#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 0.58 0.21 0.00 3.00 -1.26 -5.17 118.95 116.31 2hwt s ARG 3 Ca 0.00 -0.21 0.05 0.00 0.00 0.00 0.00 55.73 55.56 2hwt s ARG 3 Cb 0.00 0.26 -0.03 0.00 0.00 0.00 0.00 34.95 35.17 2hwt s ARG 3 CO 0.00 -0.15 0.29 -0.65 0.00 0.00 0.00 175.30 174.79 2hwt s GLN 4 N -1.23 3.30 0.23 3.54 -0.21 -1.26 -5.13 119.66 118.89 2hwt s GLN 4 Ca -0.13 -0.77 0.11 0.00 0.02 0.00 0.00 55.36 54.58 2hwt s GLN 4 Cb -0.06 -2.83 -0.05 0.00 1.00 0.00 0.00 33.01 31.07 2hwt s GLN 4 CO 0.03 0.46 -0.20 0.14 -2.12 0.00 0.00 175.29 173.60 2hwt s VAL 5 N -1.91 2.25 0.28 1.09 -7.23 -1.26 -5.14 120.40 108.48 2hwt s VAL 5 Ca 0.34 -2.21 -0.13 0.00 -1.81 0.00 0.00 61.98 58.16 2hwt s VAL 5 Cb -0.10 -2.15 -0.08 0.00 0.56 0.00 0.00 36.38 34.61 2hwt s VAL 5 CO 0.28 -0.34 0.67 -0.63 -0.31 0.00 0.00 175.10 174.76 2hwt s ILE 6 N -2.28 4.77 0.57 -0.62 1.09 -1.26 -5.07 121.20 118.40 2hwt s ILE 6 Ca 0.24 0.79 -0.15 0.00 -1.10 0.00 0.00 60.65 60.44 2hwt s ILE 6 Cb -0.05 -3.62 -0.05 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.11 -0.12 1.02 0.00 -0.10 0.00 0.00 174.94 175.85 2hwt s TRP 8 N -2.76 3.18 -0.31 0.00 0.52 0.92 -4.86 118.94 115.63 2hwt s TRP 8 Ca 0.59 -0.79 -0.15 0.00 0.02 0.00 0.00 56.10 55.77 2hwt s TRP 8 Cb -0.12 -2.33 -0.02 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.40 -0.53 0.38 0.00 0.02 0.00 0.00 176.95 177.22 2hwt s PHE 10 N 2.09 1.20 -0.08 0.00 -0.71 -1.21 -1.67 117.98 117.60 2hwt s PHE 10 Ca 0.14 -1.05 0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.16 -0.69 0.02 0.00 -1.21 0.00 0.00 43.02 40.98 2hwt s PHE 10 CO 0.11 -0.24 -0.09 0.99 -1.34 0.00 0.00 175.22 174.65 2hwt s THR 11 N -3.69 0.98 -0.24 -4.49 2.01 -0.22 -3.86 115.64 106.13 2hwt s THR 11 Ca 0.25 -0.34 -0.04 0.00 0.31 0.00 0.00 61.69 61.87 2hwt s THR 11 Cb 0.06 -0.95 -0.00 0.00 0.01 0.00 0.00 72.50 71.63 2hwt s THR 11 CO 0.04 0.33 -0.03 -0.22 -0.69 0.00 0.00 174.62 174.06 2hwt s LEU 12 N 1.08 3.09 -0.11 4.42 2.96 -0.79 -2.49 118.68 126.84 2hwt s LEU 12 Ca -0.07 -0.52 -0.04 0.00 -0.22 0.00 0.00 54.13 53.28 2hwt s LEU 12 Cb -0.14 -1.75 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 2hwt s LEU 12 CO -0.01 -0.06 0.04 0.20 -1.32 0.00 0.00 176.35 175.20 2hwt s ASN 13 N 1.46 5.54 -1.15 3.68 -0.87 -1.26 -0.12 114.94 122.21 2hwt s ASN 13 Ca 0.04 0.20 -0.23 0.00 -1.57 0.00 0.00 52.86 51.31 2hwt s ASN 13 Cb -0.15 -1.69 -0.00 0.00 -0.02 0.00 0.00 41.25 39.39 2hwt s ASN 13 CO -0.03 0.35 0.78 0.59 -2.57 0.00 0.00 177.10 176.22 2hwt n ASN 14 N 2.33 -5.11 -4.77 -1.22 4.13 -1.08 -4.90 115.26 104.65 2hwt n ASN 14 Ca -0.19 -1.06 -0.40 0.00 1.68 0.00 0.00 54.58 54.62 2hwt n ASN 14 Cb 0.54 -3.15 -0.02 0.00 -1.54 0.00 0.00 39.78 35.61 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 2hwt s PRO 15 N -6.18 4.30 0.00 3.52 0.04 -1.26 -4.93 135.00 130.49 2hwt s PRO 15 Ca 0.47 1.99 0.28 0.00 0.04 0.00 0.00 61.00 63.78 2hwt s PRO 15 Cb -0.18 -2.95 1.14 0.00 0.04 0.00 0.00 34.50 32.55 2hwt s PRO 15 CO 0.88 -0.15 1.82 1.28 0.04 0.00 0.00 177.00 180.86 2hwt n LEU 16 N 0.61 0.41 0.00 -3.56 4.32 -1.26 -4.93 117.00 112.59 2hwt n LEU 16 Ca 0.01 0.08 0.00 0.00 -0.02 0.00 0.00 56.01 56.08 2hwt n LEU 16 Cb 0.44 -0.23 0.00 0.00 -1.62 0.00 0.00 43.42 42.01 2hwt n LEU 16 CO 0.55 0.08 0.00 -1.54 -1.22 0.00 0.00 177.39 175.26 2hwt n SER 17 N -1.09 0.00 -4.77 -1.43 3.41 -1.26 -5.16 113.62 103.31 2hwt n SER 17 Ca 0.12 0.00 -0.35 0.00 -0.26 0.00 0.00 58.87 58.39 2hwt n SER 17 Cb 0.29 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 64.25 2hwt n SER 17 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 2hwt s PRO 18 N -2.00 3.24 0.90 4.33 0.04 -1.26 -5.04 135.00 135.21 2hwt s PRO 18 Ca 0.00 1.57 -0.12 0.00 0.04 0.00 0.00 61.00 62.48 2hwt s PRO 18 Cb 0.00 -1.99 0.13 0.00 0.04 0.00 0.00 34.50 32.68 2hwt s PRO 18 CO 0.00 -0.93 1.13 -0.51 0.04 0.00 0.00 177.00 176.73 2hwt s LEU 19 N -4.02 2.09 0.03 -3.56 1.43 -1.26 -5.09 118.68 108.30 2hwt s LEU 19 Ca 0.72 1.01 -0.13 0.00 -1.03 0.00 0.00 54.13 54.69 2hwt s LEU 19 Cb -0.23 -3.37 0.02 0.00 0.03 0.00 0.00 46.19 42.64 2hwt s LEU 19 CO 0.30 -2.48 0.28 -0.94 0.23 0.00 0.00 176.35 173.74 2hwt s SER 20 N -4.01 -0.09 0.52 2.29 1.04 -1.26 -5.14 113.70 107.04 2hwt s SER 20 Ca 0.63 -0.19 -0.20 0.00 0.48 0.00 0.00 55.95 56.67 2hwt s SER 20 Cb -0.15 0.33 -0.08 0.00 0.10 0.00 0.00 66.02 66.22 2hwt s SER 20 CO 0.53 -0.57 0.81 -0.11 0.98 0.00 0.00 173.24 174.88 2hwt n LEU 21 N 0.71 2.20 -4.44 2.42 7.94 -1.26 -4.99 117.00 119.59 2hwt n LEU 21 Ca -0.19 0.86 -0.33 0.00 -1.11 0.00 0.00 56.01 55.24 2hwt n LEU 21 Cb 0.59 -1.29 -0.13 0.00 0.53 0.00 0.00 43.42 43.11 2hwt n LEU 21 CO 0.21 -2.18 -0.44 -2.28 -1.11 0.00 0.00 177.39 171.59 2hwt s HIS 22 N -1.50 2.78 0.61 1.96 5.65 -1.26 -4.99 115.29 118.54 2hwt s HIS 22 Ca 0.69 -0.37 0.33 0.00 0.25 0.00 0.00 55.06 55.96 2hwt s HIS 22 Cb -0.48 -1.74 1.96 0.00 -1.18 0.00 0.00 32.58 31.13 2hwt s HIS 22 CO 0.53 0.01 2.26 -0.44 -0.65 0.00 0.00 174.74 176.45 2hwt h ASP 23 N 6.00 0.00 0.16 9.88 3.32 -2.02 -2.14 116.42 131.62 2hwt h ASP 23 Ca -0.37 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 56.40 2hwt h ASP 23 Cb 1.18 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.74 2hwt h ASP 23 CO 0.53 0.00 -1.39 -1.28 -1.72 0.00 0.00 179.24 175.39 2hwt h SER 24 N 0.00 0.53 -2.67 6.45 0.87 -1.99 -3.47 113.55 113.26 2hwt h SER 24 Ca 0.01 -0.90 -0.23 0.00 -1.23 0.00 0.00 61.79 59.43 2hwt h SER 24 Cb 0.07 -0.17 0.11 0.00 -0.44 0.00 0.00 62.40 61.96 2hwt h SER 24 CO -0.00 1.63 0.10 1.15 -0.53 0.00 0.00 176.83 179.18 2hwt n MET 25 N -3.85 -1.93 0.00 2.24 0.00 -0.81 -2.14 117.12 110.63 2hwt n MET 25 Ca -0.22 -1.04 0.00 0.00 0.00 0.00 0.00 57.70 56.44 2hwt n MET 25 Cb 0.96 -0.91 0.00 0.00 0.00 0.00 0.00 33.22 33.27 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 -3.26 0.29 -4.23 3.17 5.02 -0.85 -4.57 118.16 113.72 2hwt n LYS 26 Ca 0.09 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.21 2hwt n LYS 26 Cb 0.34 -0.83 -0.14 0.00 -0.02 0.00 0.00 35.03 34.39 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 -1.65 0.76 -0.11 2.13 5.04 -1.21 -2.15 117.35 120.16 2hwt s TYR 27 Ca 0.00 -0.26 0.02 0.00 -2.44 0.00 0.00 57.07 54.39 2hwt s TYR 27 Cb 0.00 -0.47 0.01 0.00 0.35 0.00 0.00 41.96 41.85 2hwt s TYR 27 CO 0.00 -0.02 -0.17 -1.17 -1.34 0.00 0.00 175.55 172.85 2hwt s LEU 28 N -0.71 1.81 -0.04 6.97 2.96 -0.19 -2.98 118.68 126.51 2hwt s LEU 28 Ca -0.01 -0.45 -0.01 0.00 -0.22 0.00 0.00 54.13 53.44 2hwt s LEU 28 Cb -0.06 -1.15 0.03 0.00 0.50 0.00 0.00 46.19 45.52 2hwt s LEU 28 CO 0.00 0.04 0.05 -0.69 -1.32 0.00 0.00 176.35 174.43 2hwt s VAL 29 N 0.86 -0.05 0.07 1.68 1.01 -1.08 -0.14 120.40 122.76 2hwt s VAL 29 Ca -0.09 0.34 -0.16 0.00 0.00 0.00 0.00 61.98 62.08 2hwt s VAL 29 Cb -0.15 -0.17 0.03 0.00 0.00 0.00 0.00 36.38 36.08 2hwt s VAL 29 CO 0.00 0.16 0.36 -0.72 0.00 0.00 0.00 175.10 174.91 2hwt s TYR 30 N 1.85 -0.17 0.03 5.22 1.13 -1.05 -1.86 117.35 122.49 2hwt s TYR 30 Ca 0.01 -0.01 -0.02 0.00 -1.41 0.00 0.00 57.07 55.65 2hwt s TYR 30 Cb -0.12 0.18 -0.02 0.00 -1.10 0.00 0.00 41.96 40.89 2hwt s TYR 30 CO -0.03 -0.59 0.00 -1.14 -2.51 0.00 0.00 175.55 171.28 2hwt s GLN 31 N -3.00 0.45 -0.20 -3.49 0.74 0.45 -2.59 119.66 112.02 2hwt s GLN 31 Ca -0.02 -0.78 -0.16 0.00 0.05 0.00 0.00 55.36 54.45 2hwt s GLN 31 Cb 0.00 0.16 -0.04 0.00 1.10 0.00 0.00 33.01 34.24 2hwt s GLN 31 CO -0.06 -0.09 0.38 0.99 -0.55 0.00 0.00 175.29 175.96 2hwt s THR 32 N -2.32 5.21 0.33 -0.34 2.01 -1.21 -0.02 115.64 119.31 2hwt s THR 32 Ca -0.08 0.67 0.10 0.00 0.31 0.00 0.00 61.69 62.69 2hwt s THR 32 Cb -0.03 -3.71 -0.06 0.00 0.01 0.00 0.00 72.50 68.70 2hwt s THR 32 CO -0.04 0.26 -0.06 -1.61 -0.69 0.00 0.00 174.62 172.48 2hwt s GLU 33 N 1.29 1.92 -0.34 4.92 2.02 0.08 -0.05 118.70 128.55 2hwt s GLU 33 Ca 0.18 -1.83 -0.19 0.00 0.02 0.00 0.00 54.97 53.16 2hwt s GLU 33 Cb -0.15 -1.82 -0.00 0.00 0.10 0.00 0.00 34.13 32.26 2hwt s GLU 33 CO 0.08 0.17 0.56 -1.14 0.02 0.00 0.00 175.26 174.94 2hwt s GLN 34 N -3.64 3.71 0.00 1.61 0.74 0.88 -2.63 119.66 120.33 2hwt s GLN 34 Ca 0.33 -0.01 0.00 0.00 0.05 0.00 0.00 55.36 55.73 2hwt s GLN 34 Cb 0.00 -3.79 0.00 0.00 1.10 0.00 0.00 33.01 30.33 2hwt s GLN 34 CO 0.18 -0.64 0.00 0.41 -0.55 0.00 0.00 175.29 174.69 2hwt n GLY 35 N 4.69 2.72 3.62 2.59 0.00 -1.26 -4.78 105.19 112.77 2hwt n GLY 35 Ca -0.03 -0.18 -0.59 0.00 0.00 0.00 0.00 46.02 45.22 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 0.57 -1.66 1.61 0.00 -1.26 -4.75 120.64 115.15 2hwt n GLU 36 Ca 0.00 0.21 -0.53 0.00 0.00 0.00 0.00 57.16 56.83 2hwt n GLU 36 Cb 0.00 -1.79 -0.06 0.00 0.00 0.00 0.00 31.44 29.59 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2hwt n ALA 37 N 3.13 -0.18 0.00 -1.84 0.00 -1.26 -0.59 120.51 119.77 2hwt n ALA 37 Ca 0.23 0.42 0.00 0.00 0.00 0.00 0.00 53.44 54.09 2hwt n ALA 37 Cb 0.09 -2.22 0.00 0.00 0.00 0.00 0.00 19.45 17.32 2hwt n ALA 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hwt n GLY 38 N 3.60 3.04 3.73 0.00 0.00 -1.26 -5.02 105.19 109.28 2hwt n GLY 38 Ca 0.22 -0.36 -0.29 0.00 0.00 0.00 0.00 46.02 45.59 2hwt n GLY 38 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2hwt s ASN 39 N 0.58 4.18 0.23 1.61 0.01 0.24 -5.15 114.94 116.64 2hwt s ASN 39 Ca 0.00 -1.38 0.02 0.00 -0.71 0.00 0.00 52.86 50.79 2hwt s ASN 39 Cb 0.00 -0.01 -0.05 0.00 0.41 0.00 0.00 41.25 41.60 2hwt s ASN 39 CO 0.00 -0.68 0.03 0.27 -1.51 0.00 0.00 177.10 175.21 2hwt s ILE 40 N -2.75 0.80 0.15 0.60 -4.36 -1.26 -4.04 121.20 110.34 2hwt s ILE 40 Ca 0.26 -2.01 0.04 0.00 -0.26 0.00 0.00 60.65 58.69 2hwt s ILE 40 Cb 0.04 -2.39 -0.04 0.00 1.25 0.00 0.00 42.46 41.32 2hwt s ILE 40 CO 0.14 -0.25 -0.09 -1.38 0.24 0.00 0.00 174.94 173.60 2hwt s HIS 41 N -3.58 1.23 -0.01 1.37 -3.43 -1.08 -2.62 115.29 107.17 2hwt s HIS 41 Ca 0.30 -0.80 0.00 0.00 -0.80 0.00 0.00 55.06 53.77 2hwt s HIS 41 Cb 0.07 -0.64 -0.04 0.00 -1.43 0.00 0.00 32.58 30.54 2hwt s HIS 41 CO 0.09 0.03 0.06 -0.06 -2.00 0.00 0.00 174.74 172.86 2hwt s PHE 42 N -3.39 3.22 -0.10 0.38 0.08 0.83 -0.74 117.98 118.26 2hwt s PHE 42 Ca 0.17 0.17 -0.05 0.00 0.12 0.00 0.00 56.93 57.34 2hwt s PHE 42 Cb 0.03 -1.72 0.05 0.00 -0.57 0.00 0.00 43.02 40.81 2hwt s PHE 42 CO 0.00 0.53 0.22 -0.65 -0.10 0.00 0.00 175.22 175.22 2hwt s GLN 43 N -1.66 0.17 0.00 0.44 1.11 0.97 -1.89 119.66 118.80 2hwt s GLN 43 Ca 0.22 0.53 0.00 0.00 0.01 0.00 0.00 55.36 56.11 2hwt s GLN 43 Cb -0.12 -0.13 0.00 0.00 -1.01 0.00 0.00 33.01 31.75 2hwt s GLN 43 CO 0.12 -0.19 0.00 0.41 0.01 0.00 0.00 175.29 175.65 2hwt n GLY 44 N 4.42 -1.11 3.26 3.09 0.00 -1.25 -0.41 105.19 113.18 2hwt n GLY 44 Ca -0.22 -0.83 -0.27 0.00 0.00 0.00 0.00 46.02 44.70 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 -3.00 1.91 -0.08 1.61 1.13 -0.78 -3.33 117.35 114.82 2hwt s TYR 45 Ca 0.00 -0.37 0.01 0.00 -1.41 0.00 0.00 57.07 55.30 2hwt s TYR 45 Cb 0.00 -1.17 0.02 0.00 -1.10 0.00 0.00 41.96 39.71 2hwt s TYR 45 CO 0.00 0.05 -0.10 0.42 -2.51 0.00 0.00 175.55 173.42 2hwt s ILE 46 N -0.70 1.03 -0.27 -3.49 1.01 0.30 -2.62 121.20 116.45 2hwt s ILE 46 Ca 0.08 -0.38 -0.09 0.00 0.00 0.00 0.00 60.65 60.26 2hwt s ILE 46 Cb -0.09 -0.98 -0.04 0.00 0.01 0.00 0.00 42.46 41.37 2hwt s ILE 46 CO 0.01 0.34 0.14 -1.61 0.00 0.00 0.00 174.94 173.82 2hwt s GLU 47 N 0.99 3.76 0.88 2.79 2.02 -1.16 -0.06 118.70 127.92 2hwt s GLU 47 Ca -0.09 -0.43 -0.15 0.00 0.02 0.00 0.00 54.97 54.33 2hwt s GLU 47 Cb -0.15 -3.53 0.20 0.00 0.10 0.00 0.00 34.13 30.76 2hwt s GLU 47 CO -0.00 -0.21 1.19 -1.33 0.02 0.00 0.00 175.26 174.92 2hwt n MET 48 N 5.00 -1.19 0.05 1.61 2.81 -1.26 -2.01 117.12 122.14 2hwt n MET 48 Ca -0.15 -1.83 -0.13 0.00 -1.81 0.00 0.00 57.70 53.77 2hwt n MET 48 Cb 0.51 -1.23 -0.07 0.00 -0.71 0.00 0.00 33.22 31.73 2hwt n MET 48 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 2hwt h LYS 49 N 0.00 -0.55 0.00 0.03 3.64 -1.68 -3.38 116.57 114.63 2hwt h LYS 49 Ca -0.38 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 2hwt h LYS 49 Cb 1.06 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 2hwt h LYS 49 CO 0.27 -0.37 0.00 1.63 -2.27 0.00 0.00 179.45 178.71 2hwt n LYS 50 N -5.45 0.00 -1.11 1.90 5.02 -1.26 -4.93 118.16 112.34 2hwt n LYS 50 Ca -0.06 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.01 2hwt n LYS 50 Cb 0.37 0.00 0.03 0.00 -0.02 0.00 0.00 35.03 35.41 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 2.10 -3.56 1.97 0.63 -1.26 -4.89 116.66 111.65 2hwt n ARG 51 Ca 0.00 -2.09 -0.40 0.00 -0.92 0.00 0.00 57.85 54.44 2hwt n ARG 51 Cb 0.00 -1.85 -0.11 0.00 0.45 0.00 0.00 32.46 30.95 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 -2.87 5.18 1.09 5.15 2.01 -1.26 -5.08 115.64 119.85 2hwt s THR 52 Ca 0.43 -0.19 -0.18 0.00 0.31 0.00 0.00 61.69 62.05 2hwt s THR 52 Cb 0.32 -3.63 0.25 0.00 0.01 0.00 0.00 72.50 69.46 2hwt s THR 52 CO -0.05 0.04 1.25 -0.94 -0.69 0.00 0.00 174.62 174.23 2hwt s SER 53 N 1.71 1.94 0.54 3.53 1.04 -1.26 -4.83 113.70 116.37 2hwt s SER 53 Ca 0.06 0.33 0.28 0.00 0.48 0.00 0.00 55.95 57.10 2hwt s SER 53 Cb -0.17 -0.39 1.43 0.00 0.10 0.00 0.00 66.02 67.00 2hwt s SER 53 CO 0.10 -3.46 1.96 0.25 0.98 0.00 0.00 173.24 173.06 2hwt h LEU 54 N -2.14 0.00 -1.69 2.42 5.85 -2.00 0.62 115.31 118.36 2hwt h LEU 54 Ca -0.44 0.00 0.16 0.00 0.84 0.00 0.00 57.88 58.44 2hwt h LEU 54 Cb 1.25 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.23 2hwt h LEU 54 CO 0.32 0.00 0.48 0.00 -0.34 0.00 0.00 178.44 178.90 2hwt h ALA 55 N 1.66 2.24 -0.14 1.25 0.00 -1.98 0.32 119.26 122.60 2hwt h ALA 55 Ca 0.31 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 55.10 2hwt h ALA 55 Cb 1.24 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.00 2hwt h ALA 55 CO -0.00 -0.43 -0.36 0.78 0.00 0.00 0.00 179.25 179.23 2hwt h GLY 56 N 0.30 0.55 0.42 0.00 0.00 -1.19 -2.66 103.07 100.49 2hwt h GLY 56 Ca 0.35 -0.68 -0.01 0.00 0.00 0.00 0.00 47.33 46.99 2hwt h GLY 56 CO -0.09 0.61 -0.02 -0.33 0.00 0.00 0.00 176.54 176.70 2hwt h MET 57 N 0.12 0.03 -0.59 4.80 2.07 -1.36 -3.17 114.93 116.83 2hwt h MET 57 Ca -0.00 -0.02 0.16 0.00 -2.07 0.00 0.00 59.70 57.76 2hwt h MET 57 Cb 0.97 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.67 2hwt h MET 57 CO 0.08 0.63 0.41 1.57 1.07 0.00 0.00 176.91 180.68 2hwt h LYS 58 N -0.57 0.08 -0.56 1.72 2.10 -0.53 0.60 116.57 119.41 2hwt h LYS 58 Ca -0.00 -0.00 0.10 0.00 -2.00 0.00 0.00 60.65 58.74 2hwt h LYS 58 Cb 0.64 -0.02 -0.03 0.00 -0.90 0.00 0.00 32.23 31.91 2hwt h LYS 58 CO 0.01 0.05 0.38 0.87 -2.00 0.00 0.00 179.45 178.76 2hwt h LYS 59 N 0.09 0.35 0.20 0.07 1.57 -1.44 0.41 116.57 117.82 2hwt h LYS 59 Ca 0.28 -0.02 -0.33 0.00 -1.87 0.00 0.00 60.65 58.71 2hwt h LYS 59 Cb 1.00 -0.08 0.02 0.00 0.08 0.00 0.00 32.23 33.25 2hwt h LYS 59 CO -0.03 0.23 -1.55 -0.07 -0.57 0.00 0.00 179.45 177.47 2hwt h LEU 60 N 0.36 0.67 -6.08 2.94 4.07 -1.00 -3.42 115.31 112.85 2hwt h LEU 60 Ca 0.26 -0.82 -0.50 0.00 0.08 0.00 0.00 57.88 56.91 2hwt h LEU 60 Cb 0.55 -0.22 -0.33 0.00 1.08 0.00 0.00 40.66 41.74 2hwt h LEU 60 CO -0.07 1.66 -0.87 -0.63 -1.08 0.00 0.00 178.44 177.45 2hwt s ILE 61 N -2.60 0.04 -1.37 1.22 1.09 -0.71 -4.96 121.20 113.91 2hwt s ILE 61 Ca -0.11 -2.28 0.15 0.00 -1.10 0.00 0.00 60.65 57.32 2hwt s ILE 61 Cb 0.05 -0.98 0.24 0.00 -1.06 0.00 0.00 42.46 40.71 2hwt s ILE 61 CO 0.90 -0.97 1.41 -0.81 -0.10 0.00 0.00 174.94 175.37 2hwt n PRO 62 N 2.89 0.18 -1.73 2.79 -0.04 0.14 -3.08 135.00 136.14 2hwt n PRO 62 Ca 0.27 0.16 -0.31 0.00 -0.04 0.00 0.00 63.50 63.58 2hwt n PRO 62 Cb 0.50 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.50 2hwt n PRO 62 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2hwt n GLY 63 N -0.03 6.01 3.20 0.55 0.00 -1.26 -4.98 105.19 108.68 2hwt n GLY 63 Ca 0.06 -2.49 -0.09 0.00 0.00 0.00 0.00 46.02 43.51 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 -3.76 0.19 -0.31 4.61 0.00 -1.18 -4.70 121.76 116.60 2hwt s ALA 64 Ca 0.57 -0.96 -0.17 0.00 0.00 0.00 0.00 51.96 51.40 2hwt s ALA 64 Cb 0.46 0.59 -0.02 0.00 0.00 0.00 0.00 23.12 24.15 2hwt s ALA 64 CO -0.06 -0.50 0.46 -1.58 0.00 0.00 0.00 175.76 174.07 2hwt s HIS 65 N -3.93 3.22 0.23 0.00 2.46 -1.04 -4.93 115.29 111.29 2hwt s HIS 65 Ca 0.12 0.30 0.08 0.00 0.47 0.00 0.00 55.06 56.02 2hwt s HIS 65 Cb 0.06 -2.76 -0.04 0.00 -0.13 0.00 0.00 32.58 29.71 2hwt s HIS 65 CO -0.06 -0.39 0.09 -0.06 -2.47 0.00 0.00 174.74 171.84 2hwt s PHE 66 N 2.24 2.93 -0.25 3.88 0.40 -1.26 -1.05 117.98 124.87 2hwt s PHE 66 Ca 0.17 -0.14 -0.03 0.00 -0.60 0.00 0.00 56.93 56.33 2hwt s PHE 66 Cb -0.16 -1.35 0.14 0.00 0.51 0.00 0.00 43.02 42.16 2hwt s PHE 66 CO 0.11 0.55 0.42 -1.21 0.70 0.00 0.00 175.22 175.80 2hwt s GLU 67 N -3.50 0.38 -0.10 0.44 2.02 -0.67 -4.97 118.70 112.31 2hwt s GLU 67 Ca 0.31 0.68 0.15 0.00 0.02 0.00 0.00 54.97 56.13 2hwt s GLU 67 Cb -0.08 -0.20 0.22 0.00 0.10 0.00 0.00 34.13 34.17 2hwt s GLU 67 CO 0.22 -0.59 1.12 1.17 0.02 0.00 0.00 175.26 177.19 2hwt n LYS 68 N 5.38 1.67 0.00 1.61 4.81 -1.26 -3.23 118.16 127.13 2hwt n LYS 68 Ca -0.04 -2.33 0.05 0.00 -0.87 0.00 0.00 58.31 55.12 2hwt n LYS 68 Cb 0.50 -1.38 0.21 0.00 0.02 0.00 0.00 35.03 34.38 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2hwt n ARG 69 N -1.22 0.05 -2.62 1.64 0.63 -1.26 -4.83 116.66 109.04 2hwt n ARG 69 Ca 0.12 0.29 -0.10 0.00 -0.92 0.00 0.00 57.85 57.24 2hwt n ARG 69 Cb 0.55 -1.50 0.02 0.00 0.45 0.00 0.00 32.46 31.98 2hwt n ARG 69 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 2hwt n ARG 70 N -1.43 -2.31 -0.06 -0.14 0.63 -1.26 -4.91 116.66 107.18 2hwt n ARG 70 Ca 0.03 0.42 0.06 0.00 -0.92 0.00 0.00 57.85 57.44 2hwt n ARG 70 Cb 0.10 -4.26 0.26 0.00 0.45 0.00 0.00 32.46 29.01 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2hwt n GLY 71 N -1.11 -0.28 1.15 5.14 0.00 -1.26 -3.89 105.19 104.94 2hwt n GLY 71 Ca -0.05 -0.22 -0.06 0.00 0.00 0.00 0.00 46.02 45.69 2hwt n GLY 71 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2hwt n THR 72 N -0.12 0.00 -1.60 2.61 -1.04 -1.26 -5.08 114.28 107.79 2hwt n THR 72 Ca 0.10 -0.11 -0.49 0.00 -2.04 0.00 0.00 64.05 61.52 2hwt n THR 72 Cb 0.17 0.52 -0.04 0.00 -1.82 0.00 0.00 70.33 69.15 2hwt n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2hwt n GLN 73 N -0.17 1.39 0.00 -2.82 10.64 -1.25 -0.46 117.38 124.71 2hwt n GLN 73 Ca -0.25 0.50 0.00 0.00 -1.83 0.00 0.00 57.00 55.42 2hwt n GLN 73 Cb 0.68 -2.08 0.00 0.00 -0.86 0.00 0.00 30.24 27.99 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 2hwt n GLY 74 N 2.28 2.10 0.32 2.61 0.00 -1.26 -4.51 105.19 106.74 2hwt n GLY 74 Ca 0.15 -0.28 0.16 0.00 0.00 0.00 0.00 46.02 46.05 2hwt n GLY 74 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2hwt h GLU 75 N 0.00 0.00 0.00 1.61 5.08 -1.98 0.23 114.58 119.52 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2hwt h GLU 75 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2hwt h GLU 75 CO 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.01 2hwt n ALA 76 N -2.39 2.04 1.15 3.43 0.00 0.39 0.22 120.51 125.35 2hwt n ALA 76 Ca 0.01 -0.09 0.13 0.00 0.00 0.00 0.00 53.44 53.49 2hwt n ALA 76 Cb 0.27 -1.31 0.46 0.00 0.00 0.00 0.00 19.45 18.87 2hwt n ALA 76 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2hwt n ARG 77 N -1.25 0.29 0.00 0.00 0.63 0.81 -3.64 116.66 113.51 2hwt n ARG 77 Ca 0.10 -0.12 0.00 0.00 -0.92 0.00 0.00 57.85 56.91 2hwt n ARG 77 Cb 0.14 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.55 2hwt n ARG 77 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 2hwt n ALA 78 N -1.25 2.50 0.88 5.13 0.00 -0.95 -4.83 120.51 122.00 2hwt n ALA 78 Ca 0.09 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.63 2hwt n ALA 78 Cb 0.32 0.00 0.49 0.00 0.00 0.00 0.00 19.45 20.26 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 -2.19 0.00 -0.32 0.00 9.36 0.13 -3.48 117.16 120.67 2hwt n TYR 79 Ca 0.00 0.00 0.30 0.00 3.32 0.00 0.00 57.90 61.52 2hwt n TYR 79 Cb 0.00 -0.36 0.66 0.00 -0.63 0.00 0.00 39.34 39.01 2hwt n TYR 79 CO 0.00 0.00 0.00 1.03 0.22 0.00 0.00 176.86 178.11 2hwt h SER 80 N 0.00 0.17 -2.78 2.98 0.87 -1.63 -3.39 113.55 109.78 2hwt h SER 80 Ca 0.00 0.03 -0.65 0.00 -1.23 0.00 0.00 61.79 59.95 2hwt h SER 80 Cb 0.24 0.01 -0.06 0.00 -0.44 0.00 0.00 62.40 62.15 2hwt h SER 80 CO 0.00 0.02 -0.39 -0.04 -0.53 0.00 0.00 176.83 175.89 2hwt s MET 81 N -5.15 3.59 -0.17 2.24 -1.94 -1.23 -4.60 119.30 112.04 2hwt s MET 81 Ca -0.06 0.02 -0.22 0.00 -1.71 0.00 0.00 55.69 53.72 2hwt s MET 81 Cb 0.24 -3.18 -0.02 0.00 2.01 0.00 0.00 34.83 33.87 2hwt s MET 81 CO 0.80 0.74 0.68 0.15 -0.01 0.00 0.00 175.02 177.38 2hwt s LYS 82 N -1.15 4.26 0.27 2.03 1.02 -1.26 -4.95 119.74 119.97 2hwt s LYS 82 Ca 0.19 0.73 -0.02 0.00 0.02 0.00 0.00 55.97 56.89 2hwt s LYS 82 Cb -0.13 -3.56 0.37 0.00 -0.52 0.00 0.00 37.83 33.99 2hwt s LYS 82 CO 0.08 -0.21 1.83 0.93 -0.92 0.00 0.00 175.35 177.06 2hwt h GLU 83 N 7.33 0.89 -0.06 1.68 5.08 -1.97 -0.30 114.58 127.23 2hwt h GLU 83 Ca -0.32 -0.17 0.02 0.00 -1.00 0.00 0.00 59.36 57.88 2hwt h GLU 83 Cb 1.15 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.26 2hwt h GLU 83 CO 0.78 0.77 0.12 0.22 -1.00 0.00 0.00 179.01 179.90 2hwt h ASP 84 N 0.86 0.00 -0.11 1.42 1.82 -2.01 0.05 116.42 118.45 2hwt h ASP 84 Ca 0.19 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.83 2hwt h ASP 84 Cb 0.26 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.27 2hwt h ASP 84 CO -0.01 0.00 0.00 0.35 -1.61 0.00 0.00 179.24 177.97 2hwt n THR 85 N -3.45 0.80 -1.70 2.25 -2.24 -0.70 -4.96 114.28 104.28 2hwt n THR 85 Ca -0.01 -0.90 -0.54 0.00 -2.27 0.00 0.00 64.05 60.33 2hwt n THR 85 Cb 0.20 0.62 -0.06 0.00 -2.10 0.00 0.00 70.33 68.99 2hwt n THR 85 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 2hwt n ARG 86 N -0.02 1.52 0.07 -0.78 3.00 0.00 -0.08 116.66 120.37 2hwt n ARG 86 Ca 0.04 0.56 0.00 0.00 -0.00 0.00 0.00 57.85 58.45 2hwt n ARG 86 Cb 0.28 -2.30 0.00 0.00 0.00 0.00 0.00 32.46 30.44 2hwt n ARG 86 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 2hwt n LEU 87 N 5.66 0.88 -4.39 6.15 4.77 -0.94 -4.77 117.00 124.37 2hwt n LEU 87 Ca 0.25 0.21 -0.21 0.00 -0.03 0.00 0.00 56.01 56.23 2hwt n LEU 87 Cb 0.19 -0.20 -0.09 0.00 -2.33 0.00 0.00 43.42 40.99 2hwt n LEU 87 CO 0.77 -0.77 -0.21 -0.70 -1.33 0.00 0.00 177.39 175.16 2hwt s GLU 88 N -2.00 1.68 0.48 3.23 2.56 0.93 -5.00 118.70 120.58 2hwt s GLU 88 Ca 0.00 -1.97 0.00 0.00 0.00 0.00 0.00 54.97 53.00 2hwt s GLU 88 Cb 0.00 -0.31 0.00 0.00 2.00 0.00 0.00 34.13 35.82 2hwt s GLU 88 CO 0.00 -0.43 0.00 0.41 -0.56 0.00 0.00 175.26 174.68 2hwt n GLY 89 N -0.67 -1.89 3.67 -1.50 0.00 -1.26 -3.29 105.19 100.25 2hwt n GLY 89 Ca -0.01 -1.76 -0.29 0.00 0.00 0.00 0.00 46.02 43.97 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 0.24 -0.02 1.61 0.04 -1.26 -5.04 135.00 130.58 2hwt s PRO 90 Ca 0.00 0.47 0.00 0.00 0.04 0.00 0.00 61.00 61.51 2hwt s PRO 90 Cb 0.00 -1.72 0.02 0.00 0.04 0.00 0.00 34.50 32.84 2hwt s PRO 90 CO 0.00 -2.85 0.02 -1.58 0.04 0.00 0.00 177.00 172.63 2hwt s TRP 91 N -2.96 0.09 -0.05 0.56 0.51 -1.07 -5.02 118.94 111.00 2hwt s TRP 91 Ca 0.66 0.07 0.06 0.00 -2.12 0.00 0.00 56.10 54.77 2hwt s TRP 91 Cb -0.19 -0.23 -0.02 0.00 -0.81 0.00 0.00 33.47 32.23 2hwt s TRP 91 CO 0.58 -0.08 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.51 2hwt s GLU 92 N 0.82 2.42 0.09 4.98 2.02 -1.26 -2.53 118.70 125.25 2hwt s GLU 92 Ca -0.07 -0.86 -0.02 0.00 0.02 0.00 0.00 54.97 54.04 2hwt s GLU 92 Cb -0.10 -2.19 -0.03 0.00 0.10 0.00 0.00 34.13 31.90 2hwt s GLU 92 CO -0.02 0.49 0.05 0.71 0.02 0.00 0.00 175.26 176.51 2hwt s TYR 93 N -0.42 0.61 0.00 1.61 2.02 0.80 -5.01 117.35 116.96 2hwt s TYR 93 Ca 0.04 -1.07 0.00 0.00 -0.37 0.00 0.00 57.07 55.68 2hwt s TYR 93 Cb -0.12 -0.37 0.00 0.00 -0.40 0.00 0.00 41.96 41.07 2hwt s TYR 93 CO 0.01 -0.48 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.01 -0.19 0.00 0.71 0.00 -1.26 -1.02 105.19 103.41 2hwt n GLY 94 Ca -0.10 -1.35 0.02 0.00 0.00 0.00 0.00 46.02 44.59 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11