#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 4.33 0.20 0.00 6.06 -1.26 -5.03 118.95 123.26 2hwt s ARG 3 Ca 0.00 1.62 0.08 0.00 -2.50 0.00 0.00 55.73 54.93 2hwt s ARG 3 Cb 0.00 -3.60 -0.04 0.00 0.06 0.00 0.00 34.95 31.37 2hwt s ARG 3 CO 0.00 -0.49 -0.01 1.14 -2.50 0.00 0.00 175.30 173.45 2hwt s GLN 4 N 2.48 2.35 0.24 5.12 -2.07 -1.26 -5.14 119.66 121.38 2hwt s GLN 4 Ca 0.54 -1.21 0.10 0.00 -1.82 0.00 0.00 55.36 52.97 2hwt s GLN 4 Cb -0.23 -2.29 -0.04 0.00 -1.09 0.00 0.00 33.01 29.36 2hwt s GLN 4 CO 0.19 0.43 -0.04 0.14 -1.32 0.00 0.00 175.29 174.68 2hwt s VAL 5 N -1.90 3.31 0.30 3.63 -7.23 -1.26 -5.13 120.40 112.12 2hwt s VAL 5 Ca 0.28 -1.87 -0.14 0.00 -1.81 0.00 0.00 61.98 58.44 2hwt s VAL 5 Cb -0.08 -2.73 -0.08 0.00 0.56 0.00 0.00 36.38 34.04 2hwt s VAL 5 CO 0.19 -0.30 0.68 -0.63 -0.31 0.00 0.00 175.10 174.73 2hwt s ILE 6 N -2.16 4.75 0.58 -0.62 1.09 -1.26 -5.06 121.20 118.51 2hwt s ILE 6 Ca 0.29 0.82 -0.14 0.00 -1.10 0.00 0.00 60.65 60.52 2hwt s ILE 6 Cb -0.07 -3.61 -0.05 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.18 -0.15 1.02 0.00 -0.10 0.00 0.00 174.94 175.90 2hwt s TRP 8 N -2.78 3.17 -0.30 0.00 0.52 0.87 -4.80 118.94 115.63 2hwt s TRP 8 Ca 0.59 -0.79 -0.16 0.00 0.02 0.00 0.00 56.10 55.76 2hwt s TRP 8 Cb -0.12 -2.32 -0.02 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.41 -0.53 0.43 0.00 0.02 0.00 0.00 176.95 177.28 2hwt s PHE 10 N 2.18 0.98 -0.10 0.00 -0.71 -1.21 -1.38 117.98 117.74 2hwt s PHE 10 Ca 0.16 -1.07 0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.16 -0.57 0.02 0.00 -1.21 0.00 0.00 43.02 41.10 2hwt s PHE 10 CO 0.11 -0.31 -0.11 0.99 -1.34 0.00 0.00 175.22 174.56 2hwt s THR 11 N -3.79 1.17 -0.25 -4.49 2.01 -0.05 -3.87 115.64 106.36 2hwt s THR 11 Ca 0.20 -0.43 -0.06 0.00 0.31 0.00 0.00 61.69 61.71 2hwt s THR 11 Cb 0.07 -1.12 -0.01 0.00 0.01 0.00 0.00 72.50 71.44 2hwt s THR 11 CO 0.00 0.38 0.05 -0.22 -0.69 0.00 0.00 174.62 174.14 2hwt s LEU 12 N 1.21 3.42 -0.13 4.42 2.96 -0.71 -3.06 118.68 126.78 2hwt s LEU 12 Ca -0.04 -0.37 -0.04 0.00 -0.22 0.00 0.00 54.13 53.46 2hwt s LEU 12 Cb -0.14 -1.87 -0.03 0.00 0.50 0.00 0.00 46.19 44.65 2hwt s LEU 12 CO -0.03 -0.07 0.00 0.54 -1.32 0.00 0.00 176.35 175.47 2hwt s ASN 13 N 1.56 5.19 -1.11 3.68 4.22 -1.26 -0.26 114.94 126.95 2hwt s ASN 13 Ca 0.05 0.03 -0.20 0.00 -2.14 0.00 0.00 52.86 50.60 2hwt s ASN 13 Cb -0.15 -1.71 -0.01 0.00 1.28 0.00 0.00 41.25 40.66 2hwt s ASN 13 CO 0.02 0.25 0.78 -3.20 -2.04 0.00 0.00 177.10 172.91 2hwt n ASN 14 N 2.97 -5.35 -4.77 3.54 5.15 -1.16 -4.91 115.26 110.74 2hwt n ASN 14 Ca -0.18 -1.00 -0.39 0.00 -0.60 0.00 0.00 54.58 52.41 2hwt n ASN 14 Cb 0.53 -3.27 -0.02 0.00 -0.53 0.00 0.00 39.78 36.49 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2hwt s PRO 15 N -5.92 4.14 0.00 1.20 0.04 -1.26 -4.93 135.00 128.27 2hwt s PRO 15 Ca 0.44 1.93 0.29 0.00 0.04 0.00 0.00 61.00 63.70 2hwt s PRO 15 Cb -0.16 -2.79 1.27 0.00 0.04 0.00 0.00 34.50 32.86 2hwt s PRO 15 CO 0.87 -0.27 1.89 1.28 0.04 0.00 0.00 177.00 180.81 2hwt n LEU 16 N 0.29 0.40 0.00 -3.56 4.32 -1.26 -4.92 117.00 112.27 2hwt n LEU 16 Ca 0.03 0.04 0.00 0.00 -0.02 0.00 0.00 56.01 56.06 2hwt n LEU 16 Cb 0.45 -0.19 0.00 0.00 -1.62 0.00 0.00 43.42 42.06 2hwt n LEU 16 CO 0.53 0.07 0.00 -1.54 -1.22 0.00 0.00 177.39 175.23 2hwt n SER 17 N -1.00 0.00 -4.77 -1.43 3.41 -1.26 -5.16 113.62 103.40 2hwt n SER 17 Ca 0.15 0.00 -0.34 0.00 -0.26 0.00 0.00 58.87 58.42 2hwt n SER 17 Cb 0.27 0.00 0.03 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 3.06 0.81 4.33 0.04 -1.26 -5.04 135.00 134.94 2hwt s PRO 18 Ca 0.00 1.49 -0.12 0.00 0.04 0.00 0.00 61.00 62.42 2hwt s PRO 18 Cb 0.00 -1.98 0.08 0.00 0.04 0.00 0.00 34.50 32.64 2hwt s PRO 18 CO 0.00 -1.06 1.14 -0.51 0.04 0.00 0.00 177.00 176.61 2hwt s LEU 19 N -4.37 2.47 0.18 -3.56 1.43 -1.26 -5.10 118.68 108.47 2hwt s LEU 19 Ca 0.70 0.95 -0.11 0.00 -1.03 0.00 0.00 54.13 54.64 2hwt s LEU 19 Cb -0.22 -3.48 -0.00 0.00 0.03 0.00 0.00 46.19 42.52 2hwt s LEU 19 CO 0.35 -1.97 0.34 -0.94 0.23 0.00 0.00 176.35 174.36 2hwt s SER 20 N -4.32 -0.02 0.65 2.29 1.04 -1.26 -5.15 113.70 106.92 2hwt s SER 20 Ca 0.62 -0.81 -0.17 0.00 0.48 0.00 0.00 55.95 56.06 2hwt s SER 20 Cb -0.12 0.47 -0.01 0.00 0.10 0.00 0.00 66.02 66.46 2hwt s SER 20 CO 0.51 -0.94 1.24 -0.22 0.98 0.00 0.00 173.24 174.81 2hwt s LEU 21 N -2.96 3.54 -0.06 2.42 2.96 -1.26 -5.03 118.68 118.29 2hwt s LEU 21 Ca 0.16 2.47 0.05 0.00 -0.22 0.00 0.00 54.13 56.59 2hwt s LEU 21 Cb 0.02 -4.60 -0.02 0.00 0.50 0.00 0.00 46.19 42.09 2hwt s LEU 21 CO 0.00 -1.93 -0.20 -2.28 -1.32 0.00 0.00 176.35 170.63 2hwt s HIS 22 N -1.62 2.56 0.54 5.38 5.65 -1.26 -5.00 115.29 121.54 2hwt s HIS 22 Ca 0.79 -0.48 0.34 0.00 0.25 0.00 0.00 55.06 55.96 2hwt s HIS 22 Cb -0.33 -1.63 1.88 0.00 -1.18 0.00 0.00 32.58 31.33 2hwt s HIS 22 CO 0.39 -0.05 2.23 -0.44 -0.65 0.00 0.00 174.74 176.22 2hwt h ASP 23 N 5.82 0.00 0.18 9.88 5.19 -2.01 -2.40 116.42 133.08 2hwt h ASP 23 Ca -0.38 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 55.70 2hwt h ASP 23 Cb 1.16 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.69 2hwt h ASP 23 CO 0.49 0.03 -1.66 0.28 -3.12 0.00 0.00 179.24 175.27 2hwt h SER 24 N 0.00 0.61 -2.70 6.45 0.02 -2.00 -3.47 113.55 112.46 2hwt h SER 24 Ca -0.00 -0.93 -0.24 0.00 -0.84 0.00 0.00 61.79 59.79 2hwt h SER 24 Cb 0.11 -0.20 0.11 0.00 0.14 0.00 0.00 62.40 62.56 2hwt h SER 24 CO 0.00 1.75 0.11 1.15 -1.14 0.00 0.00 176.83 178.71 2hwt n MET 25 N -3.67 -1.89 0.00 3.45 0.00 -0.90 -2.00 117.12 112.11 2hwt n MET 25 Ca -0.24 -1.06 0.00 0.00 0.00 0.00 0.00 57.70 56.40 2hwt n MET 25 Cb 1.05 -0.91 0.00 0.00 0.00 0.00 0.00 33.22 33.36 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 -3.25 0.30 -3.96 3.17 5.02 -0.87 -4.58 118.16 114.00 2hwt n LYS 26 Ca 0.09 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.29 2hwt n LYS 26 Cb 0.34 -0.92 -0.11 0.00 -0.02 0.00 0.00 35.03 34.31 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 -1.85 0.22 -0.10 2.13 5.04 -1.24 -2.73 117.35 118.81 2hwt s TYR 27 Ca 0.00 -0.44 0.02 0.00 -2.44 0.00 0.00 57.07 54.21 2hwt s TYR 27 Cb 0.00 -0.16 0.01 0.00 0.35 0.00 0.00 41.96 42.16 2hwt s TYR 27 CO 0.00 -0.17 -0.17 -1.17 -1.34 0.00 0.00 175.55 172.70 2hwt s LEU 28 N -1.27 1.80 -0.05 6.97 2.96 -0.30 -3.35 118.68 125.44 2hwt s LEU 28 Ca -0.14 -0.44 -0.02 0.00 -0.22 0.00 0.00 54.13 53.31 2hwt s LEU 28 Cb -0.09 -1.13 0.03 0.00 0.50 0.00 0.00 46.19 45.50 2hwt s LEU 28 CO -0.01 0.04 0.04 -0.69 -1.32 0.00 0.00 176.35 174.41 2hwt s VAL 29 N 0.85 0.08 0.07 1.68 1.01 -1.13 -0.93 120.40 122.03 2hwt s VAL 29 Ca -0.09 0.30 -0.18 0.00 0.00 0.00 0.00 61.98 62.01 2hwt s VAL 29 Cb -0.15 -0.29 0.04 0.00 0.00 0.00 0.00 36.38 35.97 2hwt s VAL 29 CO 0.00 0.21 0.43 -0.72 0.00 0.00 0.00 175.10 175.02 2hwt s TYR 30 N 2.04 -0.27 0.05 5.22 1.13 -1.07 -1.83 117.35 122.61 2hwt s TYR 30 Ca 0.04 0.15 -0.04 0.00 -1.41 0.00 0.00 57.07 55.82 2hwt s TYR 30 Cb -0.12 0.26 -0.02 0.00 -1.10 0.00 0.00 41.96 40.97 2hwt s TYR 30 CO -0.04 -0.63 0.05 -0.65 -2.51 0.00 0.00 175.55 171.77 2hwt s GLN 31 N -2.95 0.60 -0.11 -3.49 -0.21 0.45 -2.62 119.66 111.33 2hwt s GLN 31 Ca -0.02 -0.94 -0.14 0.00 0.02 0.00 0.00 55.36 54.28 2hwt s GLN 31 Cb 0.00 0.22 -0.05 0.00 1.00 0.00 0.00 33.01 34.19 2hwt s GLN 31 CO -0.06 -0.14 0.32 0.99 -2.12 0.00 0.00 175.29 174.28 2hwt s THR 32 N -3.14 5.25 0.19 -0.19 2.01 -1.15 -0.00 115.64 118.61 2hwt s THR 32 Ca -0.00 0.62 0.09 0.00 0.31 0.00 0.00 61.69 62.71 2hwt s THR 32 Cb 0.02 -3.64 -0.04 0.00 0.01 0.00 0.00 72.50 68.84 2hwt s THR 32 CO -0.07 0.46 -0.18 -1.61 -0.69 0.00 0.00 174.62 172.52 2hwt s GLU 33 N -0.08 1.37 -0.10 4.92 2.02 0.26 -0.15 118.70 126.94 2hwt s GLU 33 Ca 0.19 -1.51 -0.16 0.00 0.02 0.00 0.00 54.97 53.51 2hwt s GLU 33 Cb -0.14 -1.42 -0.05 0.00 0.10 0.00 0.00 34.13 32.63 2hwt s GLU 33 CO 0.07 0.28 0.41 -1.14 0.02 0.00 0.00 175.26 174.89 2hwt s GLN 34 N -3.05 4.21 0.00 1.61 -0.44 -1.16 -2.66 119.66 118.18 2hwt s GLN 34 Ca 0.20 0.34 0.00 0.00 -2.50 0.00 0.00 55.36 53.40 2hwt s GLN 34 Cb -0.05 -3.38 0.00 0.00 -1.64 0.00 0.00 33.01 27.94 2hwt s GLN 34 CO 0.08 0.31 0.00 0.41 0.50 0.00 0.00 175.29 176.59 2hwt n GLY 35 N 2.95 -1.33 7.00 2.59 0.00 -1.26 -4.96 105.19 110.18 2hwt n GLY 35 Ca -0.10 -0.96 0.00 0.00 0.00 0.00 0.00 46.02 44.96 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 -0.04 0.00 0.00 1.61 0.28 -1.26 -4.61 120.64 116.62 2hwt n GLU 36 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 2hwt n GLU 36 Cb 0.00 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.87 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 1.54 0.00 0.10 -1.84 0.00 -1.26 -4.73 120.51 114.31 2hwt n ALA 37 Ca 0.00 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.64 2hwt n ALA 37 Cb 0.00 0.00 0.70 0.00 0.00 0.00 0.00 19.45 20.15 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 -0.86 0.00 -0.88 0.00 0.00 -2.06 -3.41 103.07 95.85 2hwt h GLY 38 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 47.33 46.90 2hwt h GLY 38 CO 0.00 0.00 0.17 -1.31 0.00 0.00 0.00 176.54 175.40 2hwt s ASN 39 N -4.84 1.63 0.33 0.19 0.01 -1.26 -5.01 114.94 105.99 2hwt s ASN 39 Ca -0.04 0.77 0.06 0.00 -0.71 0.00 0.00 52.86 52.95 2hwt s ASN 39 Cb 0.14 -1.14 -0.07 0.00 0.41 0.00 0.00 41.25 40.59 2hwt s ASN 39 CO 0.48 -3.70 -0.01 0.27 -1.51 0.00 0.00 177.10 172.63 2hwt s ILE 40 N -3.06 1.66 0.18 0.60 -4.36 -1.26 -4.43 121.20 110.53 2hwt s ILE 40 Ca 0.69 -2.07 0.08 0.00 -0.26 0.00 0.00 60.65 59.09 2hwt s ILE 40 Cb -0.12 -2.70 -0.04 0.00 1.25 0.00 0.00 42.46 40.85 2hwt s ILE 40 CO 0.56 -0.13 -0.17 -1.38 0.24 0.00 0.00 174.94 174.06 2hwt s HIS 41 N -2.98 1.77 0.01 1.37 -3.43 -1.09 -3.00 115.29 107.94 2hwt s HIS 41 Ca 0.33 -0.51 0.00 0.00 -0.80 0.00 0.00 55.06 54.09 2hwt s HIS 41 Cb 0.06 -0.86 -0.04 0.00 -1.43 0.00 0.00 32.58 30.32 2hwt s HIS 41 CO 0.15 0.34 0.07 -0.06 -2.00 0.00 0.00 174.74 173.25 2hwt s PHE 42 N -2.41 3.25 -0.09 0.38 0.08 0.64 -0.58 117.98 119.25 2hwt s PHE 42 Ca 0.18 0.17 -0.05 0.00 0.12 0.00 0.00 56.93 57.35 2hwt s PHE 42 Cb -0.04 -1.71 0.04 0.00 -0.57 0.00 0.00 43.02 40.74 2hwt s PHE 42 CO 0.07 0.54 0.21 -0.65 -0.10 0.00 0.00 175.22 175.29 2hwt s GLN 43 N -1.85 0.19 0.00 0.44 -1.52 1.00 -1.74 119.66 116.17 2hwt s GLN 43 Ca 0.24 0.44 0.00 0.00 -1.95 0.00 0.00 55.36 54.09 2hwt s GLN 43 Cb -0.12 -0.08 0.00 0.00 -0.22 0.00 0.00 33.01 32.59 2hwt s GLN 43 CO 0.15 -0.13 0.00 0.41 -0.25 0.00 0.00 175.29 175.47 2hwt n GLY 44 N 3.95 -1.25 3.26 3.09 0.00 -1.25 -0.41 105.19 112.58 2hwt n GLY 44 Ca -0.23 -0.93 -0.27 0.00 0.00 0.00 0.00 46.02 44.59 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 -0.85 -0.76 -3.33 117.35 112.86 2hwt s TYR 45 Ca 0.00 -0.37 0.02 0.00 -0.52 0.00 0.00 57.07 56.19 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 0.05 -0.11 0.42 -1.52 0.00 0.00 175.55 174.40 2hwt s ILE 46 N -0.70 1.07 -0.26 -3.49 1.01 0.00 -2.83 121.20 115.99 2hwt s ILE 46 Ca 0.08 -0.41 -0.09 0.00 0.00 0.00 0.00 60.65 60.24 2hwt s ILE 46 Cb -0.09 -1.01 -0.04 0.00 0.01 0.00 0.00 42.46 41.34 2hwt s ILE 46 CO 0.01 0.35 0.12 -1.61 0.00 0.00 0.00 174.94 173.81 2hwt s GLU 47 N 0.93 3.77 0.92 2.79 2.02 -1.21 -0.09 118.70 127.83 2hwt s GLU 47 Ca -0.10 -0.42 -0.15 0.00 0.02 0.00 0.00 54.97 54.33 2hwt s GLU 47 Cb -0.15 -3.47 0.21 0.00 0.10 0.00 0.00 34.13 30.82 2hwt s GLU 47 CO 0.01 -0.19 1.25 -1.33 0.02 0.00 0.00 175.26 175.01 2hwt n MET 48 N 4.98 -1.19 0.19 1.61 2.81 -1.26 -2.05 117.12 122.21 2hwt n MET 48 Ca -0.15 -1.98 -0.17 0.00 -1.81 0.00 0.00 57.70 53.59 2hwt n MET 48 Cb 0.52 -1.27 -0.10 0.00 -0.71 0.00 0.00 33.22 31.66 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 -0.83 0.00 0.03 3.64 -1.65 -3.39 116.57 114.38 2hwt h LYS 49 Ca -0.40 0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 2hwt h LYS 49 Cb 1.12 0.19 0.00 0.00 -0.41 0.00 0.00 32.23 33.13 2hwt h LYS 49 CO 0.29 -0.55 0.00 1.63 -2.27 0.00 0.00 179.45 178.55 2hwt n LYS 50 N -5.52 0.00 -1.33 1.90 5.02 -1.26 -4.94 118.16 112.03 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 0.44 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 35.40 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N -1.11 2.25 -3.80 1.97 0.63 -1.26 -4.88 116.66 110.46 2hwt n ARG 51 Ca 0.00 -2.07 -0.37 0.00 -0.92 0.00 0.00 57.85 54.49 2hwt n ARG 51 Cb 0.00 -2.03 -0.13 0.00 0.45 0.00 0.00 32.46 30.76 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 -1.97 3.76 1.08 5.15 2.01 -1.26 -5.10 115.64 119.31 2hwt s THR 52 Ca 0.54 -0.70 -0.18 0.00 0.31 0.00 0.00 61.69 61.66 2hwt s THR 52 Cb 0.35 -2.91 0.26 0.00 0.01 0.00 0.00 72.50 70.21 2hwt s THR 52 CO -0.16 0.14 1.27 -0.94 -0.69 0.00 0.00 174.62 174.24 2hwt s SER 53 N 1.48 2.01 0.53 3.53 1.04 -1.26 -4.82 113.70 116.21 2hwt s SER 53 Ca 0.03 0.27 0.29 0.00 0.48 0.00 0.00 55.95 57.01 2hwt s SER 53 Cb -0.17 -0.27 1.44 0.00 0.10 0.00 0.00 66.02 67.11 2hwt s SER 53 CO 0.01 -3.42 1.92 0.25 0.98 0.00 0.00 173.24 172.98 2hwt h LEU 54 N -2.11 0.02 -1.72 2.42 5.85 -2.00 0.14 115.31 117.90 2hwt h LEU 54 Ca -0.43 0.00 0.16 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 0.30 0.01 0.48 0.00 -0.34 0.00 0.00 178.44 178.89 2hwt h ALA 55 N 1.61 2.27 -0.15 1.25 0.00 -1.97 0.27 119.26 122.53 2hwt h ALA 55 Ca 0.38 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.21 2hwt h ALA 55 Cb 1.47 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.24 2hwt h ALA 55 CO -0.01 -0.46 -0.16 0.78 0.00 0.00 0.00 179.25 179.40 2hwt h GLY 56 N 0.27 0.41 0.51 0.00 0.00 -1.04 -2.08 103.07 101.14 2hwt h GLY 56 Ca 0.34 -0.42 -0.03 0.00 0.00 0.00 0.00 47.33 47.22 2hwt h GLY 56 CO -0.08 0.38 -0.10 -0.33 0.00 0.00 0.00 176.54 176.41 2hwt h MET 57 N 0.00 0.14 -0.09 4.80 2.07 -1.40 -3.12 114.93 117.33 2hwt h MET 57 Ca 0.02 -0.10 0.03 0.00 -2.07 0.00 0.00 59.70 57.58 2hwt h MET 57 Cb 0.69 0.02 -0.00 0.00 -1.87 0.00 0.00 31.60 30.44 2hwt h MET 57 CO 0.04 0.71 0.09 -0.22 1.07 0.00 0.00 176.91 178.60 2hwt h LYS 58 N -0.41 0.00 -0.19 1.72 3.64 -0.61 -0.59 116.57 120.13 2hwt h LYS 58 Ca -0.00 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.35 2hwt h LYS 58 Cb 0.72 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.52 2hwt h LYS 58 CO 0.02 0.00 -0.00 -0.22 -2.27 0.00 0.00 179.45 176.98 2hwt h LYS 59 N 0.00 0.27 0.21 1.90 3.64 -1.30 0.29 116.57 121.57 2hwt h LYS 59 Ca 0.04 -0.04 -0.32 0.00 -1.27 0.00 0.00 60.65 59.06 2hwt h LYS 59 Cb 0.23 -0.05 0.02 0.00 -0.41 0.00 0.00 32.23 32.02 2hwt h LYS 59 CO -0.00 0.30 -1.47 -0.07 -2.27 0.00 0.00 179.45 175.94 2hwt h LEU 60 N 0.27 0.69 -6.21 5.20 4.07 -1.20 -3.40 115.31 114.72 2hwt h LEU 60 Ca 0.06 -0.78 -0.58 0.00 0.08 0.00 0.00 57.88 56.67 2hwt h LEU 60 Cb 0.19 -0.22 -0.39 0.00 1.08 0.00 0.00 40.66 41.31 2hwt h LEU 60 CO 0.00 1.62 -0.99 -0.38 -1.08 0.00 0.00 178.44 177.61 2hwt n ILE 61 N -3.64 -0.56 -2.06 1.22 -0.00 -1.01 -5.09 119.36 108.22 2hwt n ILE 61 Ca -0.16 -3.92 -0.41 0.00 -0.00 0.00 0.00 62.75 58.27 2hwt n ILE 61 Cb 1.08 -1.86 -0.03 0.00 -0.00 0.00 0.00 39.64 38.83 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 -0.81 2.99 0.00 0.38 0.04 1.00 -3.60 135.00 134.99 2hwt s PRO 62 Ca 0.34 0.93 0.00 0.00 0.04 0.00 0.00 61.00 62.31 2hwt s PRO 62 Cb 0.11 -4.28 0.00 0.00 0.04 0.00 0.00 34.50 30.37 2hwt s PRO 62 CO -0.14 -2.29 0.00 0.41 0.04 0.00 0.00 177.00 175.02 2hwt n GLY 63 N 5.53 0.87 3.37 0.56 0.00 -1.26 -5.10 105.19 109.15 2hwt n GLY 63 Ca 0.21 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.04 2hwt n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2hwt s ALA 64 N -1.12 1.99 -0.41 4.61 0.00 -1.24 -4.94 121.76 120.66 2hwt s ALA 64 Ca 0.00 -1.93 -0.18 0.00 0.00 0.00 0.00 51.96 49.85 2hwt s ALA 64 Cb 0.00 0.90 0.02 0.00 0.00 0.00 0.00 23.12 24.04 2hwt s ALA 64 CO 0.00 -0.40 0.51 -1.58 0.00 0.00 0.00 175.76 174.29 2hwt s HIS 65 N -3.57 3.14 0.24 0.00 2.46 -1.17 -4.98 115.29 111.41 2hwt s HIS 65 Ca 0.37 -0.16 0.09 0.00 0.47 0.00 0.00 55.06 55.83 2hwt s HIS 65 Cb 0.08 -3.03 -0.04 0.00 -0.13 0.00 0.00 32.58 29.46 2hwt s HIS 65 CO 0.14 -0.71 0.01 -0.06 -2.47 0.00 0.00 174.74 171.65 2hwt s PHE 66 N 2.39 2.76 -0.24 3.88 0.40 -1.26 -0.87 117.98 125.04 2hwt s PHE 66 Ca 0.16 -0.20 -0.03 0.00 -0.60 0.00 0.00 56.93 56.26 2hwt s PHE 66 Cb -0.16 -1.25 0.13 0.00 0.51 0.00 0.00 43.02 42.25 2hwt s PHE 66 CO 0.15 0.59 0.40 -1.21 0.70 0.00 0.00 175.22 175.85 2hwt s GLU 67 N -3.51 0.36 -0.18 0.44 2.02 -0.48 -4.97 118.70 112.39 2hwt s GLU 67 Ca 0.30 0.66 0.16 0.00 0.02 0.00 0.00 54.97 56.11 2hwt s GLU 67 Cb -0.07 -0.27 0.64 0.00 0.10 0.00 0.00 34.13 34.53 2hwt s GLU 67 CO 0.20 -0.57 1.55 1.17 0.02 0.00 0.00 175.26 177.63 2hwt n LYS 68 N 5.37 3.72 0.00 1.61 4.81 -1.26 -3.09 118.16 129.32 2hwt n LYS 68 Ca -0.04 -2.90 0.11 0.00 -0.87 0.00 0.00 58.31 54.60 2hwt n LYS 68 Cb 0.50 -1.96 0.61 0.00 0.02 0.00 0.00 35.03 34.20 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 0.19 0.49 -2.87 1.64 0.63 -1.26 -4.88 116.66 110.59 2hwt n ARG 69 Ca 0.23 0.04 -0.10 0.00 -0.92 0.00 0.00 57.85 57.11 2hwt n ARG 69 Cb 0.96 -1.50 0.05 0.00 0.45 0.00 0.00 32.46 32.43 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2hwt n ARG 70 N -1.16 -4.02 0.00 -0.14 1.74 -1.26 -4.91 116.66 106.91 2hwt n ARG 70 Ca 0.13 0.51 0.11 0.00 -0.77 0.00 0.00 57.85 57.83 2hwt n ARG 70 Cb 0.13 -4.52 0.57 0.00 -1.02 0.00 0.00 32.46 27.62 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2hwt n GLY 71 N -1.10 -0.95 1.21 -0.13 0.00 -1.26 -3.53 105.19 99.42 2hwt n GLY 71 Ca -0.16 -0.11 -0.04 0.00 0.00 0.00 0.00 46.02 45.71 2hwt n GLY 71 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2hwt n THR 72 N -1.24 0.02 -1.53 2.61 -2.24 -1.26 -5.01 114.28 105.62 2hwt n THR 72 Ca 0.11 -0.31 -0.39 0.00 -2.27 0.00 0.00 64.05 61.19 2hwt n THR 72 Cb 0.16 0.65 -0.06 0.00 -2.10 0.00 0.00 70.33 68.97 2hwt n THR 72 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2hwt n GLN 73 N 0.05 0.87 0.00 -0.78 10.64 -1.23 -0.39 117.38 126.53 2hwt n GLN 73 Ca -0.19 0.05 0.00 0.00 -1.83 0.00 0.00 57.00 55.03 2hwt n GLN 73 Cb 0.81 -2.92 0.00 0.00 -0.86 0.00 0.00 30.24 27.27 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 6.15 3.15 0.11 2.61 0.00 -1.26 -4.83 105.19 111.12 2hwt n GLY 74 Ca 0.43 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.44 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 1.50 0.00 0.00 1.61 4.57 -1.12 -3.08 114.58 118.06 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2hwt h GLU 75 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 2hwt h GLU 75 CO 0.00 0.72 0.00 0.00 -1.18 0.00 0.00 179.01 178.55 2hwt n ALA 76 N -2.31 2.19 0.54 2.92 0.00 -0.66 -1.88 120.51 121.31 2hwt n ALA 76 Ca 0.01 -0.11 0.13 0.00 0.00 0.00 0.00 53.44 53.46 2hwt n ALA 76 Cb 0.79 -1.38 0.32 0.00 0.00 0.00 0.00 19.45 19.18 2hwt n ALA 76 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 9.65 -1.81 -2.82 114.38 119.40 2hwt h ARG 77 Ca 0.00 0.00 -0.06 0.00 -1.10 0.00 0.00 59.98 58.82 2hwt h ARG 77 Cb 0.21 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.78 2hwt h ARG 77 CO 0.00 0.00 -1.21 0.00 2.80 0.00 0.00 179.97 181.56 2hwt n ALA 78 N -1.85 2.56 -0.08 2.80 0.00 -1.08 -4.85 120.51 118.00 2hwt n ALA 78 Ca 0.05 -0.15 -0.16 0.00 0.00 0.00 0.00 53.44 53.18 2hwt n ALA 78 Cb 0.45 0.44 -0.12 0.00 0.00 0.00 0.00 19.45 20.23 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 -0.10 0.00 0.00 0.00 3.20 -1.56 -3.47 116.97 115.04 2hwt h TYR 79 Ca -0.09 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.78 2hwt h TYR 79 Cb 1.09 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.36 2hwt h TYR 79 CO -0.01 1.11 0.00 0.43 -1.64 0.00 0.00 178.16 178.05 2hwt n SER 80 N -4.56 0.00 -3.59 -2.11 7.64 -1.06 -4.63 113.62 105.32 2hwt n SER 80 Ca -0.17 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.48 2hwt n SER 80 Cb 0.53 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.65 2hwt n SER 80 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 2hwt n MET 81 N 0.00 0.52 -3.26 1.43 0.00 -1.26 -4.92 117.12 109.64 2hwt n MET 81 Ca 0.00 -3.30 -0.43 0.00 0.00 0.00 0.00 57.70 53.97 2hwt n MET 81 Cb 0.00 2.08 -0.08 0.00 0.00 0.00 0.00 33.22 35.23 2hwt n MET 81 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 175.97 176.18 2hwt s LYS 82 N -3.44 3.12 0.41 0.03 2.20 -1.26 -4.93 119.74 115.87 2hwt s LYS 82 Ca 0.26 -0.78 0.12 0.00 -0.36 0.00 0.00 55.97 55.21 2hwt s LYS 82 Cb 0.01 -4.01 0.96 0.00 -1.51 0.00 0.00 37.83 33.29 2hwt s LYS 82 CO 0.18 -0.98 1.97 0.93 -0.36 0.00 0.00 175.35 177.09 2hwt h GLU 83 N 8.82 0.48 -0.69 4.03 5.08 -1.92 0.33 114.58 130.70 2hwt h GLU 83 Ca -0.27 -0.03 0.05 0.00 -1.00 0.00 0.00 59.36 58.12 2hwt h GLU 83 Cb 1.10 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 30.20 2hwt h GLU 83 CO 0.86 0.32 0.46 -0.44 -1.00 0.00 0.00 179.01 179.20 2hwt h ASP 84 N 0.49 0.66 -0.34 1.42 5.19 -2.04 -1.69 116.42 120.11 2hwt h ASP 84 Ca 0.30 -0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.71 2hwt h ASP 84 Cb 0.51 -0.14 0.00 0.00 0.18 0.00 0.00 39.33 39.88 2hwt h ASP 84 CO -0.09 0.43 0.00 0.35 -3.12 0.00 0.00 179.24 176.81 2hwt n THR 85 N -4.47 0.76 -3.00 0.35 -2.24 -0.22 -4.99 114.28 100.47 2hwt n THR 85 Ca 0.10 -0.88 -0.38 0.00 -2.27 0.00 0.00 64.05 60.61 2hwt n THR 85 Cb 0.19 0.69 -0.06 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 -1.05 4.48 -0.18 -0.78 3.52 0.98 -2.97 118.95 122.96 2hwt s ARG 86 Ca 0.27 1.10 -0.12 0.00 -0.13 0.00 0.00 55.73 56.84 2hwt s ARG 86 Cb 0.15 -3.12 -0.08 0.00 -1.56 0.00 0.00 34.95 30.34 2hwt s ARG 86 CO 0.20 0.50 -0.28 -0.11 -0.81 0.00 0.00 175.30 174.79 2hwt n LEU 87 N 1.27 1.64 -4.45 -0.88 0.00 0.63 -4.76 117.00 110.45 2hwt n LEU 87 Ca -0.04 0.28 -0.22 0.00 0.00 0.00 0.00 56.01 56.02 2hwt n LEU 87 Cb 0.49 -0.66 -0.09 0.00 0.00 0.00 0.00 43.42 43.17 2hwt n LEU 87 CO 0.45 0.14 -0.22 -0.70 0.00 0.00 0.00 177.39 177.07 2hwt s GLU 88 N -2.53 1.75 0.27 1.96 2.56 0.78 -4.99 118.70 118.51 2hwt s GLU 88 Ca -0.28 -2.03 0.00 0.00 0.00 0.00 0.00 54.97 52.66 2hwt s GLU 88 Cb 0.09 -0.54 0.00 0.00 2.00 0.00 0.00 34.13 35.68 2hwt s GLU 88 CO 0.37 -0.39 0.00 0.41 -0.56 0.00 0.00 175.26 175.09 2hwt n GLY 89 N -0.75 -1.79 3.65 -1.50 0.00 -1.26 -2.94 105.19 100.59 2hwt n GLY 89 Ca -0.03 -1.89 -0.29 0.00 0.00 0.00 0.00 46.02 43.81 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 -0.19 -0.04 1.61 0.04 -1.26 -5.03 135.00 130.13 2hwt s PRO 90 Ca 0.00 0.31 -0.01 0.00 0.04 0.00 0.00 61.00 61.33 2hwt s PRO 90 Cb 0.00 -1.68 0.03 0.00 0.04 0.00 0.00 34.50 32.89 2hwt s PRO 90 CO 0.00 -3.10 0.08 -1.58 0.04 0.00 0.00 177.00 172.44 2hwt s TRP 91 N -2.98 -0.03 -0.05 0.56 0.51 -1.08 -5.02 118.94 110.85 2hwt s TRP 91 Ca 0.67 0.28 0.05 0.00 -2.12 0.00 0.00 56.10 54.99 2hwt s TRP 91 Cb -0.16 -0.25 -0.02 0.00 -0.81 0.00 0.00 33.47 32.23 2hwt s TRP 91 CO 0.57 -0.14 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.44 2hwt s GLU 92 N 1.43 2.50 0.06 4.98 8.01 -1.26 -2.61 118.70 131.81 2hwt s GLU 92 Ca -0.05 -0.84 -0.03 0.00 0.01 0.00 0.00 54.97 54.05 2hwt s GLU 92 Cb -0.12 -2.22 -0.03 0.00 -4.31 0.00 0.00 34.13 27.45 2hwt s GLU 92 CO -0.04 0.47 0.03 0.71 0.01 0.00 0.00 175.26 176.44 2hwt s TYR 93 N -0.37 0.43 0.00 1.61 2.02 -0.11 -5.02 117.35 115.92 2hwt s TYR 93 Ca 0.03 -0.94 0.00 0.00 -0.37 0.00 0.00 57.07 55.78 2hwt s TYR 93 Cb -0.12 -0.30 0.00 0.00 -0.40 0.00 0.00 41.96 41.14 2hwt s TYR 93 CO 0.02 -0.43 0.00 0.41 -1.57 0.00 0.00 175.55 173.98 2hwt n GLY 94 N 0.05 -0.28 0.00 0.71 0.00 -1.26 -1.15 105.19 103.26 2hwt n GLY 94 Ca -0.14 -1.57 0.00 0.00 0.00 0.00 0.00 46.02 44.31 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11