU 47 N 0.82 3.83 0.90 2.79 2.02 -1.16 0.16 118.70 128.06 2hwt s GLU 47 Ca -0.10 -0.39 -0.15 0.00 0.02 0.00 0.00 54.97 54.35 2hwt s GLU 47 Cb -0.16 -3.56 0.21 0.00 0.10 0.00 0.00 34.13 30.72 2hwt s GLU 47 CO 0.01 -0.20 1.22 -1.33 0.02 0.00 0.00 175.26 174.99 2hwt n MET 48 N 5.02 -1.18 0.15 1.61 2.81 -1.26 -1.94 117.12 122.33 2hwt n MET 48 Ca -0.15 -1.92 -0.17 0.00 -1.81 0.00 0.00 57.70 53.66 2hwt n MET 48 Cb 0.52 -1.25 -0.10 0.00 -0.71 0.00 0.00 33.22 31.68 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 -0.78 0.00 0.03 3.64 -1.64 -3.39 116.57 114.44 2hwt h LYS 49 Ca -0.40 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.04 2hwt h LYS 49 Cb 1.10 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 2hwt h LYS 49 CO 0.28 -0.52 0.00 1.63 -2.27 0.00 0.00 179.45 178.58 2hwt n LYS 50 N -5.50 0.00 -1.29 1.90 5.02 -1.26 -4.94 118.16 112.09 2hwt n LYS 50 Ca -0.09 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 55.96 2hwt n LYS 50 Cb 0.42 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 35.40 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 -1.07 2.21 -3.75 1.97 0.63 -1.26 -4.88 116.66 110.51 2hwt n ARG 51 Ca 0.00 -2.07 -0.37 0.00 -0.92 0.00 0.00 57.85 54.49 2hwt n ARG 51 Cb 0.00 -1.98 -0.12 0.00 0.45 0.00 0.00 32.46 30.81 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 -2.19 4.08 1.09 5.15 2.01 -1.26 -5.10 115.64 119.43 2hwt s THR 52 Ca 0.51 -0.60 -0.18 0.00 0.31 0.00 0.00 61.69 61.73 2hwt s THR 52 Cb 0.34 -3.08 0.26 0.00 0.01 0.00 0.00 72.50 70.03 2hwt s THR 52 CO -0.14 0.11 1.26 -0.94 -0.69 0.00 0.00 174.62 174.22 2hwt s SER 53 N 1.53 1.93 0.53 3.53 1.04 -1.26 -4.82 113.70 116.18 2hwt s SER 53 Ca 0.03 0.29 0.29 0.00 0.48 0.00 0.00 55.95 57.05 2hwt s SER 53 Cb -0.17 -0.31 1.45 0.00 0.10 0.00 0.00 66.02 67.09 2hwt s SER 53 CO 0.03 -3.47 1.93 0.25 0.98 0.00 0.00 173.24 172.96 2hwt h LEU 54 N -2.15 0.00 -1.74 2.42 5.85 -2.00 0.12 115.31 117.82 2hwt h LEU 54 Ca -0.43 0.00 0.16 0.00 0.84 0.00 0.00 57.88 58.45 2hwt h LEU 54 Cb 1.24 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.23 2hwt h LEU 54 CO 0.31 0.00 0.48 0.00 -0.34 0.00 0.00 178.44 178.88 2hwt h ALA 55 N 1.62 2.29 -0.15 1.25 0.00 -1.98 0.27 119.26 122.56 2hwt h ALA 55 Ca 0.36 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.20 2hwt h ALA 55 Cb 1.46 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.23 2hwt h ALA 55 CO -0.00 -0.48 -0.16 0.78 0.00 0.00 0.00 179.25 179.39 2hwt h GLY 56 N 0.26 0.40 0.52 0.00 0.00 -1.07 -2.22 103.07 100.97 2hwt h GLY 56 Ca 0.34 -0.42 -0.04 0.00 0.00 0.00 0.00 47.33 47.21 2hwt h GLY 56 CO -0.08 0.38 -0.11 -0.33 0.00 0.00 0.00 176.54 176.40 2hwt h MET 57 N -0.00 0.15 -0.20 4.80 2.07 -1.40 -3.13 114.93 117.22 2hwt h MET 57 Ca 0.02 -0.10 0.06 0.00 -2.07 0.00 0.00 59.70 57.61 2hwt h MET 57 Cb 0.70 0.02 -0.01 0.00 -1.87 0.00 0.00 31.60 30.44 2hwt h MET 57 CO 0.04 0.72 0.17 -0.22 1.07 0.00 0.00 176.91 178.69 2hwt h LYS 58 N -0.39 0.00 -0.21 1.72 3.64 -0.60 -0.21 116.57 120.52 2hwt h LYS 58 Ca -0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 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 0.06 -0.22 -2.27 0.00 0.00 179.45 177.04 2hwt h LYS 59 N 0.00 0.29 0.21 1.90 3.64 -1.34 0.26 116.57 121.54 2hwt h LYS 59 Ca 0.09 -0.03 -0.32 0.00 -1.27 0.00 0.00 60.65 59.12 2hwt h LYS 59 Cb 0.44 -0.06 0.03 0.00 -0.41 0.00 0.00 32.23 32.23 2hwt h LYS 59 CO -0.00 0.26 -1.45 -0.07 -2.27 0.00 0.00 179.45 175.92 2hwt h LEU 60 N 0.29 0.70 -6.26 5.20 4.07 -1.13 -3.40 115.31 114.78 2hwt h LEU 60 Ca 0.07 -0.78 -0.58 0.00 0.08 0.00 0.00 57.88 56.67 2hwt h LEU 60 Cb 0.10 -0.23 -0.39 0.00 1.08 0.00 0.00 40.66 41.22 2hwt h LEU 60 CO -0.00 1.62 -0.98 -0.38 -1.08 0.00 0.00 178.44 177.61 2hwt n ILE 61 N -3.65 -0.66 -2.06 1.22 -0.00 -0.97 -5.09 119.36 108.16 2hwt n ILE 61 Ca -0.15 -3.83 -0.40 0.00 -0.00 0.00 0.00 62.75 58.36 2hwt n ILE 61 Cb 1.08 -1.83 -0.03 0.00 -0.00 0.00 0.00 39.64 38.87 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 -0.64 2.95 0.00 0.38 0.04 0.89 -3.67 135.00 134.94 2hwt s PRO 62 Ca 0.34 0.90 0.00 0.00 0.04 0.00 0.00 61.00 62.28 2hwt s PRO 62 Cb 0.09 -4.29 0.00 0.00 0.04 0.00 0.00 34.50 30.34 2hwt s PRO 62 CO -0.15 -2.34 0.00 0.41 0.04 0.00 0.00 177.00 174.96 2hwt n GLY 63 N 5.55 0.69 3.28 0.56 0.00 -1.26 -5.11 105.19 108.90 2hwt n GLY 63 Ca 0.21 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.08 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 -1.22 1.55 -0.41 4.61 0.00 -1.24 -4.93 121.76 120.13 2hwt s ALA 64 Ca 0.00 -1.80 -0.18 0.00 0.00 0.00 0.00 51.96 49.97 2hwt s ALA 64 Cb 0.00 1.09 0.02 0.00 0.00 0.00 0.00 23.12 24.22 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 -3.85 3.14 0.24 0.00 2.46 -1.18 -4.98 115.29 111.13 2hwt s HIS 65 Ca 0.37 -0.15 0.09 0.00 0.47 0.00 0.00 55.06 55.84 2hwt s HIS 65 Cb 0.08 -3.03 -0.04 0.00 -0.13 0.00 0.00 32.58 29.46 2hwt s HIS 65 CO 0.12 -0.71 0.01 -0.06 -2.47 0.00 0.00 174.74 171.64 2hwt s PHE 66 N 2.39 2.76 -0.22 3.88 0.40 -1.26 -1.03 117.98 124.89 2hwt s PHE 66 Ca 0.17 -0.19 -0.04 0.00 -0.60 0.00 0.00 56.93 56.27 2hwt s PHE 66 Cb -0.16 -1.26 0.12 0.00 0.51 0.00 0.00 43.02 42.23 2hwt s PHE 66 CO 0.15 0.58 0.35 -1.21 0.70 0.00 0.00 175.22 175.79 2hwt s GLU 67 N -3.48 0.31 -0.16 0.44 2.02 -0.39 -4.96 118.70 112.47 2hwt s GLU 67 Ca 0.30 0.55 0.16 0.00 0.02 0.00 0.00 54.97 56.01 2hwt s GLU 67 Cb -0.07 -0.48 0.71 0.00 0.10 0.00 0.00 34.13 34.39 2hwt s GLU 67 CO 0.20 -0.58 1.63 1.17 0.02 0.00 0.00 175.26 177.69 2hwt n LYS 68 N 5.36 4.00 0.00 1.61 4.81 -1.26 -3.08 118.16 129.60 2hwt n LYS 68 Ca -0.05 -2.94 0.07 0.00 -0.87 0.00 0.00 58.31 54.52 2hwt n LYS 68 Cb 0.50 -1.99 0.36 0.00 0.02 0.00 0.00 35.03 33.92 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 0.67 0.15 -2.47 1.64 1.74 -1.26 -4.85 116.66 112.28 2hwt n ARG 69 Ca 0.25 0.17 -0.14 0.00 -0.77 0.00 0.00 57.85 57.36 2hwt n ARG 69 Cb 0.98 -1.50 0.01 0.00 -1.02 0.00 0.00 32.46 30.93 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2hwt n ARG 70 N -1.35 -2.01 0.00 5.56 3.00 -1.26 -4.88 116.66 115.72 2hwt n ARG 70 Ca 0.06 0.66 0.13 0.00 -0.01 0.00 0.00 57.85 58.69 2hwt n ARG 70 Cb 0.14 -4.93 0.71 0.00 0.00 0.00 0.00 32.46 28.38 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2hwt n GLY 71 N -1.12 -0.93 0.46 -0.13 0.00 -1.26 -2.98 105.19 99.23 2hwt n GLY 71 Ca -0.13 -0.14 0.04 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.12 0.70 -2.69 2.61 -2.24 -1.26 -4.96 114.28 105.31 2hwt n THR 72 Ca 0.16 -0.96 -0.42 0.00 -2.27 0.00 0.00 64.05 60.57 2hwt n THR 72 Cb 0.13 0.28 -0.02 0.00 -2.10 0.00 0.00 70.33 68.62 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 -1.05 3.65 0.00 -0.78 -0.44 -1.16 -3.81 119.66 116.07 2hwt s GLN 73 Ca 0.15 -1.46 0.00 0.00 -2.50 0.00 0.00 55.36 51.55 2hwt s GLN 73 Cb 0.14 -5.22 0.00 0.00 -1.64 0.00 0.00 33.01 26.29 2hwt s GLN 73 CO -0.01 -2.06 0.00 0.41 0.50 0.00 0.00 175.29 174.13 2hwt n GLY 74 N 6.21 0.11 0.33 2.59 0.00 -1.26 -4.87 105.19 108.29 2hwt n GLY 74 Ca 0.32 -0.39 0.16 0.00 0.00 0.00 0.00 46.02 46.10 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 -2.00 0.76 114.58 119.77 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 1.83 1.00 0.00 2.92 0.00 -1.90 -0.86 119.26 122.25 2hwt h ALA 76 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.99 2hwt h ALA 76 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2hwt h ALA 76 CO -0.00 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 -0.94 -0.18 114.38 115.70 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 0.10 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.65 2hwt h ARG 77 CO 0.00 0.00 -0.91 0.00 -1.51 0.00 0.00 179.97 177.55 2hwt n ALA 78 N -1.97 1.93 0.82 2.80 0.00 -0.53 -4.66 120.51 118.89 2hwt n ALA 78 Ca -0.00 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.57 2hwt n ALA 78 Cb 0.20 0.26 0.46 0.00 0.00 0.00 0.00 19.45 20.38 2hwt n ALA 78 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 2hwt n TYR 79 N -1.96 0.41 -1.20 0.00 9.36 -0.44 -4.91 117.16 118.43 2hwt n TYR 79 Ca 0.00 0.12 -0.37 0.00 3.32 0.00 0.00 57.90 60.97 2hwt n TYR 79 Cb 0.46 -0.66 0.05 0.00 -0.63 0.00 0.00 39.34 38.55 2hwt n TYR 79 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 2hwt n SER 80 N -1.85 -2.90 -1.14 2.98 3.41 -0.08 -4.68 113.62 109.36 2hwt n SER 80 Ca 0.06 0.53 0.14 0.00 -0.26 0.00 0.00 58.87 59.34 2hwt n SER 80 Cb 0.38 -1.02 -0.06 0.00 -0.26 0.00 0.00 64.21 63.26 2hwt n SER 80 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 2hwt n MET 81 N 0.55 -2.49 -4.84 4.33 2.81 -1.26 -4.91 117.12 111.30 2hwt n MET 81 Ca 0.07 1.90 -0.33 0.00 -1.81 0.00 0.00 57.70 57.53 2hwt n MET 81 Cb 0.50 -2.97 -0.13 0.00 -0.71 0.00 0.00 33.22 29.92 2hwt n MET 81 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2hwt s LYS 82 N -3.16 2.58 0.33 0.03 -0.14 -1.26 -5.02 119.74 113.10 2hwt s LYS 82 Ca 0.00 -0.67 0.04 0.00 -1.36 0.00 0.00 55.97 53.98 2hwt s LYS 82 Cb 0.00 -2.43 0.58 0.00 -1.68 0.00 0.00 37.83 34.30 2hwt s LYS 82 CO 0.00 0.61 1.87 0.93 -0.76 0.00 0.00 175.35 178.00 2hwt h GLU 83 N 5.39 0.56 -0.27 1.68 5.08 -1.93 0.35 114.58 125.44 2hwt h GLU 83 Ca -0.46 -0.12 -0.13 0.00 -1.00 0.00 0.00 59.36 57.65 2hwt h GLU 83 Cb 1.16 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 2hwt h GLU 83 CO 0.51 0.58 -0.38 0.22 -1.00 0.00 0.00 179.01 178.94 2hwt h ASP 84 N 0.54 0.65 -0.55 1.42 3.58 -2.02 -2.87 116.42 117.17 2hwt h ASP 84 Ca 0.12 -0.28 0.00 0.00 0.42 0.00 0.00 57.03 57.28 2hwt h ASP 84 Cb 0.33 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 41.20 2hwt h ASP 84 CO 0.01 0.96 0.00 0.35 -2.88 0.00 0.00 179.24 177.68 2hwt n THR 85 N -4.04 0.73 -2.46 2.25 -2.24 -0.97 -4.92 114.28 102.62 2hwt n THR 85 Ca -0.01 -0.82 -0.43 0.00 -2.27 0.00 0.00 64.05 60.52 2hwt n THR 85 Cb 0.51 0.64 -0.02 0.00 -2.10 0.00 0.00 70.33 69.35 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 -1.27 4.25 -0.09 -0.78 6.06 0.12 -1.68 118.95 125.55 2hwt s ARG 86 Ca 0.42 1.62 -0.12 0.00 -2.50 0.00 0.00 55.73 55.16 2hwt s ARG 86 Cb 0.23 -3.72 -0.04 0.00 0.06 0.00 0.00 34.95 31.48 2hwt s ARG 86 CO 0.31 -0.66 -0.24 1.28 -2.50 0.00 0.00 175.30 173.49 2hwt n LEU 87 N 6.40 1.64 -4.48 -0.88 4.77 -0.50 -4.84 117.00 119.12 2hwt n LEU 87 Ca 0.13 0.26 -0.23 0.00 -0.03 0.00 0.00 56.01 56.14 2hwt n LEU 87 Cb 0.45 -0.61 -0.09 0.00 -2.33 0.00 0.00 43.42 40.84 2hwt n LEU 87 CO 0.55 -0.42 -0.23 -0.70 -1.33 0.00 0.00 177.39 175.27 2hwt s GLU 88 N -2.59 1.79 0.47 3.23 2.56 0.81 -4.99 118.70 119.99 2hwt s GLU 88 Ca -0.20 -2.05 0.00 0.00 0.00 0.00 0.00 54.97 52.72 2hwt s GLU 88 Cb 0.03 -0.68 0.00 0.00 2.00 0.00 0.00 34.13 35.47 2hwt s GLU 88 CO 0.29 -0.36 0.00 0.41 -0.56 0.00 0.00 175.26 175.05 2hwt n GLY 89 N -0.80 -1.88 3.66 -1.50 0.00 -1.26 -2.98 105.19 100.44 2hwt n GLY 89 Ca -0.04 -1.76 -0.29 0.00 0.00 0.00 0.00 46.02 43.93 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 0.07 -0.01 1.61 0.04 -1.26 -5.02 135.00 130.42 2hwt s PRO 90 Ca 0.00 0.40 -0.00 0.00 0.04 0.00 0.00 61.00 61.44 2hwt s PRO 90 Cb 0.00 -1.71 0.01 0.00 0.04 0.00 0.00 34.50 32.85 2hwt s PRO 90 CO 0.00 -2.95 0.02 -1.58 0.04 0.00 0.00 177.00 172.53 2hwt s TRP 91 N -2.97 0.00 -0.05 0.56 0.51 -1.11 -5.02 118.94 110.87 2hwt s TRP 91 Ca 0.66 0.08 0.06 0.00 -2.12 0.00 0.00 56.10 54.78 2hwt s TRP 91 Cb -0.17 -0.10 -0.02 0.00 -0.81 0.00 0.00 33.47 32.37 2hwt s TRP 91 CO 0.57 -0.05 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.54 2hwt s GLU 92 N 0.49 2.47 0.09 4.98 8.01 -1.26 -2.78 118.70 130.69 2hwt s GLU 92 Ca -0.04 -0.85 -0.03 0.00 0.01 0.00 0.00 54.97 54.06 2hwt s GLU 92 Cb -0.06 -2.20 -0.03 0.00 -4.31 0.00 0.00 34.13 27.53 2hwt s GLU 92 CO -0.01 0.47 0.06 0.71 0.01 0.00 0.00 175.26 176.49 2hwt s TYR 93 N -0.38 0.56 0.00 1.61 2.02 0.78 -5.02 117.35 116.92 2hwt s TYR 93 Ca 0.03 -1.02 0.00 0.00 -0.37 0.00 0.00 57.07 55.71 2hwt s TYR 93 Cb -0.12 -0.34 0.00 0.00 -0.40 0.00 0.00 41.96 41.10 2hwt s TYR 93 CO 0.02 -0.47 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.00 -0.23 0.00 0.71 0.00 -1.26 -0.80 105.19 103.60 2hwt n GLY 94 Ca -0.11 -1.24 0.11 0.00 0.00 0.00 0.00 46.02 44.78 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11