#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 1.68 0.37 0.00 0.52 -1.26 -5.14 118.95 115.12 2hwt s ARG 3 Ca 0.00 -1.58 -0.05 0.00 -0.52 0.00 0.00 55.73 53.58 2hwt s ARG 3 Cb 0.00 -1.87 -0.05 0.00 0.52 0.00 0.00 34.95 33.55 2hwt s ARG 3 CO 0.00 0.38 0.65 -0.65 0.02 0.00 0.00 175.30 175.70 2hwt s GLN 4 N -3.04 3.61 0.16 3.54 1.11 -1.26 -5.09 119.66 118.69 2hwt s GLN 4 Ca 0.25 0.09 0.06 0.00 0.01 0.00 0.00 55.36 55.77 2hwt s GLN 4 Cb -0.07 -2.53 -0.04 0.00 -1.01 0.00 0.00 33.01 29.36 2hwt s GLN 4 CO 0.13 0.05 -0.13 0.14 0.01 0.00 0.00 175.29 175.49 2hwt s VAL 5 N -2.34 1.41 0.31 1.09 -7.23 -1.26 -5.13 120.40 107.24 2hwt s VAL 5 Ca 0.46 -2.01 -0.13 0.00 -1.81 0.00 0.00 61.98 58.48 2hwt s VAL 5 Cb -0.10 -1.82 -0.08 0.00 0.56 0.00 0.00 36.38 34.93 2hwt s VAL 5 CO 0.35 -0.60 0.69 -0.63 -0.31 0.00 0.00 175.10 174.61 2hwt s ILE 6 N -2.85 4.75 0.61 -0.62 1.09 -1.26 -5.07 121.20 117.85 2hwt s ILE 6 Ca 0.16 0.80 -0.13 0.00 -1.10 0.00 0.00 60.65 60.38 2hwt s ILE 6 Cb -0.01 -3.62 -0.04 0.00 -1.06 0.00 0.00 42.46 37.73 2hwt s ILE 6 CO 0.03 -0.19 1.03 0.00 -0.10 0.00 0.00 174.94 175.72 2hwt s TRP 8 N -2.87 3.14 -0.31 0.00 0.52 0.85 -3.80 118.94 116.48 2hwt s TRP 8 Ca 0.58 -0.88 -0.13 0.00 0.02 0.00 0.00 56.10 55.70 2hwt s TRP 8 Cb -0.12 -2.26 -0.03 0.00 -1.15 0.00 0.00 33.47 29.90 2hwt s TRP 8 CO 0.45 -0.54 0.25 0.00 0.02 0.00 0.00 176.95 177.13 2hwt s PHE 10 N 1.81 1.02 -0.04 0.00 -0.71 -1.26 -1.24 117.98 117.56 2hwt s PHE 10 Ca 0.08 -1.09 0.02 0.00 -1.04 0.00 0.00 56.93 54.90 2hwt s PHE 10 Cb -0.16 -0.58 0.01 0.00 -1.21 0.00 0.00 43.02 41.07 2hwt s PHE 10 CO 0.11 -0.33 -0.08 0.99 -1.34 0.00 0.00 175.22 174.57 2hwt s THR 11 N -3.81 0.80 -0.23 -4.49 2.01 -0.27 -3.93 115.64 105.73 2hwt s THR 11 Ca 0.22 -0.32 -0.03 0.00 0.31 0.00 0.00 61.69 61.88 2hwt s THR 11 Cb 0.07 -0.75 0.01 0.00 0.01 0.00 0.00 72.50 71.83 2hwt s THR 11 CO 0.01 0.27 -0.06 -0.22 -0.69 0.00 0.00 174.62 173.94 2hwt s LEU 12 N 0.57 2.95 -0.19 4.42 2.96 0.11 -3.01 118.68 126.51 2hwt s LEU 12 Ca -0.10 -0.60 -0.08 0.00 -0.22 0.00 0.00 54.13 53.14 2hwt s LEU 12 Cb -0.13 -1.69 -0.04 0.00 0.50 0.00 0.00 46.19 44.83 2hwt s LEU 12 CO 0.01 -0.06 0.07 0.20 -1.32 0.00 0.00 176.35 175.25 2hwt s ASN 13 N 1.41 5.70 -0.95 3.68 0.01 -1.26 -0.03 114.94 123.49 2hwt s ASN 13 Ca 0.04 0.10 -0.10 0.00 -0.71 0.00 0.00 52.86 52.19 2hwt s ASN 13 Cb -0.15 -1.98 -0.01 0.00 0.41 0.00 0.00 41.25 39.52 2hwt s ASN 13 CO -0.05 0.17 0.73 -3.20 -1.51 0.00 0.00 177.10 173.24 2hwt n ASN 14 N 3.55 -5.94 -4.22 -1.22 5.15 -1.04 -4.96 115.26 106.58 2hwt n ASN 14 Ca -0.16 -0.74 -0.29 0.00 -0.60 0.00 0.00 54.58 52.78 2hwt n ASN 14 Cb 0.52 -3.54 0.21 0.00 -0.53 0.00 0.00 39.78 36.45 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 -4.86 -0.50 0.00 1.20 0.04 -1.26 -5.00 135.00 124.63 2hwt s PRO 15 Ca 0.23 0.19 0.02 0.00 0.04 0.00 0.00 61.00 61.48 2hwt s PRO 15 Cb -0.08 -1.66 0.00 0.00 0.04 0.00 0.00 34.50 32.81 2hwt s PRO 15 CO 0.84 -3.28 0.39 -0.11 0.04 0.00 0.00 177.00 174.87 2hwt n LEU 16 N -4.50 0.78 -3.63 -3.56 0.00 -1.26 -5.06 117.00 99.76 2hwt n LEU 16 Ca 0.09 -0.80 -0.02 0.00 0.00 0.00 0.00 56.01 55.28 2hwt n LEU 16 Cb 0.58 0.00 -0.02 0.00 0.00 0.00 0.00 43.42 43.99 2hwt n LEU 16 CO 0.51 0.18 1.17 -0.44 0.00 0.00 0.00 177.39 178.81 2hwt s SER 17 N -0.61 -0.02 0.68 1.96 0.01 -1.26 -5.17 113.70 109.29 2hwt s SER 17 Ca 0.02 -0.00 -0.14 0.00 1.31 0.00 0.00 55.95 57.14 2hwt s SER 17 Cb 0.02 0.02 0.01 0.00 0.21 0.00 0.00 66.02 66.28 2hwt s SER 17 CO 0.06 -0.04 1.11 -2.16 0.41 0.00 0.00 173.24 172.62 2hwt s PRO 18 N -2.06 2.72 0.76 12.44 0.04 -1.26 -5.04 135.00 142.59 2hwt s PRO 18 Ca 0.12 1.36 -0.11 0.00 0.04 0.00 0.00 61.00 62.40 2hwt s PRO 18 Cb -0.00 -1.94 0.05 0.00 0.04 0.00 0.00 34.50 32.65 2hwt s PRO 18 CO -0.03 -1.30 1.13 -0.51 0.04 0.00 0.00 177.00 176.33 2hwt s LEU 19 N -5.02 2.70 0.05 -3.56 1.43 -1.26 -5.10 118.68 107.92 2hwt s LEU 19 Ca 0.66 0.89 -0.12 0.00 -1.03 0.00 0.00 54.13 54.53 2hwt s LEU 19 Cb -0.20 -3.52 0.01 0.00 0.03 0.00 0.00 46.19 42.52 2hwt s LEU 19 CO 0.44 -1.65 0.27 -0.94 0.23 0.00 0.00 176.35 174.70 2hwt s SER 20 N -4.48 -0.07 0.94 2.29 1.04 -1.26 -5.16 113.70 107.00 2hwt s SER 20 Ca 0.60 -0.28 -0.12 0.00 0.48 0.00 0.00 55.95 56.63 2hwt s SER 20 Cb -0.11 0.35 0.07 0.00 0.10 0.00 0.00 66.02 66.43 2hwt s SER 20 CO 0.50 -0.62 0.64 -0.11 0.98 0.00 0.00 173.24 174.63 2hwt n LEU 21 N 0.50 0.92 -4.09 2.42 7.94 -1.26 -5.02 117.00 118.41 2hwt n LEU 21 Ca -0.18 0.36 -0.26 0.00 -1.11 0.00 0.00 56.01 54.82 2hwt n LEU 21 Cb 0.60 -1.29 -0.16 0.00 0.53 0.00 0.00 43.42 43.09 2hwt n LEU 21 CO 0.21 -3.16 -0.49 -2.28 -1.11 0.00 0.00 177.39 170.55 2hwt s HIS 22 N -2.47 1.72 0.61 1.96 5.65 -1.26 -5.00 115.29 116.50 2hwt s HIS 22 Ca 0.60 -0.62 0.31 0.00 0.25 0.00 0.00 55.06 55.60 2hwt s HIS 22 Cb -0.22 -1.21 1.73 0.00 -1.18 0.00 0.00 32.58 31.71 2hwt s HIS 22 CO 0.64 -0.27 2.08 -0.44 -0.65 0.00 0.00 174.74 176.10 2hwt h ASP 23 N 6.73 0.00 0.17 9.88 3.32 -2.02 -1.25 116.42 133.26 2hwt h ASP 23 Ca -0.29 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.46 2hwt h ASP 23 Cb 1.19 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.76 2hwt h ASP 23 CO 0.47 0.00 -1.47 -1.28 -1.72 0.00 0.00 179.24 175.25 2hwt h SER 24 N 0.00 0.57 -3.16 6.45 0.87 -2.00 -3.47 113.55 112.81 2hwt h SER 24 Ca 0.07 -0.91 -0.32 0.00 -1.23 0.00 0.00 61.79 59.40 2hwt h SER 24 Cb 0.52 -0.19 0.14 0.00 -0.44 0.00 0.00 62.40 62.44 2hwt h SER 24 CO -0.00 1.67 0.20 1.15 -0.53 0.00 0.00 176.83 179.32 2hwt n MET 25 N -3.80 -1.84 0.00 2.24 0.00 -0.47 -2.14 117.12 111.11 2hwt n MET 25 Ca -0.22 -1.45 0.00 0.00 0.00 0.00 0.00 57.70 56.03 2hwt n MET 25 Cb 0.99 -1.15 0.00 0.00 0.00 0.00 0.00 33.22 33.06 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 -3.62 0.89 -4.49 3.17 5.02 -0.72 -4.64 118.16 113.76 2hwt n LYS 26 Ca 0.12 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.20 2hwt n LYS 26 Cb 0.45 -0.74 -0.14 0.00 -0.02 0.00 0.00 35.03 34.58 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 -1.47 1.27 -0.06 2.13 5.04 -1.17 -0.30 117.35 122.79 2hwt s TYR 27 Ca 0.00 -0.30 0.01 0.00 -2.44 0.00 0.00 57.07 54.33 2hwt s TYR 27 Cb 0.00 -0.78 0.02 0.00 0.35 0.00 0.00 41.96 41.55 2hwt s TYR 27 CO 0.00 0.02 -0.06 -1.17 -1.34 0.00 0.00 175.55 173.00 2hwt s LEU 28 N -0.80 1.27 -0.04 6.97 2.96 -0.58 -2.40 118.68 126.07 2hwt s LEU 28 Ca 0.04 -0.18 -0.01 0.00 -0.22 0.00 0.00 54.13 53.75 2hwt s LEU 28 Cb -0.07 -0.58 0.03 0.00 0.50 0.00 0.00 46.19 46.07 2hwt s LEU 28 CO 0.01 -0.06 0.05 -0.69 -1.32 0.00 0.00 176.35 174.34 2hwt s VAL 29 N 1.12 -0.10 0.02 1.68 1.01 0.29 -0.31 120.40 124.11 2hwt s VAL 29 Ca -0.07 0.36 -0.15 0.00 0.00 0.00 0.00 61.98 62.12 2hwt s VAL 29 Cb -0.14 -0.13 0.02 0.00 0.00 0.00 0.00 36.38 36.13 2hwt s VAL 29 CO -0.01 0.15 0.33 -0.72 0.00 0.00 0.00 175.10 174.85 2hwt s TYR 30 N 1.83 -0.16 0.04 5.22 1.13 -1.15 -0.27 117.35 124.00 2hwt s TYR 30 Ca 0.01 0.13 -0.04 0.00 -1.41 0.00 0.00 57.07 55.76 2hwt s TYR 30 Cb -0.12 0.12 -0.02 0.00 -1.10 0.00 0.00 41.96 40.83 2hwt s TYR 30 CO -0.03 -0.47 0.05 1.14 -2.51 0.00 0.00 175.55 173.72 2hwt s GLN 31 N -2.07 0.56 -0.04 -3.49 1.03 0.12 -2.89 119.66 112.88 2hwt s GLN 31 Ca -0.08 -0.86 -0.12 0.00 0.04 0.00 0.00 55.36 54.33 2hwt s GLN 31 Cb -0.02 0.21 -0.05 0.00 0.03 0.00 0.00 33.01 33.18 2hwt s GLN 31 CO -0.00 -0.13 0.32 0.99 -2.54 0.00 0.00 175.29 173.93 2hwt s THR 32 N -2.84 5.20 0.07 3.63 2.01 -1.14 -1.90 115.64 120.67 2hwt s THR 32 Ca -0.03 0.62 0.02 0.00 0.31 0.00 0.00 61.69 62.62 2hwt s THR 32 Cb 0.00 -3.60 -0.03 0.00 0.01 0.00 0.00 72.50 68.87 2hwt s THR 32 CO -0.06 0.59 -0.08 -1.61 -0.69 0.00 0.00 174.62 172.77 2hwt s GLU 33 N -1.03 0.70 -0.13 4.92 2.02 -0.95 -0.07 118.70 124.15 2hwt s GLU 33 Ca 0.21 -1.03 -0.09 0.00 0.02 0.00 0.00 54.97 54.08 2hwt s GLU 33 Cb -0.15 -0.34 -0.04 0.00 0.10 0.00 0.00 34.13 33.70 2hwt s GLU 33 CO 0.10 0.04 0.18 -1.14 0.02 0.00 0.00 175.26 174.46 2hwt s GLN 34 N -2.53 3.73 0.00 1.61 -0.44 -0.35 -2.58 119.66 119.10 2hwt s GLN 34 Ca 0.00 -0.07 0.00 0.00 -2.50 0.00 0.00 55.36 52.79 2hwt s GLN 34 Cb -0.04 -3.27 0.00 0.00 -1.64 0.00 0.00 33.01 28.07 2hwt s GLN 34 CO -0.01 0.62 0.00 0.41 0.50 0.00 0.00 175.29 176.80 2hwt n GLY 35 N 2.43 -0.08 3.09 2.59 0.00 -1.25 -4.86 105.19 107.10 2hwt n GLY 35 Ca -0.18 -1.20 -0.19 0.00 0.00 0.00 0.00 46.02 44.45 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 -0.82 -1.02 -1.13 1.61 0.28 -1.26 -4.47 120.64 113.84 2hwt n GLU 36 Ca 0.00 0.99 0.15 0.00 -0.16 0.00 0.00 57.16 58.14 2hwt n GLU 36 Cb 0.00 -1.35 -0.05 0.00 1.43 0.00 0.00 31.44 31.47 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 0.48 -2.94 -0.00 -1.84 0.00 -1.26 -3.95 120.51 111.00 2hwt n ALA 37 Ca -0.04 0.52 0.23 0.00 0.00 0.00 0.00 53.44 54.14 2hwt n ALA 37 Cb 0.54 -1.11 0.72 0.00 0.00 0.00 0.00 19.45 19.60 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 -1.08 0.00 -1.22 0.00 0.00 -2.04 -3.42 103.07 95.31 2hwt h GLY 38 Ca -0.05 0.00 -0.46 0.00 0.00 0.00 0.00 47.33 46.81 2hwt h GLY 38 CO 0.03 0.00 -0.06 0.70 0.00 0.00 0.00 176.54 177.21 2hwt n ASN 39 N -3.91 -1.27 -4.56 0.19 3.02 -1.25 -4.87 115.26 102.60 2hwt n ASN 39 Ca 0.11 0.01 -0.26 0.00 -0.03 0.00 0.00 54.58 54.41 2hwt n ASN 39 Cb 0.74 -1.29 -0.11 0.00 -0.61 0.00 0.00 39.78 38.52 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 -2.45 2.06 0.05 2.41 -4.36 -1.26 -3.97 121.20 113.67 2hwt s ILE 40 Ca 0.67 -2.11 0.05 0.00 -0.26 0.00 0.00 60.65 59.00 2hwt s ILE 40 Cb -0.24 -2.77 -0.02 0.00 1.25 0.00 0.00 42.46 40.68 2hwt s ILE 40 CO 0.64 -0.13 -0.15 -1.38 0.24 0.00 0.00 174.94 174.16 2hwt s HIS 41 N -2.71 1.33 -0.19 1.37 -3.43 -1.07 -2.49 115.29 108.11 2hwt s HIS 41 Ca 0.33 -0.39 -0.09 0.00 -0.80 0.00 0.00 55.06 54.12 2hwt s HIS 41 Cb 0.06 -0.77 -0.05 0.00 -1.43 0.00 0.00 32.58 30.39 2hwt s HIS 41 CO 0.17 0.06 0.10 -0.06 -2.00 0.00 0.00 174.74 173.00 2hwt s PHE 42 N -0.97 3.34 -0.03 0.38 0.40 0.95 -2.25 117.98 119.80 2hwt s PHE 42 Ca 0.02 0.22 -0.08 0.00 -0.60 0.00 0.00 56.93 56.48 2hwt s PHE 42 Cb -0.09 -2.11 0.01 0.00 0.51 0.00 0.00 43.02 41.35 2hwt s PHE 42 CO 0.02 0.25 0.19 -1.14 0.70 0.00 0.00 175.22 175.24 2hwt s GLN 43 N 0.28 0.43 0.00 0.44 0.74 -0.80 0.06 119.66 120.82 2hwt s GLN 43 Ca 0.06 -0.14 0.00 0.00 0.05 0.00 0.00 55.36 55.33 2hwt s GLN 43 Cb -0.12 0.19 0.00 0.00 1.10 0.00 0.00 33.01 34.18 2hwt s GLN 43 CO -0.01 -0.10 0.00 0.41 -0.55 0.00 0.00 175.29 175.05 2hwt n GLY 44 N 1.93 -0.61 3.30 2.59 0.00 -1.25 0.15 105.19 111.30 2hwt n GLY 44 Ca -0.19 -0.63 -0.28 0.00 0.00 0.00 0.00 46.02 44.92 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 -3.45 2.10 -0.03 1.61 1.51 0.63 -4.07 117.35 115.65 2hwt s TYR 45 Ca 0.00 -0.40 -0.00 0.00 -1.01 0.00 0.00 57.07 55.66 2hwt s TYR 45 Cb 0.00 -1.26 0.03 0.00 -0.11 0.00 0.00 41.96 40.61 2hwt s TYR 45 CO 0.00 0.10 0.03 0.42 -1.11 0.00 0.00 175.55 174.98 2hwt s ILE 46 N -0.77 0.02 -0.25 2.71 1.01 -0.94 -0.55 121.20 122.42 2hwt s ILE 46 Ca 0.10 0.23 -0.05 0.00 0.00 0.00 0.00 60.65 60.93 2hwt s ILE 46 Cb -0.09 -0.18 0.00 0.00 0.01 0.00 0.00 42.46 42.20 2hwt s ILE 46 CO 0.02 0.14 0.01 -1.61 0.00 0.00 0.00 174.94 173.49 2hwt s GLU 47 N 1.39 3.21 0.95 2.79 2.02 -1.01 -0.10 118.70 127.95 2hwt s GLU 47 Ca -0.05 -0.75 -0.16 0.00 0.02 0.00 0.00 54.97 54.02 2hwt s GLU 47 Cb -0.13 -3.16 0.22 0.00 0.10 0.00 0.00 34.13 31.16 2hwt s GLU 47 CO -0.03 -0.32 1.29 -1.33 0.02 0.00 0.00 175.26 174.89 2hwt n MET 48 N 4.81 -1.29 0.28 1.61 2.81 -1.26 -1.76 117.12 122.32 2hwt n MET 48 Ca -0.16 -1.99 -0.15 0.00 -1.81 0.00 0.00 57.70 53.58 2hwt n MET 48 Cb 0.49 -1.33 -0.08 0.00 -0.71 0.00 0.00 33.22 31.59 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 -0.84 0.00 0.03 3.64 -1.69 -3.39 116.57 114.31 2hwt h LYS 49 Ca -0.42 0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 2hwt h LYS 49 Cb 1.15 0.19 0.00 0.00 -0.41 0.00 0.00 32.23 33.16 2hwt h LYS 49 CO 0.29 -0.56 0.00 1.63 -2.27 0.00 0.00 179.45 178.54 2hwt n LYS 50 N -4.88 0.00 -1.78 1.90 5.02 -1.26 -4.96 118.16 112.20 2hwt n LYS 50 Ca -0.11 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 55.83 2hwt n LYS 50 Cb 0.38 0.00 -0.03 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 -1.09 3.93 -4.08 1.97 3.00 -1.26 -4.88 116.66 114.25 2hwt n ARG 51 Ca 0.00 -3.00 -0.32 0.00 -0.00 0.00 0.00 57.85 54.53 2hwt n ARG 51 Cb 0.00 -2.51 -0.16 0.00 0.00 0.00 0.00 32.46 29.79 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.63 178.62 2hwt s THR 52 N -1.01 2.01 1.08 5.15 2.01 -1.26 -5.12 115.64 118.51 2hwt s THR 52 Ca 0.57 -1.19 -0.18 0.00 0.31 0.00 0.00 61.69 61.20 2hwt s THR 52 Cb 0.23 -1.97 0.25 0.00 0.01 0.00 0.00 72.50 71.03 2hwt s THR 52 CO -0.12 0.28 1.27 -0.94 -0.69 0.00 0.00 174.62 174.42 2hwt s SER 53 N 1.25 2.04 0.54 3.53 1.04 -1.26 -4.82 113.70 116.01 2hwt s SER 53 Ca -0.01 0.27 0.29 0.00 0.48 0.00 0.00 55.95 56.99 2hwt s SER 53 Cb -0.16 -0.28 1.46 0.00 0.10 0.00 0.00 66.02 67.14 2hwt s SER 53 CO -0.09 -3.40 1.93 0.25 0.98 0.00 0.00 173.24 172.90 2hwt h LEU 54 N -2.10 0.00 -1.71 2.42 5.85 -2.00 0.12 115.31 117.89 2hwt h LEU 54 Ca -0.43 0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.44 2hwt h LEU 54 Cb 1.24 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 0.48 0.00 -0.34 0.00 0.00 178.44 178.88 2hwt h ALA 55 N 1.61 2.25 -0.16 1.25 0.00 -1.98 0.26 119.26 122.48 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 1.45 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.21 2hwt h ALA 55 CO -0.00 -0.44 -0.13 0.78 0.00 0.00 0.00 179.25 179.45 2hwt h GLY 56 N 0.28 0.41 0.71 0.00 0.00 -1.06 -2.15 103.07 101.26 2hwt h GLY 56 Ca 0.34 -0.41 -0.08 0.00 0.00 0.00 0.00 47.33 47.18 2hwt h GLY 56 CO -0.08 0.37 -0.26 -0.33 0.00 0.00 0.00 176.54 176.24 2hwt h MET 57 N 0.03 0.35 -0.15 4.80 2.07 -1.40 -3.13 114.93 117.50 2hwt h MET 57 Ca 0.03 -0.24 0.04 0.00 -2.07 0.00 0.00 59.70 57.46 2hwt h MET 57 Cb 0.65 0.04 -0.01 0.00 -1.87 0.00 0.00 31.60 30.41 2hwt h MET 57 CO 0.03 0.86 0.11 -0.22 1.07 0.00 0.00 176.91 178.76 2hwt h LYS 58 N -0.10 0.00 -0.28 1.72 3.64 -0.61 -0.72 116.57 120.21 2hwt h LYS 58 Ca -0.00 0.00 0.02 0.00 -1.27 0.00 0.00 60.65 59.40 2hwt h LYS 58 Cb 0.87 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.67 2hwt h LYS 58 CO 0.06 0.00 0.19 0.87 -2.27 0.00 0.00 179.45 178.30 2hwt h LYS 59 N 0.00 0.30 0.20 1.90 1.79 -1.32 0.34 116.57 119.78 2hwt h LYS 59 Ca 0.07 -0.02 -0.32 0.00 -2.18 0.00 0.00 60.65 58.20 2hwt h LYS 59 Cb 0.29 -0.07 0.02 0.00 -1.58 0.00 0.00 32.23 30.90 2hwt h LYS 59 CO -0.00 0.20 -1.50 -0.07 -1.08 0.00 0.00 179.45 177.00 2hwt h LEU 60 N 0.31 0.67 -6.25 2.94 4.07 -1.23 -3.41 115.31 112.41 2hwt h LEU 60 Ca 0.11 -0.78 -0.58 0.00 0.08 0.00 0.00 57.88 56.71 2hwt h LEU 60 Cb 0.08 -0.22 -0.39 0.00 1.08 0.00 0.00 40.66 41.21 2hwt h LEU 60 CO -0.02 1.63 -0.99 -0.38 -1.08 0.00 0.00 178.44 177.60 2hwt n ILE 61 N -3.62 -0.64 -2.06 1.22 -0.00 -0.87 -5.08 119.36 108.31 2hwt n ILE 61 Ca -0.17 -3.85 -0.40 0.00 -0.00 0.00 0.00 62.75 58.33 2hwt n ILE 61 Cb 1.08 -1.83 -0.03 0.00 -0.00 0.00 0.00 39.64 38.86 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 -0.68 2.88 0.00 0.38 0.04 0.12 -4.04 135.00 133.69 2hwt s PRO 62 Ca 0.34 0.83 0.00 0.00 0.04 0.00 0.00 61.00 62.21 2hwt s PRO 62 Cb 0.09 -4.31 0.00 0.00 0.04 0.00 0.00 34.50 30.32 2hwt s PRO 62 CO -0.15 -2.42 0.00 0.41 0.04 0.00 0.00 177.00 174.87 2hwt n GLY 63 N 5.58 0.30 3.72 0.56 0.00 -1.26 -5.11 105.19 108.99 2hwt n GLY 63 Ca 0.21 -0.42 -0.09 0.00 0.00 0.00 0.00 46.02 45.72 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 0.00 -0.61 -0.37 4.61 0.00 -1.26 -4.90 121.76 119.22 2hwt s ALA 64 Ca 0.00 -0.70 -0.18 0.00 0.00 0.00 0.00 51.96 51.08 2hwt s ALA 64 Cb 0.00 0.92 0.00 0.00 0.00 0.00 0.00 23.12 24.05 2hwt s ALA 64 CO 0.00 -0.94 0.50 -1.58 0.00 0.00 0.00 175.76 173.74 2hwt s HIS 65 N -3.59 3.17 0.24 0.00 2.46 -1.16 -4.98 115.29 111.42 2hwt s HIS 65 Ca 0.18 0.02 0.09 0.00 0.47 0.00 0.00 55.06 55.82 2hwt s HIS 65 Cb -0.03 -2.95 -0.04 0.00 -0.13 0.00 0.00 32.58 29.43 2hwt s HIS 65 CO 0.10 -0.60 -0.02 -0.06 -2.47 0.00 0.00 174.74 171.69 2hwt s PHE 66 N 2.36 2.70 -0.20 3.88 0.40 -1.26 -1.11 117.98 124.75 2hwt s PHE 66 Ca 0.17 -0.21 -0.04 0.00 -0.60 0.00 0.00 56.93 56.25 2hwt s PHE 66 Cb -0.16 -1.23 0.10 0.00 0.51 0.00 0.00 43.02 42.25 2hwt s PHE 66 CO 0.14 0.59 0.30 -1.21 0.70 0.00 0.00 175.22 175.74 2hwt s GLU 67 N -3.46 0.24 0.00 0.44 2.02 -0.38 -4.96 118.70 112.60 2hwt s GLU 67 Ca 0.30 0.51 0.09 0.00 0.02 0.00 0.00 54.97 55.89 2hwt s GLU 67 Cb -0.07 -0.56 0.13 0.00 0.10 0.00 0.00 34.13 33.73 2hwt s GLU 67 CO 0.19 -0.53 0.94 0.36 0.02 0.00 0.00 175.26 176.24 2hwt n LYS 68 N 5.35 1.21 -0.07 1.61 2.85 -1.26 -2.86 118.16 124.99 2hwt n LYS 68 Ca -0.05 -1.36 -0.12 0.00 -1.05 0.00 0.00 58.31 55.73 2hwt n LYS 68 Cb 0.50 -1.19 -0.06 0.00 -0.65 0.00 0.00 35.03 33.63 2hwt n LYS 68 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 2hwt h ARG 69 N 1.69 -0.40 0.00 -1.58 2.43 -1.94 -3.37 114.38 111.21 2hwt h ARG 69 Ca 0.00 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 2hwt h ARG 69 Cb 0.49 0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 2hwt h ARG 69 CO 0.00 -0.27 -0.01 0.54 -1.51 0.00 0.00 179.97 178.72 2hwt n ARG 70 N -5.42 0.00 -1.74 0.20 5.12 -1.26 -5.00 116.66 108.56 2hwt n ARG 70 Ca -0.03 -0.34 -0.09 0.00 -1.93 0.00 0.00 57.85 55.46 2hwt n ARG 70 Cb 0.36 -0.33 -0.03 0.00 -1.16 0.00 0.00 32.46 31.30 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2hwt n GLY 71 N 0.00 0.35 2.46 -0.13 0.00 -1.25 -0.92 105.19 105.70 2hwt n GLY 71 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.24 -0.39 -1.63 2.61 -1.04 -1.26 -4.71 114.28 105.62 2hwt n THR 72 Ca -0.10 0.00 -0.45 0.00 -2.04 0.00 0.00 64.05 61.46 2hwt n THR 72 Cb 0.42 -1.18 -0.02 0.00 -1.82 0.00 0.00 70.33 67.73 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 -2.70 1.65 0.00 -2.82 10.64 -0.10 -3.89 117.38 120.16 2hwt n GLN 73 Ca -0.10 0.58 0.00 0.00 -1.83 0.00 0.00 57.00 55.65 2hwt n GLN 73 Cb 0.57 -2.08 0.00 0.00 -0.86 0.00 0.00 30.24 27.87 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 1.47 0.35 0.32 2.61 0.00 -1.26 -4.75 105.19 103.93 2hwt n GLY 74 Ca 0.10 -1.18 0.16 0.00 0.00 0.00 0.00 46.02 45.10 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 -2.01 0.54 114.58 119.53 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 1.84 1.00 0.00 2.92 0.00 -1.86 -1.00 119.26 122.17 2hwt h ALA 76 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.97 2hwt h ALA 76 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.14 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 9.65 -1.14 -2.37 114.38 120.52 2hwt h ARG 77 Ca 0.00 0.00 -0.05 0.00 -1.10 0.00 0.00 59.98 58.83 2hwt h ARG 77 Cb 0.10 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.67 2hwt h ARG 77 CO 0.00 0.00 -1.16 0.00 2.80 0.00 0.00 179.97 181.61 2hwt n ALA 78 N -1.91 2.74 -0.10 2.80 0.00 -0.47 -4.70 120.51 118.87 2hwt n ALA 78 Ca 0.01 -0.11 0.15 0.00 0.00 0.00 0.00 53.44 53.48 2hwt n ALA 78 Cb 0.21 0.46 0.54 0.00 0.00 0.00 0.00 19.45 20.65 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 -0.09 0.37 0.00 0.00 3.20 -1.42 -3.44 116.97 115.59 2hwt h TYR 79 Ca -0.07 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.81 2hwt h TYR 79 Cb 1.07 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 39.22 2hwt h TYR 79 CO -0.01 0.16 0.00 -1.13 -1.64 0.00 0.00 178.16 175.54 2hwt n SER 80 N -4.46 0.00 -4.80 -2.11 3.41 -0.89 -4.48 113.62 100.29 2hwt n SER 80 Ca 0.11 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.39 2hwt n SER 80 Cb 0.47 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.36 2hwt n SER 80 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 2hwt s MET 81 N 0.00 2.23 -0.36 4.33 1.00 -1.26 -4.95 119.30 120.29 2hwt s MET 81 Ca 0.00 -2.40 -0.28 0.00 0.00 0.00 0.00 55.69 53.01 2hwt s MET 81 Cb 0.00 -1.58 0.02 0.00 0.00 0.00 0.00 34.83 33.27 2hwt s MET 81 CO 0.00 -0.43 1.03 0.15 0.00 0.00 0.00 175.02 175.77 2hwt s LYS 82 N -3.95 3.94 0.33 2.03 -0.14 -1.26 -4.91 119.74 115.79 2hwt s LYS 82 Ca 0.05 0.83 0.05 0.00 -1.36 0.00 0.00 55.97 55.54 2hwt s LYS 82 Cb 0.00 -3.78 0.59 0.00 -1.68 0.00 0.00 37.83 32.96 2hwt s LYS 82 CO 0.03 -0.98 1.85 0.93 -0.76 0.00 0.00 175.35 176.42 2hwt h GLU 83 N 8.37 0.47 -0.79 1.68 4.39 -1.94 0.38 114.58 127.15 2hwt h GLU 83 Ca -0.22 -0.12 0.09 0.00 0.34 0.00 0.00 59.36 59.45 2hwt h GLU 83 Cb 1.07 -0.06 -0.05 0.00 -0.10 0.00 0.00 28.75 29.60 2hwt h GLU 83 CO 1.03 0.56 0.52 -0.44 -1.16 0.00 0.00 179.01 179.51 2hwt h ASP 84 N 0.45 0.68 -0.26 1.42 3.32 -2.02 -1.82 116.42 118.19 2hwt h ASP 84 Ca 0.09 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.15 2hwt h ASP 84 Cb 0.41 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.83 2hwt h ASP 84 CO 0.02 0.41 0.00 0.35 -1.72 0.00 0.00 179.24 178.30 2hwt n THR 85 N -4.50 0.85 -1.93 0.35 -2.24 -0.97 -5.00 114.28 100.84 2hwt n THR 85 Ca 0.13 -0.93 -0.42 0.00 -2.27 0.00 0.00 64.05 60.56 2hwt n THR 85 Cb 0.30 0.60 -0.03 0.00 -2.10 0.00 0.00 70.33 69.10 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 -0.97 4.19 -0.17 -0.78 3.52 0.13 -1.21 118.95 123.66 2hwt s ARG 86 Ca 0.19 2.33 -0.16 0.00 -0.13 0.00 0.00 55.73 57.95 2hwt s ARG 86 Cb 0.10 -3.65 -0.06 0.00 -1.56 0.00 0.00 34.95 29.78 2hwt s ARG 86 CO 0.13 -0.75 -0.33 -0.11 -0.81 0.00 0.00 175.30 173.44 2hwt n LEU 87 N 5.79 1.88 -4.52 -0.88 0.00 -0.22 -4.79 117.00 114.25 2hwt n LEU 87 Ca 0.16 0.32 -0.25 0.00 0.00 0.00 0.00 56.01 56.24 2hwt n LEU 87 Cb 0.41 -0.72 -0.09 0.00 0.00 0.00 0.00 43.42 43.02 2hwt n LEU 87 CO 0.63 -0.20 -0.23 -0.70 0.00 0.00 0.00 177.39 176.88 2hwt s GLU 88 N -2.80 1.84 0.66 1.96 2.12 0.89 -4.96 118.70 118.41 2hwt s GLU 88 Ca -0.28 -2.09 0.00 0.00 0.36 0.00 0.00 54.97 52.96 2hwt s GLU 88 Cb 0.05 -0.84 0.00 0.00 0.26 0.00 0.00 34.13 33.60 2hwt s GLU 88 CO 0.41 -0.34 0.00 0.41 -0.54 0.00 0.00 175.26 175.20 2hwt n GLY 89 N -0.86 -1.91 3.66 -1.50 0.00 -1.26 -2.89 105.19 100.43 2hwt n GLY 89 Ca -0.06 -1.67 -0.29 0.00 0.00 0.00 0.00 46.02 44.00 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 0.04 -0.02 1.61 0.04 -1.26 -5.01 135.00 130.39 2hwt s PRO 90 Ca 0.00 0.38 -0.00 0.00 0.04 0.00 0.00 61.00 61.42 2hwt s PRO 90 Cb 0.00 -1.70 0.02 0.00 0.04 0.00 0.00 34.50 32.86 2hwt s PRO 90 CO 0.00 -2.97 0.03 -1.58 0.04 0.00 0.00 177.00 172.53 2hwt s TRP 91 N -2.97 -0.01 -0.05 0.56 0.51 -1.14 -5.02 118.94 110.82 2hwt s TRP 91 Ca 0.66 0.12 0.06 0.00 -2.12 0.00 0.00 56.10 54.82 2hwt s TRP 91 Cb -0.17 -0.12 -0.02 0.00 -0.81 0.00 0.00 33.47 32.35 2hwt s TRP 91 CO 0.57 -0.06 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.52 2hwt s GLU 92 N 0.61 2.46 0.10 4.98 2.02 -1.26 -2.92 118.70 124.69 2hwt s GLU 92 Ca -0.05 -0.85 -0.03 0.00 0.02 0.00 0.00 54.97 54.06 2hwt s GLU 92 Cb -0.07 -2.21 -0.03 0.00 0.10 0.00 0.00 34.13 31.92 2hwt s GLU 92 CO -0.02 0.48 0.06 0.71 0.02 0.00 0.00 175.26 176.51 2hwt s TYR 93 N -0.40 0.61 0.00 1.61 2.02 0.58 -5.02 117.35 116.75 2hwt s TYR 93 Ca 0.04 -1.06 0.00 0.00 -0.37 0.00 0.00 57.07 55.68 2hwt s TYR 93 Cb -0.12 -0.36 0.00 0.00 -0.40 0.00 0.00 41.96 41.08 2hwt s TYR 93 CO 0.02 -0.49 0.00 0.41 -1.57 0.00 0.00 175.55 173.92 2hwt n GLY 94 N -0.02 0.68 0.00 0.71 0.00 -1.26 -1.53 105.19 103.76 2hwt n GLY 94 Ca -0.10 -0.85 0.02 0.00 0.00 0.00 0.00 46.02 45.09 2hwt n GLY 94 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48