#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt s ARG 3 N 0.00 3.83 0.19 0.00 0.52 -1.26 -5.09 118.95 117.14 2hwt s ARG 3 Ca 0.00 -0.38 0.08 0.00 -0.52 0.00 0.00 55.73 54.91 2hwt s ARG 3 Cb 0.00 -3.54 -0.04 0.00 0.52 0.00 0.00 34.95 31.89 2hwt s ARG 3 CO 0.00 -0.19 -0.02 1.14 0.02 0.00 0.00 175.30 176.25 2hwt s GLN 4 N 1.71 2.31 0.16 3.54 -2.07 -1.26 -5.14 119.66 118.90 2hwt s GLN 4 Ca 0.07 -1.19 0.06 0.00 -1.82 0.00 0.00 55.36 52.48 2hwt s GLN 4 Cb -0.16 -2.28 -0.04 0.00 -1.09 0.00 0.00 33.01 29.44 2hwt s GLN 4 CO 0.08 0.44 -0.13 0.14 -1.32 0.00 0.00 175.29 174.50 2hwt s VAL 5 N -1.81 1.45 0.31 3.63 -7.23 -1.26 -5.13 120.40 110.35 2hwt s VAL 5 Ca 0.27 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.31 2hwt s VAL 5 Cb -0.09 -1.82 -0.08 0.00 0.56 0.00 0.00 36.38 34.95 2hwt s VAL 5 CO 0.18 -0.57 0.69 -0.63 -0.31 0.00 0.00 175.10 174.46 2hwt s ILE 6 N -2.76 4.75 0.58 -0.62 1.09 -1.26 -5.06 121.20 117.91 2hwt s ILE 6 Ca 0.16 0.81 -0.15 0.00 -1.10 0.00 0.00 60.65 60.37 2hwt s ILE 6 Cb -0.01 -3.62 -0.05 0.00 -1.06 0.00 0.00 42.46 37.72 2hwt s ILE 6 CO 0.04 -0.18 1.03 0.00 -0.10 0.00 0.00 174.94 175.73 2hwt s TRP 8 N -2.70 3.19 -0.32 0.00 0.52 0.94 -4.78 118.94 115.78 2hwt s TRP 8 Ca 0.60 -0.81 -0.12 0.00 0.02 0.00 0.00 56.10 55.78 2hwt s TRP 8 Cb -0.13 -2.34 -0.03 0.00 -1.15 0.00 0.00 33.47 29.83 2hwt s TRP 8 CO 0.40 -0.54 0.22 0.00 0.02 0.00 0.00 176.95 177.04 2hwt s PHE 10 N 1.73 1.50 -0.06 0.00 -0.71 -1.19 -1.49 117.98 117.77 2hwt s PHE 10 Ca 0.06 -0.83 0.00 0.00 -1.04 0.00 0.00 56.93 55.13 2hwt s PHE 10 Cb -0.17 -0.83 0.02 0.00 -1.21 0.00 0.00 43.02 40.84 2hwt s PHE 10 CO 0.11 0.05 -0.04 0.99 -1.34 0.00 0.00 175.22 174.99 2hwt s THR 11 N -3.33 0.56 -0.20 -4.49 2.01 0.34 -3.56 115.64 106.97 2hwt s THR 11 Ca 0.24 -0.08 -0.02 0.00 0.31 0.00 0.00 61.69 62.14 2hwt s THR 11 Cb 0.04 -0.62 0.00 0.00 0.01 0.00 0.00 72.50 71.93 2hwt s THR 11 CO 0.06 0.25 -0.10 -0.22 -0.69 0.00 0.00 174.62 173.93 2hwt s LEU 12 N 1.28 2.63 -0.18 4.42 2.96 0.68 -2.66 118.68 127.81 2hwt s LEU 12 Ca -0.05 -0.47 -0.10 0.00 -0.22 0.00 0.00 54.13 53.28 2hwt s LEU 12 Cb -0.14 -1.65 -0.05 0.00 0.50 0.00 0.00 46.19 44.86 2hwt s LEU 12 CO -0.02 -0.00 0.16 0.54 -1.32 0.00 0.00 176.35 175.70 2hwt s ASN 13 N 1.35 6.27 -0.89 3.68 4.22 -1.26 -0.14 114.94 128.18 2hwt s ASN 13 Ca 0.05 0.31 -0.06 0.00 -2.14 0.00 0.00 52.86 51.01 2hwt s ASN 13 Cb -0.14 -2.10 -0.00 0.00 1.28 0.00 0.00 41.25 40.28 2hwt s ASN 13 CO -0.06 0.20 0.70 0.59 -2.04 0.00 0.00 177.10 176.50 2hwt n ASN 14 N 3.29 -6.17 -4.68 3.54 4.13 -1.00 -4.96 115.26 109.42 2hwt n ASN 14 Ca -0.16 -0.63 -0.29 0.00 1.68 0.00 0.00 54.58 55.18 2hwt n ASN 14 Cb 0.52 -3.63 0.17 0.00 -1.54 0.00 0.00 39.78 35.30 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 -4.47 0.59 -0.01 3.52 0.04 -1.26 -5.00 135.00 128.41 2hwt s PRO 15 Ca 0.15 0.59 0.08 0.00 0.04 0.00 0.00 61.00 61.85 2hwt s PRO 15 Cb -0.05 -1.75 -0.11 0.00 0.04 0.00 0.00 34.50 32.64 2hwt s PRO 15 CO 0.83 -2.64 0.23 1.28 0.04 0.00 0.00 177.00 176.73 2hwt n LEU 16 N -4.12 0.14 -3.51 -3.56 7.99 -1.26 -5.06 117.00 107.61 2hwt n LEU 16 Ca 0.06 -0.19 -0.08 0.00 -0.01 0.00 0.00 56.01 55.78 2hwt n LEU 16 Cb 0.57 0.00 -0.02 0.00 -0.11 0.00 0.00 43.42 43.86 2hwt n LEU 16 CO 0.57 0.03 0.70 -0.94 -1.51 0.00 0.00 177.39 176.25 2hwt s SER 17 N -2.44 -0.35 0.86 -1.43 1.04 -1.26 -5.17 113.70 104.95 2hwt s SER 17 Ca -0.01 -0.00 -0.11 0.00 0.48 0.00 0.00 55.95 56.31 2hwt s SER 17 Cb 0.05 0.37 0.11 0.00 0.10 0.00 0.00 66.02 66.65 2hwt s SER 17 CO 0.32 -0.61 1.09 -2.16 0.98 0.00 0.00 173.24 172.86 2hwt s PRO 18 N -3.09 1.56 0.60 4.02 0.04 -1.26 -5.06 135.00 131.81 2hwt s PRO 18 Ca 0.05 0.93 -0.00 0.00 0.04 0.00 0.00 61.00 62.02 2hwt s PRO 18 Cb -0.01 -1.83 0.05 0.00 0.04 0.00 0.00 34.50 32.75 2hwt s PRO 18 CO -0.09 -2.06 0.85 -0.51 0.04 0.00 0.00 177.00 175.22 2hwt s LEU 19 N -6.13 3.15 0.16 -3.56 1.43 -1.26 -5.13 118.68 107.34 2hwt s LEU 19 Ca 0.63 0.01 -0.09 0.00 -1.03 0.00 0.00 54.13 53.65 2hwt s LEU 19 Cb -0.18 -2.77 -0.01 0.00 0.03 0.00 0.00 46.19 43.26 2hwt s LEU 19 CO 0.57 -1.33 0.27 -0.94 0.23 0.00 0.00 176.35 175.15 2hwt s SER 20 N -4.49 0.06 0.66 2.29 1.04 -1.26 -5.15 113.70 106.85 2hwt s SER 20 Ca 0.59 -0.86 -0.16 0.00 0.48 0.00 0.00 55.95 55.99 2hwt s SER 20 Cb -0.10 0.42 0.00 0.00 0.10 0.00 0.00 66.02 66.45 2hwt s SER 20 CO 0.40 -0.87 1.18 -0.22 0.98 0.00 0.00 173.24 174.71 2hwt s LEU 21 N -2.96 3.47 -0.12 2.42 2.96 -1.26 -4.93 118.68 118.26 2hwt s LEU 21 Ca 0.16 2.28 0.02 0.00 -0.22 0.00 0.00 54.13 56.38 2hwt s LEU 21 Cb 0.04 -4.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.14 2hwt s LEU 21 CO -0.01 -1.86 -0.19 -2.28 -1.32 0.00 0.00 176.35 170.70 2hwt s HIS 22 N -1.92 2.68 0.61 5.38 5.65 -1.26 -4.99 115.29 121.45 2hwt s HIS 22 Ca 0.74 -0.91 0.30 0.00 0.25 0.00 0.00 55.06 55.44 2hwt s HIS 22 Cb -0.27 -1.79 1.65 0.00 -1.18 0.00 0.00 32.58 30.99 2hwt s HIS 22 CO 0.40 -0.36 2.02 -0.44 -0.65 0.00 0.00 174.74 175.70 2hwt h ASP 23 N 6.81 0.00 0.23 9.88 3.32 -2.00 -0.34 116.42 134.32 2hwt h ASP 23 Ca -0.24 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.47 2hwt h ASP 23 Cb 1.22 0.00 0.03 0.00 0.22 0.00 0.00 39.33 40.80 2hwt h ASP 23 CO 0.52 0.00 -1.57 0.28 -1.72 0.00 0.00 179.24 176.74 2hwt h SER 24 N 0.00 0.76 -3.42 6.45 0.02 -2.00 -3.47 113.55 111.89 2hwt h SER 24 Ca 0.10 -0.93 -0.34 0.00 -0.84 0.00 0.00 61.79 59.78 2hwt h SER 24 Cb 0.70 -0.25 0.14 0.00 0.14 0.00 0.00 62.40 63.13 2hwt h SER 24 CO -0.00 1.74 0.31 1.15 -1.14 0.00 0.00 176.83 178.89 2hwt n MET 25 N -3.69 -1.17 -0.08 3.45 0.00 -0.14 -2.24 117.12 113.26 2hwt n MET 25 Ca -0.20 -1.61 -0.11 0.00 0.00 0.00 0.00 57.70 55.78 2hwt n MET 25 Cb 1.09 -1.10 -0.07 0.00 0.00 0.00 0.00 33.22 33.13 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 -3.31 0.40 -3.60 3.17 4.76 -0.99 -4.70 118.16 113.90 2hwt n LYS 26 Ca 0.13 0.09 -0.16 0.00 -2.87 0.00 0.00 58.31 55.51 2hwt n LYS 26 Cb 0.46 -1.32 -0.07 0.00 -1.84 0.00 0.00 35.03 32.26 2hwt n LYS 26 CO 0.00 0.00 0.00 1.52 -1.37 0.00 0.00 177.40 177.55 2hwt s TYR 27 N -2.32 -0.65 -0.13 2.13 -0.85 -1.26 -0.21 117.35 114.07 2hwt s TYR 27 Ca -0.22 1.33 -0.01 0.00 -0.52 0.00 0.00 57.07 57.65 2hwt s TYR 27 Cb 0.06 0.31 -0.02 0.00 0.38 0.00 0.00 41.96 42.69 2hwt s TYR 27 CO 0.37 -0.48 -0.09 -1.17 -1.52 0.00 0.00 175.55 172.66 2hwt s LEU 28 N -0.54 2.97 -0.09 -3.49 2.96 -0.93 -3.62 118.68 115.94 2hwt s LEU 28 Ca -0.06 -0.22 -0.00 0.00 -0.22 0.00 0.00 54.13 53.63 2hwt s LEU 28 Cb -0.02 -1.68 0.02 0.00 0.50 0.00 0.00 46.19 45.00 2hwt s LEU 28 CO 0.06 0.19 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.52 2hwt s VAL 29 N 0.23 0.85 0.13 1.68 1.01 -1.20 0.04 120.40 123.13 2hwt s VAL 29 Ca -0.06 -0.21 -0.11 0.00 0.00 0.00 0.00 61.98 61.60 2hwt s VAL 29 Cb -0.15 -0.88 0.01 0.00 0.00 0.00 0.00 36.38 35.36 2hwt s VAL 29 CO 0.04 0.33 0.29 -0.72 0.00 0.00 0.00 175.10 175.03 2hwt s TYR 30 N 1.50 0.13 0.06 5.22 1.13 -1.05 -2.22 117.35 122.12 2hwt s TYR 30 Ca -0.00 -0.51 -0.08 0.00 -1.41 0.00 0.00 57.07 55.07 2hwt s TYR 30 Cb -0.13 0.04 -0.01 0.00 -1.10 0.00 0.00 41.96 40.76 2hwt s TYR 30 CO -0.05 -0.66 0.15 1.14 -2.51 0.00 0.00 175.55 173.63 2hwt s GLN 31 N -3.88 0.71 -0.07 -3.49 1.03 0.98 -2.42 119.66 112.51 2hwt s GLN 31 Ca 0.08 -0.81 -0.11 0.00 0.04 0.00 0.00 55.36 54.56 2hwt s GLN 31 Cb 0.03 0.28 -0.05 0.00 0.03 0.00 0.00 33.01 33.31 2hwt s GLN 31 CO -0.07 -0.20 0.28 0.99 -2.54 0.00 0.00 175.29 173.75 2hwt s THR 32 N -3.09 5.27 0.08 3.63 2.01 -1.16 -2.22 115.64 120.16 2hwt s THR 32 Ca -0.01 0.54 0.02 0.00 0.31 0.00 0.00 61.69 62.55 2hwt s THR 32 Cb 0.01 -3.57 -0.03 0.00 0.01 0.00 0.00 72.50 68.92 2hwt s THR 32 CO -0.07 0.56 -0.08 -1.61 -0.69 0.00 0.00 174.62 172.74 2hwt s GLU 33 N -0.81 0.73 -0.12 4.92 2.02 -1.01 -0.09 118.70 124.35 2hwt s GLU 33 Ca 0.19 -1.10 -0.08 0.00 0.02 0.00 0.00 54.97 54.00 2hwt s GLU 33 Cb -0.14 -0.30 -0.04 0.00 0.10 0.00 0.00 34.13 33.75 2hwt s GLU 33 CO 0.08 0.02 0.16 -1.14 0.02 0.00 0.00 175.26 174.41 2hwt s GLN 34 N -2.85 3.53 0.00 1.61 -0.44 -1.22 -2.34 119.66 117.95 2hwt s GLN 34 Ca 0.03 -0.09 0.00 0.00 -2.50 0.00 0.00 55.36 52.80 2hwt s GLN 34 Cb -0.02 -3.21 0.00 0.00 -1.64 0.00 0.00 33.01 28.15 2hwt s GLN 34 CO -0.02 0.74 0.00 0.41 0.50 0.00 0.00 175.29 176.92 2hwt n GLY 35 N 2.06 3.25 3.73 2.59 0.00 -1.25 -4.98 105.19 110.59 2hwt n GLY 35 Ca -0.19 -0.05 -0.64 0.00 0.00 0.00 0.00 46.02 45.14 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 0.46 0.00 1.61 0.28 -1.26 -4.55 120.64 117.17 2hwt n GLU 36 Ca 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 57.16 57.17 2hwt n GLU 36 Cb 0.00 -1.74 0.00 0.00 1.43 0.00 0.00 31.44 31.13 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 4.65 0.00 0.28 -1.84 0.00 -1.26 -3.26 120.51 119.08 2hwt n ALA 37 Ca 0.30 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.88 2hwt n ALA 37 Cb 0.02 0.00 0.80 0.00 0.00 0.00 0.00 19.45 20.27 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 0.00 0.00 -1.63 0.00 0.00 -2.04 -3.44 103.07 95.96 2hwt h GLY 38 Ca 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.86 2hwt h GLY 38 CO 0.00 0.00 -1.14 0.70 0.00 0.00 0.00 176.54 176.10 2hwt n ASN 39 N -3.60 -2.46 -4.30 0.19 4.13 -1.20 -4.86 115.26 103.16 2hwt n ASN 39 Ca -0.02 -0.03 -0.16 0.00 1.68 0.00 0.00 54.58 56.05 2hwt n ASN 39 Cb 0.20 -0.96 -0.10 0.00 -1.54 0.00 0.00 39.78 37.38 2hwt n ASN 39 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 2hwt s ILE 40 N -2.24 0.84 0.06 2.41 -4.36 -1.26 -3.86 121.20 112.79 2hwt s ILE 40 Ca 0.54 -2.01 0.05 0.00 -0.26 0.00 0.00 60.65 58.98 2hwt s ILE 40 Cb -0.12 -2.31 -0.03 0.00 1.25 0.00 0.00 42.46 41.26 2hwt s ILE 40 CO 0.67 -0.33 -0.15 -1.38 0.24 0.00 0.00 174.94 173.99 2hwt s HIS 41 N -3.55 1.28 -0.18 1.37 -3.43 -0.99 -2.36 115.29 107.42 2hwt s HIS 41 Ca 0.28 -0.42 -0.10 0.00 -0.80 0.00 0.00 55.06 54.02 2hwt s HIS 41 Cb 0.06 -0.73 -0.05 0.00 -1.43 0.00 0.00 32.58 30.43 2hwt s HIS 41 CO 0.08 0.06 0.16 -0.06 -2.00 0.00 0.00 174.74 172.98 2hwt s PHE 42 N -1.13 3.45 0.01 0.38 0.40 0.81 -2.40 117.98 119.50 2hwt s PHE 42 Ca -0.00 0.41 -0.06 0.00 -0.60 0.00 0.00 56.93 56.68 2hwt s PHE 42 Cb -0.09 -2.16 -0.00 0.00 0.51 0.00 0.00 43.02 41.27 2hwt s PHE 42 CO 0.02 0.35 0.10 -0.65 0.70 0.00 0.00 175.22 175.74 2hwt s GLN 43 N 0.16 0.46 0.00 0.44 -0.21 -0.94 -0.23 119.66 119.34 2hwt s GLN 43 Ca 0.10 -0.48 0.00 0.00 0.02 0.00 0.00 55.36 55.01 2hwt s GLN 43 Cb -0.12 0.19 0.00 0.00 1.00 0.00 0.00 33.01 34.08 2hwt s GLN 43 CO -0.00 -0.11 0.00 0.41 -2.12 0.00 0.00 175.29 173.47 2hwt n GLY 44 N 1.41 -1.58 3.18 3.09 0.00 -1.23 -0.01 105.19 110.04 2hwt n GLY 44 Ca -0.23 -1.15 -0.30 0.00 0.00 0.00 0.00 46.02 44.34 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 -2.80 2.30 -0.10 1.61 1.13 -0.94 -3.16 117.35 115.39 2hwt s TYR 45 Ca 0.00 -0.90 0.03 0.00 -1.41 0.00 0.00 57.07 54.78 2hwt s TYR 45 Cb 0.00 -1.56 0.01 0.00 -1.10 0.00 0.00 41.96 39.31 2hwt s TYR 45 CO 0.00 -0.37 -0.18 0.42 -2.51 0.00 0.00 175.55 172.91 2hwt s ILE 46 N 0.36 1.66 -0.29 -3.49 1.01 0.16 -3.26 121.20 117.34 2hwt s ILE 46 Ca -0.16 -0.76 -0.10 0.00 0.00 0.00 0.00 60.65 59.62 2hwt s ILE 46 Cb -0.17 -1.48 -0.03 0.00 0.01 0.00 0.00 42.46 40.79 2hwt s ILE 46 CO 0.07 0.47 0.16 -1.61 0.00 0.00 0.00 174.94 174.04 2hwt s GLU 47 N 0.71 3.72 0.99 2.79 0.41 -1.24 -0.04 118.70 126.04 2hwt s GLU 47 Ca -0.12 -0.47 -0.16 0.00 -0.41 0.00 0.00 54.97 53.81 2hwt s GLU 47 Cb -0.16 -3.59 0.23 0.00 -1.78 0.00 0.00 34.13 28.83 2hwt s GLU 47 CO 0.02 -0.26 1.34 -1.33 -0.49 0.00 0.00 175.26 174.54 2hwt n MET 48 N 5.02 -1.29 0.19 1.61 2.81 -1.26 -2.35 117.12 121.85 2hwt n MET 48 Ca -0.14 -2.09 -0.17 0.00 -1.81 0.00 0.00 57.70 53.49 2hwt n MET 48 Cb 0.51 -1.37 -0.09 0.00 -0.71 0.00 0.00 33.22 31.56 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 -0.80 0.00 0.03 3.64 -1.73 -3.40 116.57 114.31 2hwt h LYS 49 Ca -0.43 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 2hwt h LYS 49 Cb 1.20 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 33.20 2hwt h LYS 49 CO 0.31 -0.53 0.00 1.63 -2.27 0.00 0.00 179.45 178.59 2hwt n LYS 50 N -5.51 0.00 -1.39 1.90 5.02 -1.26 -4.98 118.16 111.94 2hwt n LYS 50 Ca -0.10 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 55.95 2hwt n LYS 50 Cb 0.42 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 35.37 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N 0.00 2.30 -3.83 1.97 0.63 -1.26 -4.88 116.66 111.59 2hwt n ARG 51 Ca 0.00 -2.13 -0.36 0.00 -0.92 0.00 0.00 57.85 54.44 2hwt n ARG 51 Cb 0.00 -2.08 -0.13 0.00 0.45 0.00 0.00 32.46 30.70 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 2hwt s THR 52 N -1.90 3.62 1.06 5.15 2.01 -1.26 -5.10 115.64 119.22 2hwt s THR 52 Ca 0.57 -0.72 -0.18 0.00 0.31 0.00 0.00 61.69 61.67 2hwt s THR 52 Cb 0.36 -2.82 0.24 0.00 0.01 0.00 0.00 72.50 70.30 2hwt s THR 52 CO -0.18 0.17 1.29 -0.94 -0.69 0.00 0.00 174.62 174.27 2hwt s SER 53 N 1.46 2.24 0.52 3.53 1.04 -1.26 -4.84 113.70 116.39 2hwt s SER 53 Ca 0.03 0.27 0.26 0.00 0.48 0.00 0.00 55.95 56.99 2hwt s SER 53 Cb -0.17 -0.28 1.39 0.00 0.10 0.00 0.00 66.02 67.06 2hwt s SER 53 CO -0.00 -3.28 1.95 0.25 0.98 0.00 0.00 173.24 173.14 2hwt h LEU 54 N -2.01 0.04 -1.89 2.42 5.85 -2.00 0.96 115.31 118.68 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 1.24 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 42.23 2hwt h LEU 54 CO 0.32 0.02 0.43 0.00 -0.34 0.00 0.00 178.44 178.87 2hwt h ALA 55 N 1.66 2.42 -0.09 1.25 0.00 -1.98 0.28 119.26 122.80 2hwt h ALA 55 Ca 0.33 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.18 2hwt h ALA 55 Cb 1.24 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 2hwt h ALA 55 CO -0.02 -0.59 -0.11 0.78 0.00 0.00 0.00 179.25 179.31 2hwt h GLY 56 N 0.11 0.26 0.65 0.00 0.00 -1.12 -2.66 103.07 100.30 2hwt h GLY 56 Ca 0.29 -0.28 -0.07 0.00 0.00 0.00 0.00 47.33 47.27 2hwt h GLY 56 CO -0.03 0.25 -0.23 -0.33 0.00 0.00 0.00 176.54 176.19 2hwt h MET 57 N -0.19 0.29 -0.67 4.80 2.07 -1.42 -3.15 114.93 116.66 2hwt h MET 57 Ca 0.01 -0.21 0.17 0.00 -2.07 0.00 0.00 59.70 57.60 2hwt h MET 57 Cb 0.65 0.04 -0.03 0.00 -1.87 0.00 0.00 31.60 30.38 2hwt h MET 57 CO 0.03 0.83 0.46 -0.22 1.07 0.00 0.00 176.91 179.08 2hwt h LYS 58 N -0.20 0.16 -0.34 1.72 3.64 -0.59 0.13 116.57 121.09 2hwt h LYS 58 Ca -0.01 -0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.42 2hwt h LYS 58 Cb 0.85 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.62 2hwt h LYS 58 CO 0.05 0.11 0.23 -0.22 -2.27 0.00 0.00 179.45 177.35 2hwt h LYS 59 N 0.16 0.21 0.24 1.90 3.64 -1.42 0.35 116.57 121.66 2hwt h LYS 59 Ca 0.32 -0.01 -0.33 0.00 -1.27 0.00 0.00 60.65 59.36 2hwt h LYS 59 Cb 1.04 -0.05 0.04 0.00 -0.41 0.00 0.00 32.23 32.85 2hwt h LYS 59 CO -0.05 0.14 -1.46 -0.07 -2.27 0.00 0.00 179.45 175.74 2hwt h LEU 60 N 0.22 0.82 -6.25 5.20 4.07 -0.86 -3.41 115.31 115.10 2hwt h LEU 60 Ca 0.15 -0.88 -0.58 0.00 0.08 0.00 0.00 57.88 56.66 2hwt h LEU 60 Cb 0.32 -0.27 -0.39 0.00 1.08 0.00 0.00 40.66 41.41 2hwt h LEU 60 CO -0.03 1.68 -1.01 -0.38 -1.08 0.00 0.00 178.44 177.63 2hwt n ILE 61 N -3.71 -0.90 -2.04 1.22 -0.00 -0.75 -5.04 119.36 108.14 2hwt n ILE 61 Ca -0.16 -3.70 -0.39 0.00 -0.00 0.00 0.00 62.75 58.50 2hwt n ILE 61 Cb 1.10 -1.78 -0.03 0.00 -0.00 0.00 0.00 39.64 38.93 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 -0.46 2.67 0.00 0.38 0.04 0.12 -4.19 135.00 133.56 2hwt s PRO 62 Ca 0.34 0.66 0.00 0.00 0.04 0.00 0.00 61.00 62.03 2hwt s PRO 62 Cb 0.08 -4.37 0.00 0.00 0.04 0.00 0.00 34.50 30.25 2hwt s PRO 62 CO -0.16 -2.67 0.00 0.41 0.04 0.00 0.00 177.00 174.61 2hwt n GLY 63 N 5.68 0.17 3.81 0.56 0.00 -1.26 -5.11 105.19 109.03 2hwt n GLY 63 Ca 0.20 -0.46 -0.03 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.61 -0.34 4.61 0.00 -1.26 -4.90 121.76 118.26 2hwt s ALA 64 Ca 0.00 -0.09 -0.17 0.00 0.00 0.00 0.00 51.96 51.69 2hwt s ALA 64 Cb 0.00 0.68 -0.01 0.00 0.00 0.00 0.00 23.12 23.79 2hwt s ALA 64 CO 0.00 -1.05 0.48 -1.58 0.00 0.00 0.00 175.76 173.61 2hwt s HIS 65 N -2.72 3.19 0.25 0.00 2.46 -1.09 -4.97 115.29 112.42 2hwt s HIS 65 Ca 0.17 0.19 0.10 0.00 0.47 0.00 0.00 55.06 55.98 2hwt s HIS 65 Cb -0.02 -2.85 -0.04 0.00 -0.13 0.00 0.00 32.58 29.54 2hwt s HIS 65 CO 0.04 -0.49 -0.04 -0.06 -2.47 0.00 0.00 174.74 171.72 2hwt s PHE 66 N 2.31 2.65 -0.11 3.88 0.40 -1.26 -0.51 117.98 125.34 2hwt s PHE 66 Ca 0.18 -0.23 -0.04 0.00 -0.60 0.00 0.00 56.93 56.24 2hwt s PHE 66 Cb -0.16 -1.19 0.06 0.00 0.51 0.00 0.00 43.02 42.23 2hwt s PHE 66 CO 0.13 0.61 0.17 -1.21 0.70 0.00 0.00 175.22 175.61 2hwt s GLU 67 N -3.49 0.06 0.24 0.44 0.41 -0.56 -4.95 118.70 110.84 2hwt s GLU 67 Ca 0.30 0.46 0.01 0.00 -0.41 0.00 0.00 54.97 55.33 2hwt s GLU 67 Cb -0.07 -0.54 0.01 0.00 -1.78 0.00 0.00 34.13 31.75 2hwt s GLU 67 CO 0.19 -0.39 0.10 0.36 -0.49 0.00 0.00 175.26 175.02 2hwt n LYS 68 N 5.32 1.28 0.00 1.61 2.85 -1.26 -2.93 118.16 125.03 2hwt n LYS 68 Ca -0.05 -1.58 0.00 0.00 -1.05 0.00 0.00 58.31 55.63 2hwt n LYS 68 Cb 0.50 0.29 0.00 0.00 -0.65 0.00 0.00 35.03 35.17 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 2hwt n ARG 69 N -0.84 0.00 0.00 -1.58 0.00 -1.26 -4.00 116.66 108.98 2hwt n ARG 69 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.80 2hwt n ARG 69 Cb 0.28 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.74 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 2hwt n ARG 70 N 0.00 0.00 0.15 -0.14 1.74 -1.26 -4.91 116.66 112.24 2hwt n ARG 70 Ca 0.00 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.11 2hwt n ARG 70 Cb 0.00 0.00 0.10 0.00 -1.02 0.00 0.00 32.46 31.54 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 0.00 0.00 -1.19 -0.13 0.00 -1.80 -3.40 103.07 96.55 2hwt h GLY 71 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.29 2hwt h GLY 71 CO 0.00 0.00 -0.10 2.41 0.00 0.00 0.00 176.54 178.85 2hwt n THR 72 N -3.30 0.00 -2.47 4.70 -1.04 -1.26 -5.11 114.28 105.81 2hwt n THR 72 Ca 0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.02 2hwt n THR 72 Cb 0.68 0.17 0.00 0.00 -1.82 0.00 0.00 70.33 69.36 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 0.00 0.00 0.00 -2.82 6.02 -1.26 -3.07 117.38 116.25 2hwt n GLN 73 Ca -0.09 0.00 0.11 0.00 -0.01 0.00 0.00 57.00 57.00 2hwt n GLN 73 Cb 0.46 0.00 0.56 0.00 1.02 0.00 0.00 30.24 32.28 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2hwt n GLY 74 N 0.00 -1.00 0.28 1.08 0.00 -1.26 -3.19 105.19 101.09 2hwt n GLY 74 Ca 0.00 -0.11 0.12 0.00 0.00 0.00 0.00 46.02 46.04 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 -2.02 -0.64 114.58 118.34 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 0.20 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.58 2hwt h GLU 75 CO 0.00 0.03 0.00 0.00 -0.73 0.00 0.00 179.01 178.31 2hwt h ALA 76 N 1.97 1.00 0.00 2.92 0.00 -1.54 -1.86 119.26 121.75 2hwt h ALA 76 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2hwt h ALA 76 Cb 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 2hwt h ALA 76 CO 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 179.25 179.19 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.47 -1.38 -0.64 114.38 114.83 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 0.12 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.44 2hwt h ARG 77 CO 0.00 0.06 0.00 0.00 0.56 0.00 0.00 179.97 180.59 2hwt n ALA 78 N -2.24 0.00 0.21 0.04 0.00 -0.70 -4.74 120.51 113.07 2hwt n ALA 78 Ca -0.02 -0.21 -0.15 0.00 0.00 0.00 0.00 53.44 53.06 2hwt n ALA 78 Cb 0.18 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.56 2hwt n ALA 78 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.50 176.58 2hwt h TYR 79 N 0.00 -0.70 0.00 0.00 3.20 -1.67 -3.44 116.97 114.35 2hwt h TYR 79 Ca 0.00 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 2hwt h TYR 79 Cb 0.00 0.26 0.00 0.00 1.54 0.00 0.00 36.73 38.53 2hwt h TYR 79 CO 0.00 -0.39 0.00 0.43 -1.64 0.00 0.00 178.16 176.56 2hwt n SER 80 N -5.39 0.00 -4.52 -2.11 7.64 -0.25 -4.60 113.62 104.39 2hwt n SER 80 Ca -0.09 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.51 2hwt n SER 80 Cb 0.29 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.40 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 1.98 -0.37 1.43 -1.94 -1.26 -4.96 119.30 114.17 2hwt s MET 81 Ca 0.00 -2.19 -0.29 0.00 -1.71 0.00 0.00 55.69 51.50 2hwt s MET 81 Cb 0.00 -1.21 0.01 0.00 2.01 0.00 0.00 34.83 35.64 2hwt s MET 81 CO 0.00 -0.29 1.31 0.15 -0.01 0.00 0.00 175.02 176.18 2hwt s LYS 82 N -3.80 3.76 0.30 2.03 -0.14 -1.26 -4.89 119.74 115.74 2hwt s LYS 82 Ca 0.22 1.02 0.04 0.00 -1.36 0.00 0.00 55.97 55.89 2hwt s LYS 82 Cb 0.05 -3.93 0.48 0.00 -1.68 0.00 0.00 37.83 32.75 2hwt s LYS 82 CO 0.11 -1.32 1.77 1.49 -0.76 0.00 0.00 175.35 176.65 2hwt h GLU 83 N 9.77 0.46 -0.31 1.68 4.81 -1.94 0.59 114.58 129.64 2hwt h GLU 83 Ca -0.26 -0.15 -0.14 0.00 -0.13 0.00 0.00 59.36 58.68 2hwt h GLU 83 Cb 1.09 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.42 2hwt h GLU 83 CO 1.07 0.64 -0.37 -0.44 -0.73 0.00 0.00 179.01 179.18 2hwt h ASP 84 N 0.42 0.75 -0.61 1.04 5.19 -2.02 -2.97 116.42 118.22 2hwt h ASP 84 Ca 0.07 -0.32 0.00 0.00 -0.62 0.00 0.00 57.03 56.16 2hwt h ASP 84 Cb 0.57 -0.21 0.00 0.00 0.18 0.00 0.00 39.33 39.87 2hwt h ASP 84 CO 0.04 1.04 0.00 0.41 -3.12 0.00 0.00 179.24 177.61 2hwt n THR 85 N -4.05 0.86 -2.34 0.35 -1.04 -1.07 -4.95 114.28 102.04 2hwt n THR 85 Ca -0.02 -0.93 -0.42 0.00 -2.04 0.00 0.00 64.05 60.64 2hwt n THR 85 Cb 0.51 0.64 -0.03 0.00 -1.82 0.00 0.00 70.33 69.63 2hwt n THR 85 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2hwt s ARG 86 N -1.12 4.32 -0.14 -2.82 3.52 0.20 -3.37 118.95 119.54 2hwt s ARG 86 Ca 0.44 1.82 -0.02 0.00 -0.13 0.00 0.00 55.73 57.84 2hwt s ARG 86 Cb 0.24 -3.55 -0.24 0.00 -1.56 0.00 0.00 34.95 29.84 2hwt s ARG 86 CO 0.31 -0.50 0.26 -0.11 -0.81 0.00 0.00 175.30 174.45 2hwt n LEU 87 N 5.19 2.47 -4.08 -0.88 0.00 0.28 -4.90 117.00 115.09 2hwt n LEU 87 Ca 0.12 0.15 -0.12 0.00 0.00 0.00 0.00 56.01 56.15 2hwt n LEU 87 Cb 0.45 -0.91 -0.05 0.00 0.00 0.00 0.00 43.42 42.90 2hwt n LEU 87 CO 0.57 0.82 0.09 -0.70 0.00 0.00 0.00 177.39 178.17 2hwt s GLU 88 N -2.55 1.68 0.67 1.96 2.56 0.88 -4.95 118.70 118.94 2hwt s GLU 88 Ca -0.23 -1.57 0.00 0.00 0.00 0.00 0.00 54.97 53.17 2hwt s GLU 88 Cb 0.07 0.43 0.00 0.00 2.00 0.00 0.00 34.13 36.63 2hwt s GLU 88 CO 0.74 -0.68 0.00 0.41 -0.56 0.00 0.00 175.26 175.17 2hwt n GLY 89 N -0.46 -1.93 3.67 -1.50 0.00 -1.26 -3.00 105.19 100.70 2hwt n GLY 89 Ca 0.00 -1.66 -0.29 0.00 0.00 0.00 0.00 46.02 44.08 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 -5.02 135.00 130.60 2hwt s PRO 90 Ca 0.00 0.46 -0.00 0.00 0.04 0.00 0.00 61.00 61.49 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 0.03 -1.58 0.04 0.00 0.00 177.00 172.64 2hwt s TRP 91 N -2.97 -0.00 0.11 0.56 0.51 -1.02 -5.02 118.94 111.11 2hwt s TRP 91 Ca 0.66 0.10 0.10 0.00 -2.12 0.00 0.00 56.10 54.84 2hwt s TRP 91 Cb -0.18 -0.12 -0.04 0.00 -0.81 0.00 0.00 33.47 32.32 2hwt s TRP 91 CO 0.58 -0.05 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.53 2hwt s GLU 92 N 0.57 1.66 0.11 4.98 2.02 -1.26 -2.53 118.70 124.26 2hwt s GLU 92 Ca -0.05 -1.22 -0.03 0.00 0.02 0.00 0.00 54.97 53.70 2hwt s GLU 92 Cb -0.07 -2.02 -0.03 0.00 0.10 0.00 0.00 34.13 32.11 2hwt s GLU 92 CO -0.02 0.48 0.08 0.71 0.02 0.00 0.00 175.26 176.53 2hwt s TYR 93 N -1.05 0.67 0.00 1.61 1.51 0.11 -4.96 117.35 115.23 2hwt s TYR 93 Ca 0.15 -1.09 0.00 0.00 -1.01 0.00 0.00 57.07 55.13 2hwt s TYR 93 Cb -0.10 -0.37 0.00 0.00 -0.11 0.00 0.00 41.96 41.37 2hwt s TYR 93 CO 0.07 -0.52 0.00 0.41 -1.11 0.00 0.00 175.55 174.40 2hwt n GLY 94 N -0.06 2.30 3.84 0.71 0.00 -1.26 -2.19 105.19 108.53 2hwt n GLY 94 Ca -0.08 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.48 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11