#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt n ARG 3 N 0.00 -2.74 -4.35 0.00 1.74 -1.26 -4.91 116.66 105.14 2hwt n ARG 3 Ca 0.00 1.84 -0.25 0.00 -0.77 0.00 0.00 57.85 58.67 2hwt n ARG 3 Cb 0.00 -3.34 -0.09 0.00 -1.02 0.00 0.00 32.46 28.01 2hwt n ARG 3 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 2hwt s GLN 4 N -2.30 1.97 0.24 5.56 -0.21 -1.26 -5.15 119.66 118.52 2hwt s GLN 4 Ca 0.00 -1.46 0.09 0.00 0.02 0.00 0.00 55.36 54.01 2hwt s GLN 4 Cb 0.00 -2.03 -0.04 0.00 1.00 0.00 0.00 33.01 31.94 2hwt s GLN 4 CO 0.00 0.38 -0.02 0.14 -2.12 0.00 0.00 175.29 173.68 2hwt s VAL 5 N -2.07 3.45 0.29 1.09 -7.23 -1.26 -5.13 120.40 109.53 2hwt s VAL 5 Ca 0.27 -1.79 -0.14 0.00 -1.81 0.00 0.00 61.98 58.52 2hwt s VAL 5 Cb -0.07 -2.80 -0.08 0.00 0.56 0.00 0.00 36.38 33.98 2hwt s VAL 5 CO 0.16 -0.29 0.68 -0.63 -0.31 0.00 0.00 175.10 174.71 2hwt s ILE 6 N -2.12 4.75 0.58 -0.62 1.09 -1.26 -5.07 121.20 118.55 2hwt s ILE 6 Ca 0.30 0.83 -0.14 0.00 -1.10 0.00 0.00 60.65 60.53 2hwt s ILE 6 Cb -0.07 -3.63 -0.05 0.00 -1.06 0.00 0.00 42.46 37.65 2hwt s ILE 6 CO 0.19 -0.12 1.02 0.00 -0.10 0.00 0.00 174.94 175.94 2hwt s TRP 8 N -2.74 3.18 -0.28 0.00 0.52 0.82 -4.86 118.94 115.58 2hwt s TRP 8 Ca 0.59 -0.78 -0.13 0.00 0.02 0.00 0.00 56.10 55.80 2hwt s TRP 8 Cb -0.12 -2.33 -0.04 0.00 -1.15 0.00 0.00 33.47 29.83 2hwt s TRP 8 CO 0.40 -0.53 0.29 0.00 0.02 0.00 0.00 176.95 177.13 2hwt s PHE 10 N 1.92 1.11 -0.00 0.00 -0.71 -1.21 -1.50 117.98 117.60 2hwt s PHE 10 Ca 0.11 -1.10 0.03 0.00 -1.04 0.00 0.00 56.93 54.94 2hwt s PHE 10 Cb -0.16 -0.63 -0.01 0.00 -1.21 0.00 0.00 43.02 41.01 2hwt s PHE 10 CO 0.10 -0.32 -0.11 0.99 -1.34 0.00 0.00 175.22 174.55 2hwt s THR 11 N -3.79 0.85 -0.09 -4.49 2.01 -0.10 -3.61 115.64 106.42 2hwt s THR 11 Ca 0.25 -0.54 0.03 0.00 0.31 0.00 0.00 61.69 61.74 2hwt s THR 11 Cb 0.07 -0.73 0.01 0.00 0.01 0.00 0.00 72.50 71.85 2hwt s THR 11 CO 0.04 0.18 -0.19 -0.22 -0.69 0.00 0.00 174.62 173.74 2hwt s LEU 12 N -0.41 1.90 -0.17 4.42 0.20 0.49 -2.46 118.68 122.65 2hwt s LEU 12 Ca 0.03 -0.45 -0.05 0.00 0.69 0.00 0.00 54.13 54.35 2hwt s LEU 12 Cb -0.05 -1.17 -0.03 0.00 -0.43 0.00 0.00 46.19 44.52 2hwt s LEU 12 CO -0.00 0.10 -0.01 0.54 -0.29 0.00 0.00 176.35 176.69 2hwt s ASN 13 N 0.52 4.98 -0.89 3.68 4.22 -1.26 -0.13 114.94 126.05 2hwt s ASN 13 Ca -0.16 -0.10 -0.06 0.00 -2.14 0.00 0.00 52.86 50.40 2hwt s ASN 13 Cb -0.17 -1.83 -0.01 0.00 1.28 0.00 0.00 41.25 40.53 2hwt s ASN 13 CO 0.06 0.15 0.72 -3.20 -2.04 0.00 0.00 177.10 172.79 2hwt n ASN 14 N 3.65 -6.28 -4.77 3.54 5.15 -0.91 -4.92 115.26 110.72 2hwt n ASN 14 Ca -0.17 -0.61 -0.37 0.00 -0.60 0.00 0.00 54.58 52.82 2hwt n ASN 14 Cb 0.52 -3.81 -0.01 0.00 -0.53 0.00 0.00 39.78 35.95 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 -4.42 3.84 0.00 1.20 0.04 -1.26 -4.95 135.00 129.46 2hwt s PRO 15 Ca 0.16 1.81 0.24 0.00 0.04 0.00 0.00 61.00 63.25 2hwt s PRO 15 Cb -0.05 -2.49 0.28 0.00 0.04 0.00 0.00 34.50 32.28 2hwt s PRO 15 CO 0.82 -0.49 1.26 1.28 0.04 0.00 0.00 177.00 179.91 2hwt n LEU 16 N -0.32 1.41 -3.64 -3.56 4.32 -1.26 -4.99 117.00 108.96 2hwt n LEU 16 Ca 0.06 -0.48 -0.02 0.00 -0.02 0.00 0.00 56.01 55.55 2hwt n LEU 16 Cb 0.47 -0.07 -0.02 0.00 -1.62 0.00 0.00 43.42 42.19 2hwt n LEU 16 CO 0.49 0.27 1.20 -0.94 -1.22 0.00 0.00 177.39 177.19 2hwt s SER 17 N -2.60 -0.00 0.65 -1.43 1.04 -1.26 -5.17 113.70 104.93 2hwt s SER 17 Ca 0.19 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.46 2hwt s SER 17 Cb 0.18 0.00 -0.00 0.00 0.10 0.00 0.00 66.02 66.30 2hwt s SER 17 CO 0.60 -0.00 1.11 -2.16 0.98 0.00 0.00 173.24 173.77 2hwt s PRO 18 N -2.01 2.84 0.88 4.02 0.04 -1.26 -5.04 135.00 134.47 2hwt s PRO 18 Ca 0.12 1.41 -0.13 0.00 0.04 0.00 0.00 61.00 62.44 2hwt s PRO 18 Cb -0.01 -1.95 0.12 0.00 0.04 0.00 0.00 34.50 32.70 2hwt s PRO 18 CO -0.02 -1.22 1.18 -0.51 0.04 0.00 0.00 177.00 176.46 2hwt s LEU 19 N -4.78 2.27 0.08 -3.56 1.43 -1.26 -5.10 118.68 107.75 2hwt s LEU 19 Ca 0.67 0.79 -0.03 0.00 -1.03 0.00 0.00 54.13 54.53 2hwt s LEU 19 Cb -0.21 -3.13 -0.03 0.00 0.03 0.00 0.00 46.19 42.85 2hwt s LEU 19 CO 0.40 -2.34 0.04 -0.94 0.23 0.00 0.00 176.35 173.74 2hwt s SER 20 N -4.37 0.37 0.63 2.29 1.04 -1.26 -5.15 113.70 107.25 2hwt s SER 20 Ca 0.64 -0.98 -0.17 0.00 0.48 0.00 0.00 55.95 55.92 2hwt s SER 20 Cb -0.12 0.26 -0.01 0.00 0.10 0.00 0.00 66.02 66.25 2hwt s SER 20 CO 0.51 -0.66 1.18 -0.22 0.98 0.00 0.00 173.24 175.03 2hwt s LEU 21 N -2.94 3.54 -0.14 2.42 2.96 -1.26 -4.93 118.68 118.34 2hwt s LEU 21 Ca 0.11 2.28 -0.00 0.00 -0.22 0.00 0.00 54.13 56.30 2hwt s LEU 21 Cb 0.07 -4.59 -0.01 0.00 0.50 0.00 0.00 46.19 42.16 2hwt s LEU 21 CO -0.07 -1.71 -0.13 -2.28 -1.32 0.00 0.00 176.35 170.84 2hwt s HIS 22 N -1.84 2.82 0.61 5.38 5.65 -1.26 -4.99 115.29 121.66 2hwt s HIS 22 Ca 0.74 -0.71 0.30 0.00 0.25 0.00 0.00 55.06 55.64 2hwt s HIS 22 Cb -0.27 -1.87 1.62 0.00 -1.18 0.00 0.00 32.58 30.88 2hwt s HIS 22 CO 0.37 -0.27 2.00 -0.44 -0.65 0.00 0.00 174.74 175.75 2hwt h ASP 23 N 6.87 0.00 0.21 9.88 5.19 -1.99 -0.39 116.42 136.18 2hwt h ASP 23 Ca -0.28 0.00 -0.33 0.00 -0.62 0.00 0.00 57.03 55.81 2hwt h ASP 23 Cb 1.21 0.00 0.02 0.00 0.18 0.00 0.00 39.33 40.74 2hwt h ASP 23 CO 0.56 0.00 -1.53 -1.28 -3.12 0.00 0.00 179.24 173.87 2hwt h SER 24 N 0.00 0.69 -3.58 6.45 0.87 -2.00 -3.47 113.55 112.52 2hwt h SER 24 Ca 0.11 -0.93 -0.39 0.00 -1.23 0.00 0.00 61.79 59.36 2hwt h SER 24 Cb 0.75 -0.23 0.16 0.00 -0.44 0.00 0.00 62.40 62.65 2hwt h SER 24 CO -0.00 1.71 0.33 1.15 -0.53 0.00 0.00 176.83 179.49 2hwt n MET 25 N -3.72 -1.56 -0.10 2.24 0.00 -0.16 -2.55 117.12 111.28 2hwt n MET 25 Ca -0.20 -1.82 -0.14 0.00 0.00 0.00 0.00 57.70 55.53 2hwt n MET 25 Cb 1.05 -1.30 -0.09 0.00 0.00 0.00 0.00 33.22 32.88 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 -3.78 0.47 -3.59 3.17 5.02 -1.08 -4.72 118.16 113.66 2hwt n LYS 26 Ca 0.15 0.12 -0.16 0.00 -2.02 0.00 0.00 58.31 56.40 2hwt n LYS 26 Cb 0.53 -1.37 -0.07 0.00 -0.02 0.00 0.00 35.03 34.11 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 -0.61 -0.17 2.13 -0.85 -1.26 -0.03 117.35 114.18 2hwt s TYR 27 Ca -0.26 1.19 -0.03 0.00 -0.52 0.00 0.00 57.07 57.44 2hwt s TYR 27 Cb 0.07 0.32 -0.02 0.00 0.38 0.00 0.00 41.96 42.72 2hwt s TYR 27 CO 0.43 -0.51 -0.06 -1.17 -1.52 0.00 0.00 175.55 172.73 2hwt s LEU 28 N -0.78 3.02 -0.12 -3.49 2.96 -0.88 -3.89 118.68 115.49 2hwt s LEU 28 Ca -0.08 -0.26 0.01 0.00 -0.22 0.00 0.00 54.13 53.57 2hwt s LEU 28 Cb -0.02 -1.73 0.02 0.00 0.50 0.00 0.00 46.19 44.96 2hwt s LEU 28 CO 0.07 0.10 -0.13 -0.69 -1.32 0.00 0.00 176.35 174.38 2hwt s VAL 29 N 0.77 1.38 0.03 1.68 1.01 -1.14 -0.03 120.40 124.10 2hwt s VAL 29 Ca -0.02 -0.54 -0.17 0.00 0.00 0.00 0.00 61.98 61.25 2hwt s VAL 29 Cb -0.15 -1.30 0.03 0.00 0.00 0.00 0.00 36.38 34.96 2hwt s VAL 29 CO 0.02 0.42 0.38 -0.72 0.00 0.00 0.00 175.10 175.20 2hwt s TYR 30 N 1.31 -0.23 0.07 5.22 1.13 -1.12 -1.87 117.35 121.86 2hwt s TYR 30 Ca -0.00 0.21 0.01 0.00 -1.41 0.00 0.00 57.07 55.88 2hwt s TYR 30 Cb -0.14 0.18 -0.04 0.00 -1.10 0.00 0.00 41.96 40.86 2hwt s TYR 30 CO -0.06 -0.52 -0.06 -0.65 -2.51 0.00 0.00 175.55 171.75 2hwt s GLN 31 N -2.23 0.69 -0.11 -3.49 -0.21 -0.14 -3.01 119.66 111.16 2hwt s GLN 31 Ca -0.07 -1.14 -0.14 0.00 0.02 0.00 0.00 55.36 54.03 2hwt s GLN 31 Cb -0.02 -0.12 -0.05 0.00 1.00 0.00 0.00 33.01 33.83 2hwt s GLN 31 CO -0.01 -0.02 0.35 0.99 -2.12 0.00 0.00 175.29 174.48 2hwt s THR 32 N -3.06 5.23 0.17 -0.19 2.01 -1.14 -1.83 115.64 116.83 2hwt s THR 32 Ca 0.04 0.68 0.09 0.00 0.31 0.00 0.00 61.69 62.81 2hwt s THR 32 Cb 0.02 -3.67 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 2hwt s THR 32 CO -0.04 0.44 -0.19 -1.61 -0.69 0.00 0.00 174.62 172.52 2hwt s GLU 33 N 0.00 1.32 -0.15 4.92 2.02 -0.82 -0.09 118.70 125.90 2hwt s GLU 33 Ca 0.20 -1.43 -0.11 0.00 0.02 0.00 0.00 54.97 53.65 2hwt s GLU 33 Cb -0.14 -1.42 -0.05 0.00 0.10 0.00 0.00 34.13 32.62 2hwt s GLU 33 CO 0.08 0.29 0.22 -1.14 0.02 0.00 0.00 175.26 174.73 2hwt s GLN 34 N -2.77 4.05 0.00 1.61 -0.44 -0.88 -2.89 119.66 118.34 2hwt s GLN 34 Ca 0.17 -0.02 0.00 0.00 -2.50 0.00 0.00 55.36 53.01 2hwt s GLN 34 Cb -0.06 -3.36 0.00 0.00 -1.64 0.00 0.00 33.01 27.95 2hwt s GLN 34 CO 0.07 0.40 0.00 0.41 0.50 0.00 0.00 175.29 176.67 2hwt n GLY 35 N 3.03 -1.31 7.00 2.59 0.00 -1.26 -4.94 105.19 110.30 2hwt n GLY 35 Ca -0.15 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 44.92 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 -0.07 0.00 -0.03 1.61 0.28 -1.26 -4.61 120.64 116.56 2hwt n GLU 36 Ca 0.00 0.00 -0.03 0.00 -0.16 0.00 0.00 57.16 56.97 2hwt n GLU 36 Cb 0.00 0.00 0.03 0.00 1.43 0.00 0.00 31.44 32.90 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2hwt n ALA 37 N 1.81 -0.53 0.20 -1.84 0.00 -1.26 -4.73 120.51 114.16 2hwt n ALA 37 Ca 0.00 -0.15 0.18 0.00 0.00 0.00 0.00 53.44 53.46 2hwt n ALA 37 Cb 0.00 -0.01 0.73 0.00 0.00 0.00 0.00 19.45 20.17 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 -1.20 0.00 0.00 -2.06 -3.41 103.07 95.23 2hwt h GLY 38 Ca -0.04 0.00 -0.50 0.00 0.00 0.00 0.00 47.33 46.79 2hwt h GLY 38 CO 0.02 0.00 0.32 -1.31 0.00 0.00 0.00 176.54 175.57 2hwt s ASN 39 N -4.72 4.46 0.40 0.19 0.01 -1.26 -5.01 114.94 109.00 2hwt s ASN 39 Ca -0.04 1.56 0.08 0.00 -0.71 0.00 0.00 52.86 53.75 2hwt s ASN 39 Cb 0.12 -2.31 -0.05 0.00 0.41 0.00 0.00 41.25 39.42 2hwt s ASN 39 CO 0.40 -2.03 0.20 0.27 -1.51 0.00 0.00 177.10 174.43 2hwt s ILE 40 N -3.01 2.51 0.11 0.60 -4.36 -1.26 -4.43 121.20 111.36 2hwt s ILE 40 Ca 0.61 -1.65 0.08 0.00 -0.26 0.00 0.00 60.65 59.43 2hwt s ILE 40 Cb -0.16 -2.99 -0.04 0.00 1.25 0.00 0.00 42.46 40.53 2hwt s ILE 40 CO 0.56 -0.04 -0.20 -1.38 0.24 0.00 0.00 174.94 174.11 2hwt s HIS 41 N -2.54 1.75 -0.14 1.37 -3.43 -1.14 -2.15 115.29 109.01 2hwt s HIS 41 Ca 0.41 -0.43 -0.06 0.00 -0.80 0.00 0.00 55.06 54.18 2hwt s HIS 41 Cb 0.01 -0.94 -0.04 0.00 -1.43 0.00 0.00 32.58 30.18 2hwt s HIS 41 CO 0.23 0.22 0.09 -0.06 -2.00 0.00 0.00 174.74 173.22 2hwt s PHE 42 N -1.36 3.41 -0.09 0.38 0.40 0.82 -1.94 117.98 119.60 2hwt s PHE 42 Ca 0.08 0.34 -0.06 0.00 -0.60 0.00 0.00 56.93 56.69 2hwt s PHE 42 Cb -0.09 -1.96 0.03 0.00 0.51 0.00 0.00 43.02 41.51 2hwt s PHE 42 CO 0.05 0.51 0.21 -0.65 0.70 0.00 0.00 175.22 176.03 2hwt s GLN 43 N -0.54 0.20 0.00 0.44 -0.21 -0.76 -0.38 119.66 118.41 2hwt s GLN 43 Ca 0.11 0.41 0.00 0.00 0.02 0.00 0.00 55.36 55.90 2hwt s GLN 43 Cb -0.12 -0.04 0.00 0.00 1.00 0.00 0.00 33.01 33.85 2hwt s GLN 43 CO 0.02 -0.11 0.00 0.41 -2.12 0.00 0.00 175.29 173.49 2hwt n GLY 44 N 3.73 -1.24 3.26 3.09 0.00 -1.24 -0.96 105.19 111.83 2hwt n GLY 44 Ca -0.21 -0.82 -0.27 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 -2.94 1.93 -0.05 1.61 -0.85 -0.78 -3.28 117.35 112.99 2hwt s TYR 45 Ca 0.00 -0.38 0.00 0.00 -0.52 0.00 0.00 57.07 56.18 2hwt s TYR 45 Cb 0.00 -1.17 0.02 0.00 0.38 0.00 0.00 41.96 41.19 2hwt s TYR 45 CO 0.00 0.06 -0.02 0.42 -1.52 0.00 0.00 175.55 174.49 2hwt s ILE 46 N -0.72 0.41 -0.26 -3.49 1.01 -0.33 -2.86 121.20 114.96 2hwt s ILE 46 Ca 0.08 -0.02 -0.07 0.00 0.00 0.00 0.00 60.65 60.64 2hwt s ILE 46 Cb -0.09 -0.48 -0.02 0.00 0.01 0.00 0.00 42.46 41.88 2hwt s ILE 46 CO 0.01 0.21 0.08 -1.61 0.00 0.00 0.00 174.94 173.63 2hwt s GLU 47 N 1.14 3.52 0.93 2.79 0.41 -1.25 -0.13 118.70 126.11 2hwt s GLU 47 Ca -0.08 -0.57 -0.15 0.00 -0.41 0.00 0.00 54.97 53.76 2hwt s GLU 47 Cb -0.14 -3.35 0.21 0.00 -1.78 0.00 0.00 34.13 29.08 2hwt s GLU 47 CO -0.01 -0.26 1.27 -1.33 -0.49 0.00 0.00 175.26 174.44 2hwt n MET 48 N 4.92 -1.19 0.08 1.61 2.81 -1.26 -2.63 117.12 121.46 2hwt n MET 48 Ca -0.16 -2.02 -0.14 0.00 -1.81 0.00 0.00 57.70 53.57 2hwt n MET 48 Cb 0.51 -1.29 -0.09 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 -0.61 0.00 0.03 1.63 -1.78 -3.41 116.57 112.43 2hwt h LYS 49 Ca -0.41 0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.43 2hwt h LYS 49 Cb 1.15 0.14 0.00 0.00 -0.60 0.00 0.00 32.23 32.92 2hwt h LYS 49 CO 0.30 -0.41 0.00 1.63 -3.45 0.00 0.00 179.45 177.52 2hwt n LYS 50 N -5.07 0.00 -1.40 1.90 5.02 -1.26 -4.97 118.16 112.38 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 0.35 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.28 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 -1.02 2.75 -3.95 1.97 0.63 -1.26 -4.86 116.66 110.92 2hwt n ARG 51 Ca 0.00 -2.09 -0.35 0.00 -0.92 0.00 0.00 57.85 54.50 2hwt n ARG 51 Cb 0.00 -2.24 -0.14 0.00 0.45 0.00 0.00 32.46 30.53 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 -0.63 2.92 1.06 5.15 2.01 -1.26 -5.11 115.64 119.77 2hwt s THR 52 Ca 0.62 -0.99 -0.18 0.00 0.31 0.00 0.00 61.69 61.45 2hwt s THR 52 Cb 0.31 -2.47 0.25 0.00 0.01 0.00 0.00 72.50 70.60 2hwt s THR 52 CO -0.12 0.21 1.30 -0.94 -0.69 0.00 0.00 174.62 174.38 2hwt s SER 53 N 1.34 2.24 0.54 3.53 1.04 -1.26 -4.83 113.70 116.30 2hwt s SER 53 Ca 0.01 0.23 0.29 0.00 0.48 0.00 0.00 55.95 56.96 2hwt s SER 53 Cb -0.16 -0.22 1.46 0.00 0.10 0.00 0.00 66.02 67.19 2hwt s SER 53 CO -0.04 -3.27 1.92 0.25 0.98 0.00 0.00 173.24 173.08 2hwt h LEU 54 N -2.01 0.00 -1.74 2.42 5.85 -2.00 0.12 115.31 117.94 2hwt h LEU 54 Ca -0.44 0.00 0.17 0.00 0.84 0.00 0.00 57.88 58.45 2hwt h LEU 54 Cb 1.23 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.22 2hwt h LEU 54 CO 0.31 0.00 0.49 0.00 -0.34 0.00 0.00 178.44 178.89 2hwt h ALA 55 N 1.60 2.31 -0.15 1.25 0.00 -1.98 0.29 119.26 122.58 2hwt h ALA 55 Ca 0.36 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 55.17 2hwt h ALA 55 Cb 1.45 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.23 2hwt h ALA 55 CO -0.00 -0.51 -0.24 0.78 0.00 0.00 0.00 179.25 179.27 2hwt h GLY 56 N 0.25 0.46 0.51 0.00 0.00 -1.08 -2.58 103.07 100.63 2hwt h GLY 56 Ca 0.35 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 47.12 2hwt h GLY 56 CO -0.08 0.47 -0.10 -0.33 0.00 0.00 0.00 176.54 176.50 2hwt h MET 57 N 0.04 0.14 -0.63 4.80 2.07 -1.37 -3.16 114.93 116.81 2hwt h MET 57 Ca 0.01 -0.10 0.15 0.00 -2.07 0.00 0.00 59.70 57.69 2hwt h MET 57 Cb 0.82 0.02 -0.03 0.00 -1.87 0.00 0.00 31.60 30.53 2hwt h MET 57 CO 0.06 0.71 0.43 -0.22 1.07 0.00 0.00 176.91 178.96 2hwt h LYS 58 N -0.41 0.20 -0.38 1.72 3.64 -0.58 0.84 116.57 121.59 2hwt h LYS 58 Ca -0.00 -0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.44 2hwt h LYS 58 Cb 0.72 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.47 2hwt h LYS 58 CO 0.02 0.13 0.26 0.87 -2.27 0.00 0.00 179.45 178.46 2hwt h LYS 59 N 0.20 0.17 0.17 1.90 1.57 -1.42 0.38 116.57 119.55 2hwt h LYS 59 Ca 0.30 -0.01 -0.31 0.00 -1.87 0.00 0.00 60.65 58.76 2hwt h LYS 59 Cb 0.91 -0.04 0.03 0.00 0.08 0.00 0.00 32.23 33.21 2hwt h LYS 59 CO -0.05 0.12 -1.34 -0.07 -0.57 0.00 0.00 179.45 177.53 2hwt h LEU 60 N 0.18 0.86 -6.05 2.94 4.07 -0.94 -3.41 115.31 112.96 2hwt h LEU 60 Ca 0.17 -0.84 -0.50 0.00 0.08 0.00 0.00 57.88 56.79 2hwt h LEU 60 Cb 0.46 -0.27 -0.34 0.00 1.08 0.00 0.00 40.66 41.59 2hwt h LEU 60 CO -0.03 1.65 -0.90 -0.38 -1.08 0.00 0.00 178.44 177.70 2hwt n ILE 61 N -3.76 -0.92 -2.08 1.22 -0.00 -0.67 -5.05 119.36 108.10 2hwt n ILE 61 Ca -0.15 -3.02 -0.42 0.00 -0.00 0.00 0.00 62.75 59.16 2hwt n ILE 61 Cb 1.04 -1.14 -0.03 0.00 -0.00 0.00 0.00 39.64 39.51 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 0.07 3.27 0.00 0.38 0.04 0.12 -3.02 135.00 135.87 2hwt s PRO 62 Ca 0.33 1.19 0.00 0.00 0.04 0.00 0.00 61.00 62.56 2hwt s PRO 62 Cb 0.05 -4.19 0.00 0.00 0.04 0.00 0.00 34.50 30.40 2hwt s PRO 62 CO -0.17 -1.94 0.00 0.41 0.04 0.00 0.00 177.00 175.34 2hwt n GLY 63 N 5.40 1.68 3.65 0.56 0.00 -1.26 -5.11 105.19 110.11 2hwt n GLY 63 Ca 0.21 -0.08 -0.29 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.12 0.87 -0.38 4.61 0.00 -1.17 -4.99 121.76 120.58 2hwt s ALA 64 Ca 0.00 -0.14 -0.18 0.00 0.00 0.00 0.00 51.96 51.65 2hwt s ALA 64 Cb 0.00 -3.20 0.01 0.00 0.00 0.00 0.00 23.12 19.93 2hwt s ALA 64 CO 0.00 -2.90 0.48 -1.58 0.00 0.00 0.00 175.76 171.77 2hwt s HIS 65 N -2.82 3.17 0.23 0.00 2.46 -1.03 -4.96 115.29 112.34 2hwt s HIS 65 Ca 0.65 -0.04 0.08 0.00 0.47 0.00 0.00 55.06 56.22 2hwt s HIS 65 Cb -0.20 -2.93 -0.04 0.00 -0.13 0.00 0.00 32.58 29.28 2hwt s HIS 65 CO 0.59 -0.61 0.08 -0.06 -2.47 0.00 0.00 174.74 172.27 2hwt s PHE 66 N 2.32 2.91 -0.25 3.88 0.40 -1.26 -0.93 117.98 125.05 2hwt s PHE 66 Ca 0.16 -0.15 -0.03 0.00 -0.60 0.00 0.00 56.93 56.32 2hwt s PHE 66 Cb -0.16 -1.33 0.14 0.00 0.51 0.00 0.00 43.02 42.18 2hwt s PHE 66 CO 0.14 0.56 0.42 -2.00 0.70 0.00 0.00 175.22 175.04 2hwt s GLU 67 N -3.52 0.39 -0.16 0.44 -6.30 -0.56 -4.97 118.70 104.01 2hwt s GLU 67 Ca 0.31 0.66 0.17 0.00 -2.50 0.00 0.00 54.97 53.61 2hwt s GLU 67 Cb -0.08 -0.23 0.46 0.00 0.00 0.00 0.00 34.13 34.28 2hwt s GLU 67 CO 0.22 -0.61 1.34 1.17 0.02 0.00 0.00 175.26 177.40 2hwt n LYS 68 N 5.38 2.44 -0.07 4.30 4.81 -1.26 -3.23 118.16 130.53 2hwt n LYS 68 Ca -0.04 -2.76 0.02 0.00 -0.87 0.00 0.00 58.31 54.66 2hwt n LYS 68 Cb 0.50 -1.74 0.05 0.00 0.02 0.00 0.00 35.03 33.86 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 -0.78 1.29 -2.81 1.64 5.12 -1.26 -4.90 116.66 114.96 2hwt n ARG 69 Ca 0.20 -0.39 -0.05 0.00 -1.93 0.00 0.00 57.85 55.68 2hwt n ARG 69 Cb 0.82 -1.17 0.02 0.00 -1.16 0.00 0.00 32.46 30.97 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2hwt n ARG 70 N -0.15 -1.36 0.31 5.56 1.74 -1.26 -4.86 116.66 116.64 2hwt n ARG 70 Ca 0.04 1.06 0.18 0.00 -0.77 0.00 0.00 57.85 58.36 2hwt n ARG 70 Cb 0.14 -4.95 0.96 0.00 -1.02 0.00 0.00 32.46 27.59 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 -0.13 0.00 -0.62 -0.13 0.00 -1.90 -2.85 103.07 97.44 2hwt h GLY 71 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.13 2hwt h GLY 71 CO 0.29 0.00 -0.20 -1.30 0.00 0.00 0.00 176.54 175.33 2hwt n THR 72 N -2.86 0.00 -2.80 4.70 -2.24 -1.26 -5.00 114.28 104.82 2hwt n THR 72 Ca -0.02 0.00 -0.19 0.00 -2.27 0.00 0.00 64.05 61.57 2hwt n THR 72 Cb 0.19 0.44 0.00 0.00 -2.10 0.00 0.00 70.33 68.86 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 0.00 -3.08 0.00 -0.78 0.00 -1.08 0.04 117.38 112.48 2hwt n GLN 73 Ca 0.00 0.72 0.00 0.00 -0.00 0.00 0.00 57.00 57.72 2hwt n GLN 73 Cb 0.58 -5.42 0.00 0.00 0.00 0.00 0.00 30.24 25.40 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2hwt n GLY 74 N -1.11 2.06 0.32 1.69 0.00 -1.26 -4.90 105.19 101.99 2hwt n GLY 74 Ca -0.12 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.05 2hwt n GLY 74 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2hwt h GLU 75 N 2.94 0.00 0.00 1.61 4.81 -0.80 0.75 114.58 123.89 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 n ALA 76 N -2.42 1.28 0.29 2.92 0.00 -1.26 -1.71 120.51 119.61 2hwt n ALA 76 Ca 0.01 0.16 0.18 0.00 0.00 0.00 0.00 53.44 53.78 2hwt n ALA 76 Cb 0.25 -1.34 0.86 0.00 0.00 0.00 0.00 19.45 19.22 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 -1.22 0.30 114.38 115.93 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 2hwt h ARG 77 Cb 0.14 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.46 2hwt h ARG 77 CO 0.00 0.04 -0.32 0.00 0.56 0.00 0.00 179.97 180.25 2hwt h ALA 78 N 1.96 0.00 -0.58 0.04 0.00 -1.53 -3.39 119.26 115.76 2hwt h ALA 78 Ca -0.00 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.50 2hwt h ALA 78 Cb 0.31 0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.40 2hwt h ALA 78 CO 0.00 0.32 0.28 -0.92 0.00 0.00 0.00 179.25 178.93 2hwt h TYR 79 N -0.72 0.81 0.00 0.00 3.20 -1.64 -3.45 116.97 115.17 2hwt h TYR 79 Ca 0.00 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.85 2hwt h TYR 79 Cb 0.32 -0.26 0.00 0.00 1.54 0.00 0.00 36.73 38.34 2hwt h TYR 79 CO -0.14 0.60 0.00 0.43 -1.64 0.00 0.00 178.16 177.41 2hwt n SER 80 N -4.36 0.00 -4.08 -2.11 7.64 0.10 -4.61 113.62 106.20 2hwt n SER 80 Ca 0.05 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.69 2hwt n SER 80 Cb 0.13 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.24 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 1.85 -0.26 1.43 1.00 -1.26 -4.92 119.30 117.14 2hwt s MET 81 Ca 0.00 -2.11 -0.20 0.00 0.00 0.00 0.00 55.69 53.38 2hwt s MET 81 Cb 0.00 -0.50 -0.02 0.00 0.00 0.00 0.00 34.83 34.31 2hwt s MET 81 CO 0.00 -0.46 0.63 0.21 0.00 0.00 0.00 175.02 175.40 2hwt s LYS 82 N -3.73 4.07 0.35 2.03 2.47 -1.26 -4.94 119.74 118.73 2hwt s LYS 82 Ca 0.28 0.51 0.04 0.00 -1.56 0.00 0.00 55.97 55.24 2hwt s LYS 82 Cb 0.03 -3.67 0.64 0.00 -1.46 0.00 0.00 37.83 33.37 2hwt s LYS 82 CO 0.16 -0.45 1.91 0.93 0.16 0.00 0.00 175.35 178.06 2hwt h GLU 83 N 7.95 0.55 -0.71 4.03 5.08 -1.93 0.30 114.58 129.86 2hwt h GLU 83 Ca -0.27 -0.10 0.06 0.00 -1.00 0.00 0.00 59.36 58.06 2hwt h GLU 83 Cb 1.12 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 30.24 2hwt h GLU 83 CO 0.78 0.53 0.47 -0.44 -1.00 0.00 0.00 179.01 179.35 2hwt h ASP 84 N 0.54 0.66 -0.33 1.42 5.19 -2.04 -1.73 116.42 120.12 2hwt h ASP 84 Ca 0.12 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.54 2hwt h ASP 84 Cb 0.24 -0.14 0.00 0.00 0.18 0.00 0.00 39.33 39.62 2hwt h ASP 84 CO 0.00 0.43 0.00 0.35 -3.12 0.00 0.00 179.24 176.90 2hwt n THR 85 N -4.48 0.81 -2.43 0.35 -2.24 -0.88 -4.98 114.28 100.43 2hwt n THR 85 Ca 0.10 -0.91 -0.42 0.00 -2.27 0.00 0.00 64.05 60.55 2hwt n THR 85 Cb 0.22 0.64 -0.03 0.00 -2.10 0.00 0.00 70.33 69.06 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 -1.01 4.33 -0.18 -0.78 3.52 0.99 -2.08 118.95 123.73 2hwt s ARG 86 Ca 0.25 1.70 -0.15 0.00 -0.13 0.00 0.00 55.73 57.39 2hwt s ARG 86 Cb 0.13 -3.58 -0.07 0.00 -1.56 0.00 0.00 34.95 29.88 2hwt s ARG 86 CO 0.18 -0.48 -0.27 -0.11 -0.81 0.00 0.00 175.30 173.81 2hwt n LEU 87 N 5.34 1.90 -4.49 -0.88 0.00 0.81 -4.83 117.00 114.85 2hwt n LEU 87 Ca 0.11 0.43 -0.24 0.00 0.00 0.00 0.00 56.01 56.31 2hwt n LEU 87 Cb 0.46 -0.80 -0.09 0.00 0.00 0.00 0.00 43.42 42.98 2hwt n LEU 87 CO 0.56 -0.19 -0.23 -0.70 0.00 0.00 0.00 177.39 176.82 2hwt s GLU 88 N -2.63 1.82 0.35 1.96 2.56 0.87 -4.98 118.70 118.64 2hwt s GLU 88 Ca -0.26 -2.07 0.00 0.00 0.00 0.00 0.00 54.97 52.64 2hwt s GLU 88 Cb 0.05 -0.74 0.00 0.00 2.00 0.00 0.00 34.13 35.44 2hwt s GLU 88 CO 0.39 -0.36 0.00 0.41 -0.56 0.00 0.00 175.26 175.14 2hwt n GLY 89 N -0.83 -1.81 3.66 -1.50 0.00 -1.26 -2.87 105.19 100.58 2hwt n GLY 89 Ca -0.05 -1.85 -0.29 0.00 0.00 0.00 0.00 46.02 43.83 2hwt n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2hwt s PRO 90 N 0.00 0.09 -0.01 1.61 0.04 -1.26 -5.03 135.00 130.44 2hwt s PRO 90 Ca 0.00 0.41 -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 -2.93 0.02 -1.58 0.04 0.00 0.00 177.00 172.55 2hwt s TRP 91 N -2.97 -0.00 0.11 0.56 0.51 -1.16 -5.02 118.94 110.95 2hwt s TRP 91 Ca 0.66 0.08 0.10 0.00 -2.12 0.00 0.00 56.10 54.82 2hwt s TRP 91 Cb -0.17 -0.09 -0.04 0.00 -0.81 0.00 0.00 33.47 32.36 2hwt s TRP 91 CO 0.57 -0.04 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.54 2hwt s GLU 92 N 0.45 1.67 0.11 4.98 2.02 -1.26 -2.78 118.70 123.88 2hwt s GLU 92 Ca -0.04 -1.22 -0.02 0.00 0.02 0.00 0.00 54.97 53.72 2hwt s GLU 92 Cb -0.05 -2.02 -0.04 0.00 0.10 0.00 0.00 34.13 32.12 2hwt s GLU 92 CO -0.01 0.48 0.06 0.71 0.02 0.00 0.00 175.26 176.52 2hwt s TYR 93 N -1.05 0.71 0.00 1.61 1.51 0.95 -4.96 117.35 116.12 2hwt s TYR 93 Ca 0.15 -1.13 0.00 0.00 -1.01 0.00 0.00 57.07 55.09 2hwt s TYR 93 Cb -0.10 -0.40 0.00 0.00 -0.11 0.00 0.00 41.96 41.34 2hwt s TYR 93 CO 0.07 -0.50 0.00 0.41 -1.11 0.00 0.00 175.55 174.42 2hwt n GLY 94 N -0.05 2.56 3.86 0.71 0.00 -1.26 -2.06 105.19 108.94 2hwt n GLY 94 Ca -0.08 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.52 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11