#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 2.20 0.18 0.00 0.52 -1.26 -5.14 118.95 115.46 2hwt s ARG 3 Ca 0.00 -1.27 0.04 0.00 -0.52 0.00 0.00 55.73 53.98 2hwt s ARG 3 Cb 0.00 -2.21 -0.03 0.00 0.52 0.00 0.00 34.95 33.23 2hwt s ARG 3 CO 0.00 0.42 0.28 -0.65 0.02 0.00 0.00 175.30 175.38 2hwt s GLN 4 N -3.06 3.35 0.26 3.54 -0.21 -1.26 -5.13 119.66 117.15 2hwt s GLN 4 Ca 0.27 -0.71 0.11 0.00 0.02 0.00 0.00 55.36 55.06 2hwt s GLN 4 Cb -0.08 -2.88 -0.05 0.00 1.00 0.00 0.00 33.01 31.00 2hwt s GLN 4 CO 0.17 0.48 -0.16 0.14 -2.12 0.00 0.00 175.29 173.80 2hwt s VAL 5 N -1.84 2.69 0.30 1.09 -7.23 -1.26 -5.13 120.40 109.01 2hwt s VAL 5 Ca 0.34 -2.20 -0.14 0.00 -1.81 0.00 0.00 61.98 58.16 2hwt s VAL 5 Cb -0.10 -2.39 -0.09 0.00 0.56 0.00 0.00 36.38 34.36 2hwt s VAL 5 CO 0.28 -0.33 0.70 -0.63 -0.31 0.00 0.00 175.10 174.81 2hwt s ILE 6 N -2.28 4.72 0.62 -0.62 1.09 -1.26 -5.05 121.20 118.42 2hwt s ILE 6 Ca 0.28 0.88 -0.13 0.00 -1.10 0.00 0.00 60.65 60.58 2hwt s ILE 6 Cb -0.06 -3.63 -0.03 0.00 -1.06 0.00 0.00 42.46 37.68 2hwt s ILE 6 CO 0.15 -0.14 1.04 0.00 -0.10 0.00 0.00 174.94 175.90 2hwt s TRP 8 N -2.83 3.13 -0.30 0.00 0.52 0.22 -4.86 118.94 114.83 2hwt s TRP 8 Ca 0.59 -0.88 -0.15 0.00 0.02 0.00 0.00 56.10 55.68 2hwt s TRP 8 Cb -0.13 -2.25 -0.03 0.00 -1.15 0.00 0.00 33.47 29.91 2hwt s TRP 8 CO 0.45 -0.54 0.37 0.00 0.02 0.00 0.00 176.95 177.26 2hwt s PHE 10 N 2.07 0.96 -0.08 0.00 -0.71 -1.23 -0.68 117.98 118.31 2hwt s PHE 10 Ca 0.14 -1.06 -0.01 0.00 -1.04 0.00 0.00 56.93 54.96 2hwt s PHE 10 Cb -0.16 -0.56 0.03 0.00 -1.21 0.00 0.00 43.02 41.12 2hwt s PHE 10 CO 0.11 -0.30 -0.03 0.99 -1.34 0.00 0.00 175.22 174.65 2hwt s THR 11 N -3.79 0.58 -0.22 -4.49 2.01 0.44 -3.55 115.64 106.62 2hwt s THR 11 Ca 0.19 -0.03 -0.05 0.00 0.31 0.00 0.00 61.69 62.11 2hwt s THR 11 Cb 0.07 -0.67 -0.02 0.00 0.01 0.00 0.00 72.50 71.88 2hwt s THR 11 CO -0.00 0.28 -0.00 -0.22 -0.69 0.00 0.00 174.62 173.99 2hwt s LEU 12 N 1.71 3.14 -0.13 4.42 2.96 0.94 -2.84 118.68 128.88 2hwt s LEU 12 Ca 0.02 -0.28 -0.06 0.00 -0.22 0.00 0.00 54.13 53.59 2hwt s LEU 12 Cb -0.13 -1.81 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 2hwt s LEU 12 CO -0.05 0.01 0.07 0.54 -1.32 0.00 0.00 176.35 175.60 2hwt s ASN 13 N 1.34 5.77 -0.97 3.68 4.22 -1.26 -0.11 114.94 127.61 2hwt s ASN 13 Ca 0.04 0.23 -0.11 0.00 -2.14 0.00 0.00 52.86 50.88 2hwt s ASN 13 Cb -0.15 -1.85 -0.00 0.00 1.28 0.00 0.00 41.25 40.53 2hwt s ASN 13 CO 0.00 0.31 0.73 -3.20 -2.04 0.00 0.00 177.10 172.90 2hwt n ASN 14 N 2.61 -5.80 -4.76 3.54 2.85 -1.07 -4.94 115.26 107.68 2hwt n ASN 14 Ca -0.18 -0.79 -0.31 0.00 -0.11 0.00 0.00 54.58 53.19 2hwt n ASN 14 Cb 0.54 -3.41 0.10 0.00 1.24 0.00 0.00 39.78 38.25 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 2hwt s PRO 15 N -5.04 2.18 0.00 1.20 0.04 -1.26 -4.98 135.00 127.15 2hwt s PRO 15 Ca 0.25 1.15 0.17 0.00 0.04 0.00 0.00 61.00 62.60 2hwt s PRO 15 Cb -0.09 -1.89 0.02 0.00 0.04 0.00 0.00 34.50 32.58 2hwt s PRO 15 CO 0.84 -1.69 0.90 1.28 0.04 0.00 0.00 177.00 178.37 2hwt n LEU 16 N -3.55 1.79 -3.64 -3.56 4.77 -1.26 -5.03 117.00 106.52 2hwt n LEU 16 Ca 0.09 -0.81 -0.01 0.00 -0.03 0.00 0.00 56.01 55.25 2hwt n LEU 16 Cb 0.53 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.60 2hwt n LEU 16 CO 0.54 0.34 1.20 -0.94 -1.33 0.00 0.00 177.39 177.19 2hwt s SER 17 N -1.86 -0.00 0.63 -1.43 1.04 -1.26 -5.17 113.70 105.65 2hwt s SER 17 Ca 0.15 -0.00 -0.16 0.00 0.48 0.00 0.00 55.95 56.42 2hwt s SER 17 Cb 0.14 0.00 -0.02 0.00 0.10 0.00 0.00 66.02 66.24 2hwt s SER 17 CO 0.38 -0.01 1.12 -2.16 0.98 0.00 0.00 173.24 173.55 2hwt s PRO 18 N -2.01 2.96 0.84 4.02 0.04 -1.26 -5.04 135.00 134.56 2hwt s PRO 18 Ca 0.12 1.45 -0.12 0.00 0.04 0.00 0.00 61.00 62.50 2hwt s PRO 18 Cb -0.00 -1.97 0.10 0.00 0.04 0.00 0.00 34.50 32.67 2hwt s PRO 18 CO -0.03 -1.13 1.12 -0.51 0.04 0.00 0.00 177.00 176.49 2hwt s LEU 19 N -4.56 2.34 0.13 -3.56 1.43 -1.26 -5.09 118.68 108.12 2hwt s LEU 19 Ca 0.69 1.11 -0.11 0.00 -1.03 0.00 0.00 54.13 54.78 2hwt s LEU 19 Cb -0.21 -3.59 0.01 0.00 0.03 0.00 0.00 46.19 42.42 2hwt s LEU 19 CO 0.37 -2.19 0.29 -0.94 0.23 0.00 0.00 176.35 174.11 2hwt s SER 20 N -4.03 -0.00 0.65 2.29 1.04 -1.26 -5.15 113.70 107.24 2hwt s SER 20 Ca 0.62 -0.65 -0.17 0.00 0.48 0.00 0.00 55.95 56.22 2hwt s SER 20 Cb -0.14 0.42 -0.00 0.00 0.10 0.00 0.00 66.02 66.39 2hwt s SER 20 CO 0.53 -0.84 1.22 -0.22 0.98 0.00 0.00 173.24 174.91 2hwt s LEU 21 N -2.89 3.51 -0.06 2.42 2.96 -1.26 -5.03 118.68 118.33 2hwt s LEU 21 Ca 0.09 2.40 0.04 0.00 -0.22 0.00 0.00 54.13 56.45 2hwt s LEU 21 Cb 0.03 -4.60 -0.02 0.00 0.50 0.00 0.00 46.19 42.11 2hwt s LEU 21 CO -0.07 -1.90 -0.19 -2.28 -1.32 0.00 0.00 176.35 170.59 2hwt s HIS 22 N -1.73 2.59 0.54 5.38 5.65 -1.26 -5.00 115.29 121.46 2hwt s HIS 22 Ca 0.77 -0.42 0.32 0.00 0.25 0.00 0.00 55.06 55.98 2hwt s HIS 22 Cb -0.31 -1.63 1.83 0.00 -1.18 0.00 0.00 32.58 31.29 2hwt s HIS 22 CO 0.39 -0.01 2.22 -0.44 -0.65 0.00 0.00 174.74 176.25 2hwt h ASP 23 N 5.76 0.00 0.21 9.88 5.19 -2.01 -2.37 116.42 133.07 2hwt h ASP 23 Ca -0.39 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 55.67 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 0.50 0.03 -1.71 0.28 -3.12 0.00 0.00 179.24 175.23 2hwt h SER 24 N 0.00 0.65 -2.90 6.45 0.02 -2.00 -3.47 113.55 112.31 2hwt h SER 24 Ca -0.00 -0.92 -0.26 0.00 -0.84 0.00 0.00 61.79 59.77 2hwt h SER 24 Cb 0.12 -0.21 0.12 0.00 0.14 0.00 0.00 62.40 62.56 2hwt h SER 24 CO 0.00 1.77 0.16 1.15 -1.14 0.00 0.00 176.83 178.77 2hwt n MET 25 N -3.61 -1.72 0.00 3.45 0.00 -0.89 -1.97 117.12 112.38 2hwt n MET 25 Ca -0.23 -1.20 0.00 0.00 0.00 0.00 0.00 57.70 56.26 2hwt n MET 25 Cb 1.08 -0.97 0.00 0.00 0.00 0.00 0.00 33.22 33.33 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 -3.28 0.10 -4.14 3.17 4.01 -0.84 -4.61 118.16 112.58 2hwt n LYS 26 Ca 0.10 0.00 -0.16 0.00 -0.51 0.00 0.00 58.31 57.74 2hwt n LYS 26 Cb 0.37 -0.87 -0.12 0.00 -0.51 0.00 0.00 35.03 33.91 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -1.11 0.00 0.00 177.40 175.82 2hwt s TYR 27 N -1.73 0.89 -0.08 2.13 5.04 -1.23 -2.28 117.35 120.09 2hwt s TYR 27 Ca 0.00 -0.44 0.02 0.00 -2.44 0.00 0.00 57.07 54.20 2hwt s TYR 27 Cb 0.00 -0.52 0.02 0.00 0.35 0.00 0.00 41.96 41.80 2hwt s TYR 27 CO 0.00 -0.02 -0.12 -1.17 -1.34 0.00 0.00 175.55 172.90 2hwt s LEU 28 N -1.48 1.55 -0.04 6.97 2.96 0.17 -3.17 118.68 125.64 2hwt s LEU 28 Ca -0.05 -0.32 -0.02 0.00 -0.22 0.00 0.00 54.13 53.52 2hwt s LEU 28 Cb -0.09 -0.87 0.03 0.00 0.50 0.00 0.00 46.19 45.76 2hwt s LEU 28 CO 0.01 -0.01 0.05 -0.69 -1.32 0.00 0.00 176.35 174.39 2hwt s VAL 29 N 0.97 -0.07 0.09 1.68 1.01 -0.78 -0.03 120.40 123.27 2hwt s VAL 29 Ca -0.09 0.37 -0.17 0.00 0.00 0.00 0.00 61.98 62.09 2hwt s VAL 29 Cb -0.15 -0.15 0.04 0.00 0.00 0.00 0.00 36.38 36.11 2hwt s VAL 29 CO -0.00 0.16 0.40 -0.72 0.00 0.00 0.00 175.10 174.95 2hwt s TYR 30 N 1.92 -0.23 0.05 5.22 1.13 -1.07 -0.89 117.35 123.48 2hwt s TYR 30 Ca 0.02 0.03 -0.04 0.00 -1.41 0.00 0.00 57.07 55.67 2hwt s TYR 30 Cb -0.12 0.24 -0.02 0.00 -1.10 0.00 0.00 41.96 40.96 2hwt s TYR 30 CO -0.03 -0.64 0.07 1.14 -2.51 0.00 0.00 175.55 173.57 2hwt s GLN 31 N -3.23 0.63 -0.10 -3.49 1.03 0.16 -2.51 119.66 112.16 2hwt s GLN 31 Ca -0.01 -0.94 -0.14 0.00 0.04 0.00 0.00 55.36 54.32 2hwt s GLN 31 Cb 0.01 0.24 -0.05 0.00 0.03 0.00 0.00 33.01 33.24 2hwt s GLN 31 CO -0.08 -0.15 0.32 0.99 -2.54 0.00 0.00 175.29 173.83 2hwt s THR 32 N -3.22 5.24 0.17 3.63 2.01 -1.19 -2.26 115.64 120.03 2hwt s THR 32 Ca 0.00 0.63 0.07 0.00 0.31 0.00 0.00 61.69 62.70 2hwt s THR 32 Cb 0.03 -3.64 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 2hwt s THR 32 CO -0.07 0.47 -0.15 -1.61 -0.69 0.00 0.00 174.62 172.57 2hwt s GLU 33 N -0.21 1.23 -0.10 4.92 2.02 -0.85 -0.11 118.70 125.60 2hwt s GLU 33 Ca 0.19 -1.46 -0.04 0.00 0.02 0.00 0.00 54.97 53.68 2hwt s GLU 33 Cb -0.14 -1.07 -0.04 0.00 0.10 0.00 0.00 34.13 32.98 2hwt s GLU 33 CO 0.07 0.19 0.07 -1.14 0.02 0.00 0.00 175.26 174.47 2hwt s GLN 34 N -3.26 3.21 0.00 1.61 0.74 -1.12 -2.50 119.66 118.33 2hwt s GLN 34 Ca 0.18 -0.28 0.00 0.00 0.05 0.00 0.00 55.36 55.31 2hwt s GLN 34 Cb -0.02 -2.98 0.00 0.00 1.10 0.00 0.00 33.01 31.10 2hwt s GLN 34 CO 0.05 0.73 0.00 0.41 -0.55 0.00 0.00 175.29 175.94 2hwt n GLY 35 N 2.09 -0.06 3.07 2.59 0.00 -1.26 -4.94 105.19 106.68 2hwt n GLY 35 Ca -0.19 -1.22 -0.17 0.00 0.00 0.00 0.00 46.02 44.43 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 -0.89 -0.95 -1.12 1.61 0.28 -1.26 -4.48 120.64 113.83 2hwt n GLU 36 Ca 0.00 0.97 0.14 0.00 -0.16 0.00 0.00 57.16 58.11 2hwt n GLU 36 Cb 0.00 -1.31 -0.05 0.00 1.43 0.00 0.00 31.44 31.51 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 0.54 -2.92 -0.07 -1.84 0.00 -1.26 -3.97 120.51 110.99 2hwt n ALA 37 Ca -0.04 0.52 0.25 0.00 0.00 0.00 0.00 53.44 54.17 2hwt n ALA 37 Cb 0.53 -1.11 0.72 0.00 0.00 0.00 0.00 19.45 19.59 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 -1.07 0.00 -1.38 0.00 0.00 -2.04 -3.42 103.07 95.16 2hwt h GLY 38 Ca -0.06 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.80 2hwt h GLY 38 CO 0.03 0.00 -0.41 0.70 0.00 0.00 0.00 176.54 176.87 2hwt n ASN 39 N -4.06 -1.72 -4.55 0.19 3.02 -1.25 -4.86 115.26 102.02 2hwt n ASN 39 Ca 0.14 -0.00 -0.26 0.00 -0.03 0.00 0.00 54.58 54.43 2hwt n ASN 39 Cb 0.82 -1.18 -0.11 0.00 -0.61 0.00 0.00 39.78 38.70 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 -2.38 1.96 0.07 2.41 -4.36 -1.26 -3.99 121.20 113.66 2hwt s ILE 40 Ca 0.63 -2.09 0.05 0.00 -0.26 0.00 0.00 60.65 58.97 2hwt s ILE 40 Cb -0.20 -2.78 -0.03 0.00 1.25 0.00 0.00 42.46 40.70 2hwt s ILE 40 CO 0.65 -0.11 -0.14 -1.38 0.24 0.00 0.00 174.94 174.20 2hwt s HIS 41 N -2.77 1.21 -0.19 1.37 -3.43 -1.04 -2.61 115.29 107.83 2hwt s HIS 41 Ca 0.34 -0.47 -0.06 0.00 -0.80 0.00 0.00 55.06 54.06 2hwt s HIS 41 Cb 0.06 -0.68 -0.03 0.00 -1.43 0.00 0.00 32.58 30.50 2hwt s HIS 41 CO 0.16 0.06 0.03 -0.06 -2.00 0.00 0.00 174.74 172.93 2hwt s PHE 42 N -1.37 3.11 0.00 0.38 0.40 0.84 -2.00 117.98 119.35 2hwt s PHE 42 Ca -0.01 -0.24 -0.05 0.00 -0.60 0.00 0.00 56.93 56.03 2hwt s PHE 42 Cb -0.09 -2.08 -0.00 0.00 0.51 0.00 0.00 43.02 41.35 2hwt s PHE 42 CO 0.02 -0.09 0.10 1.14 0.70 0.00 0.00 175.22 177.09 2hwt s GLN 43 N 0.76 0.41 0.00 0.44 0.00 -0.96 -0.04 119.66 120.28 2hwt s GLN 43 Ca 0.01 -0.39 0.00 0.00 -0.00 0.00 0.00 55.36 54.98 2hwt s GLN 43 Cb -0.14 0.17 0.00 0.00 0.00 0.00 0.00 33.01 33.04 2hwt s GLN 43 CO 0.02 -0.09 0.00 0.41 0.00 0.00 0.00 175.29 175.63 2hwt n GLY 44 N 1.64 -0.56 3.26 2.60 0.00 -1.23 -0.66 105.19 110.23 2hwt n GLY 44 Ca -0.22 -0.75 -0.28 0.00 0.00 0.00 0.00 46.02 44.78 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 -3.19 1.98 -0.04 1.61 2.02 -0.07 -3.53 117.35 116.14 2hwt s TYR 45 Ca 0.00 -0.38 -0.00 0.00 -0.37 0.00 0.00 57.07 56.32 2hwt s TYR 45 Cb 0.00 -1.24 0.03 0.00 -0.40 0.00 0.00 41.96 40.35 2hwt s TYR 45 CO 0.00 0.02 0.02 0.42 -1.57 0.00 0.00 175.55 174.44 2hwt s ILE 46 N -0.63 0.10 -0.26 2.71 1.01 -0.85 -1.87 121.20 121.41 2hwt s ILE 46 Ca 0.09 0.19 -0.09 0.00 0.00 0.00 0.00 60.65 60.84 2hwt s ILE 46 Cb -0.09 -0.25 -0.04 0.00 0.01 0.00 0.00 42.46 42.10 2hwt s ILE 46 CO 0.00 0.16 0.11 -1.61 0.00 0.00 0.00 174.94 173.60 2hwt s GLU 47 N 1.40 3.75 0.97 2.79 2.02 -1.19 -0.61 118.70 127.83 2hwt s GLU 47 Ca -0.05 -0.43 -0.16 0.00 0.02 0.00 0.00 54.97 54.35 2hwt s GLU 47 Cb -0.13 -3.44 0.22 0.00 0.10 0.00 0.00 34.13 30.88 2hwt s GLU 47 CO -0.03 -0.19 1.33 -1.33 0.02 0.00 0.00 175.26 175.06 2hwt n MET 48 N 4.97 -1.28 0.17 1.61 2.81 -1.26 -1.98 117.12 122.17 2hwt n MET 48 Ca -0.15 -2.08 -0.16 0.00 -1.81 0.00 0.00 57.70 53.50 2hwt n MET 48 Cb 0.52 -1.36 -0.09 0.00 -0.71 0.00 0.00 33.22 31.58 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 -0.77 0.00 0.03 3.64 -1.65 -3.39 116.57 114.42 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 1.19 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 33.18 2hwt h LYS 49 CO 0.31 -0.52 0.00 1.63 -2.27 0.00 0.00 179.45 178.60 2hwt n LYS 50 N -5.51 0.00 -1.34 1.90 4.76 -1.26 -4.95 118.16 111.76 2hwt n LYS 50 Ca -0.09 0.00 -0.23 0.00 -2.87 0.00 0.00 58.31 55.11 2hwt n LYS 50 Cb 0.42 0.00 -0.06 0.00 -1.84 0.00 0.00 35.03 33.55 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90 2hwt n ARG 51 N -0.95 2.26 -3.80 1.97 0.63 -1.26 -4.87 116.66 110.63 2hwt n ARG 51 Ca 0.00 -2.04 -0.37 0.00 -0.92 0.00 0.00 57.85 54.52 2hwt n ARG 51 Cb 0.00 -2.05 -0.13 0.00 0.45 0.00 0.00 32.46 30.73 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 -1.76 3.77 1.06 5.15 2.01 -1.26 -5.10 115.64 119.51 2hwt s THR 52 Ca 0.56 -0.70 -0.18 0.00 0.31 0.00 0.00 61.69 61.68 2hwt s THR 52 Cb 0.36 -2.91 0.25 0.00 0.01 0.00 0.00 72.50 70.20 2hwt s THR 52 CO -0.16 0.14 1.29 -0.94 -0.69 0.00 0.00 174.62 174.26 2hwt s SER 53 N 1.48 2.19 0.54 3.53 1.04 -1.26 -4.83 113.70 116.39 2hwt s SER 53 Ca 0.03 0.24 0.30 0.00 0.48 0.00 0.00 55.95 56.99 2hwt s SER 53 Cb -0.17 -0.22 1.46 0.00 0.10 0.00 0.00 66.02 67.19 2hwt s SER 53 CO 0.01 -3.31 1.92 0.25 0.98 0.00 0.00 173.24 173.10 2hwt h LEU 54 N -2.04 0.00 -1.68 2.42 5.85 -2.00 0.12 115.31 117.98 2hwt h LEU 54 Ca -0.44 0.00 0.16 0.00 0.84 0.00 0.00 57.88 58.45 2hwt h LEU 54 Cb 1.23 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.21 2hwt h LEU 54 CO 0.30 0.00 0.50 0.00 -0.34 0.00 0.00 178.44 178.91 2hwt h ALA 55 N 1.60 2.25 -0.19 1.25 0.00 -1.98 0.24 119.26 122.44 2hwt h ALA 55 Ca 0.36 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.20 2hwt h ALA 55 Cb 1.47 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.23 2hwt h ALA 55 CO -0.00 -0.46 -0.14 0.78 0.00 0.00 0.00 179.25 179.43 2hwt h GLY 56 N 0.31 0.47 0.53 0.00 0.00 -1.08 -2.32 103.07 100.98 2hwt h GLY 56 Ca 0.37 -0.45 -0.04 0.00 0.00 0.00 0.00 47.33 47.21 2hwt h GLY 56 CO -0.10 0.41 -0.12 -0.33 0.00 0.00 0.00 176.54 176.39 2hwt h MET 57 N 0.10 0.16 -0.50 4.80 2.07 -1.38 -3.16 114.93 117.03 2hwt h MET 57 Ca 0.04 -0.11 0.13 0.00 -2.07 0.00 0.00 59.70 57.68 2hwt h MET 57 Cb 0.65 0.02 -0.02 0.00 -1.87 0.00 0.00 31.60 30.38 2hwt h MET 57 CO 0.04 0.73 0.35 -0.22 1.07 0.00 0.00 176.91 178.88 2hwt h LYS 58 N -0.38 0.08 -0.25 1.72 3.64 -0.65 0.58 116.57 121.31 2hwt h LYS 58 Ca -0.00 -0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.39 2hwt h LYS 58 Cb 0.74 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 2hwt h LYS 58 CO 0.03 0.05 0.17 -0.22 -2.27 0.00 0.00 179.45 177.21 2hwt h LYS 59 N 0.09 0.28 0.21 1.90 3.64 -1.37 0.32 116.57 121.64 2hwt h LYS 59 Ca 0.24 -0.02 -0.32 0.00 -1.27 0.00 0.00 60.65 59.28 2hwt h LYS 59 Cb 0.82 -0.06 0.03 0.00 -0.41 0.00 0.00 32.23 32.61 2hwt h LYS 59 CO -0.02 0.18 -1.46 -0.07 -2.27 0.00 0.00 179.45 175.82 2hwt h LEU 60 N 0.28 0.70 -6.25 5.20 4.07 -0.98 -3.40 115.31 114.93 2hwt h LEU 60 Ca 0.10 -0.78 -0.58 0.00 0.08 0.00 0.00 57.88 56.69 2hwt h LEU 60 Cb 0.04 -0.23 -0.39 0.00 1.08 0.00 0.00 40.66 41.17 2hwt h LEU 60 CO -0.02 1.62 -0.99 -0.38 -1.08 0.00 0.00 178.44 177.59 2hwt n ILE 61 N -3.65 -0.66 -2.08 1.22 -0.00 -0.86 -5.09 119.36 108.25 2hwt n ILE 61 Ca -0.16 -3.84 -0.42 0.00 -0.00 0.00 0.00 62.75 58.34 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 -0.67 3.20 0.00 0.38 0.04 0.11 -3.62 135.00 134.43 2hwt s PRO 62 Ca 0.34 1.12 0.00 0.00 0.04 0.00 0.00 61.00 62.50 2hwt s PRO 62 Cb 0.09 -4.22 0.00 0.00 0.04 0.00 0.00 34.50 30.42 2hwt s PRO 62 CO -0.15 -2.03 0.00 0.41 0.04 0.00 0.00 177.00 175.27 2hwt n GLY 63 N 5.43 1.07 3.31 0.56 0.00 -1.26 -5.11 105.19 109.20 2hwt n GLY 63 Ca 0.21 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.66 1.71 -0.38 4.61 0.00 -1.24 -4.93 121.76 119.88 2hwt s ALA 64 Ca 0.00 -1.85 -0.18 0.00 0.00 0.00 0.00 51.96 49.94 2hwt s ALA 64 Cb 0.00 0.97 0.00 0.00 0.00 0.00 0.00 23.12 24.10 2hwt s ALA 64 CO 0.00 -0.43 0.49 -1.58 0.00 0.00 0.00 175.76 174.23 2hwt s HIS 65 N -3.72 3.17 0.25 0.00 2.46 -1.13 -4.97 115.29 111.34 2hwt s HIS 65 Ca 0.36 -0.02 0.09 0.00 0.47 0.00 0.00 55.06 55.97 2hwt s HIS 65 Cb 0.08 -2.93 -0.04 0.00 -0.13 0.00 0.00 32.58 29.55 2hwt s HIS 65 CO 0.13 -0.61 -0.02 -0.06 -2.47 0.00 0.00 174.74 171.71 2hwt s PHE 66 N 2.33 2.70 -0.25 3.88 0.40 -1.26 -0.42 117.98 125.35 2hwt s PHE 66 Ca 0.16 -0.22 -0.03 0.00 -0.60 0.00 0.00 56.93 56.25 2hwt s PHE 66 Cb -0.16 -1.22 0.14 0.00 0.51 0.00 0.00 43.02 42.29 2hwt s PHE 66 CO 0.14 0.60 0.45 -2.00 0.70 0.00 0.00 175.22 175.11 2hwt s GLU 67 N -3.49 0.41 -0.18 0.44 2.12 0.14 -4.95 118.70 113.19 2hwt s GLU 67 Ca 0.30 0.76 0.16 0.00 0.36 0.00 0.00 54.97 56.55 2hwt s GLU 67 Cb -0.07 -0.05 0.45 0.00 0.26 0.00 0.00 34.13 34.72 2hwt s GLU 67 CO 0.19 -0.57 1.34 1.17 -0.54 0.00 0.00 175.26 176.85 2hwt n LYS 68 N 5.39 2.23 -0.03 4.30 4.81 -1.26 -2.73 118.16 130.87 2hwt n LYS 68 Ca -0.04 -2.82 0.07 0.00 -0.87 0.00 0.00 58.31 54.65 2hwt n LYS 68 Cb 0.50 -1.73 0.33 0.00 0.02 0.00 0.00 35.03 34.15 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 -0.90 1.22 -2.36 1.64 0.63 -1.26 -4.90 116.66 110.73 2hwt n ARG 69 Ca 0.21 -0.34 -0.05 0.00 -0.92 0.00 0.00 57.85 56.75 2hwt n ARG 69 Cb 0.83 -1.23 0.02 0.00 0.45 0.00 0.00 32.46 32.53 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 -0.37 -0.99 0.26 -0.14 0.63 -1.26 -4.92 116.66 109.88 2hwt n ARG 70 Ca 0.10 0.62 0.12 0.00 -0.92 0.00 0.00 57.85 57.77 2hwt n ARG 70 Cb 0.12 -3.70 0.76 0.00 0.45 0.00 0.00 32.46 30.10 2hwt n ARG 70 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 2hwt h GLY 71 N -0.30 0.00 -2.65 5.14 0.00 -1.90 -3.37 103.07 99.99 2hwt h GLY 71 Ca -0.21 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 2hwt h GLY 71 CO 0.20 0.00 -0.03 -0.37 0.00 0.00 0.00 176.54 176.34 2hwt n THR 72 N -4.22 0.00 -1.55 4.70 5.66 -1.26 -5.12 114.28 112.49 2hwt n THR 72 Ca -0.02 -0.09 -0.52 0.00 -3.05 0.00 0.00 64.05 60.37 2hwt n THR 72 Cb 0.12 0.42 -0.05 0.00 -1.55 0.00 0.00 70.33 69.26 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 2hwt n GLN 73 N -0.14 0.82 0.00 1.09 0.00 -1.26 -2.69 117.38 115.20 2hwt n GLN 73 Ca -0.03 0.29 0.00 0.00 -0.00 0.00 0.00 57.00 57.27 2hwt n GLN 73 Cb 0.48 -1.79 0.00 0.00 0.00 0.00 0.00 30.24 28.93 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2hwt n GLY 74 N 2.04 1.39 0.33 1.69 0.00 -1.26 -4.68 105.19 104.70 2hwt n GLY 74 Ca 0.17 -0.75 0.17 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.03 0.70 114.58 119.66 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 1.79 1.00 0.00 2.92 0.00 -1.78 -1.50 119.26 121.69 2hwt h ALA 76 Ca 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 2hwt h ALA 76 Cb 0.43 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 2hwt h ALA 76 CO -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 179.25 179.24 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.47 -1.15 -2.48 114.38 113.22 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 0.09 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.41 2hwt h ARG 77 CO 0.00 0.01 -1.50 0.00 0.56 0.00 0.00 179.97 179.04 2hwt n ALA 78 N -2.10 2.58 0.23 0.04 0.00 -0.57 -4.62 120.51 116.07 2hwt n ALA 78 Ca -0.01 -0.31 -0.15 0.00 0.00 0.00 0.00 53.44 52.96 2hwt n ALA 78 Cb 0.18 -0.44 -0.08 0.00 0.00 0.00 0.00 19.45 19.11 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 -0.67 -6.34 0.00 5.03 -1.33 -3.47 116.97 110.19 2hwt h TYR 79 Ca 0.00 -0.00 -0.43 0.00 2.58 0.00 0.00 58.73 60.88 2hwt h TYR 79 Cb 0.56 0.24 0.05 0.00 1.55 0.00 0.00 36.73 39.13 2hwt h TYR 79 CO 0.00 -0.39 -0.88 -1.13 -1.32 0.00 0.00 178.16 174.44 2hwt n SER 80 N -5.39 -5.33 -1.37 -2.11 3.41 -1.21 -4.63 113.62 97.01 2hwt n SER 80 Ca -0.10 -0.96 0.18 0.00 -0.26 0.00 0.00 58.87 57.73 2hwt n SER 80 Cb 0.29 -3.01 -0.06 0.00 -0.26 0.00 0.00 64.21 61.18 2hwt n SER 80 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 2hwt n MET 81 N -3.82 -2.87 -2.86 4.33 0.00 -1.26 -4.73 117.12 105.91 2hwt n MET 81 Ca -0.12 2.03 -0.41 0.00 0.00 0.00 0.00 57.70 59.20 2hwt n MET 81 Cb 0.59 -3.45 -0.04 0.00 0.00 0.00 0.00 33.22 30.32 2hwt n MET 81 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 175.97 176.12 2hwt s LYS 82 N -2.73 4.45 0.32 0.03 1.02 -1.26 -4.95 119.74 116.62 2hwt s LYS 82 Ca 0.00 1.14 0.05 0.00 0.02 0.00 0.00 55.97 57.18 2hwt s LYS 82 Cb 0.00 -3.49 0.56 0.00 -0.52 0.00 0.00 37.83 34.39 2hwt s LYS 82 CO 0.00 -0.09 1.83 0.93 -0.92 0.00 0.00 175.35 177.09 2hwt h GLU 83 N 6.92 0.46 -0.83 1.68 5.08 -1.87 0.37 114.58 126.39 2hwt h GLU 83 Ca -0.38 -0.12 0.10 0.00 -1.00 0.00 0.00 59.36 57.96 2hwt h GLU 83 Cb 1.19 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 30.32 2hwt h GLU 83 CO 0.78 0.57 0.54 0.22 -1.00 0.00 0.00 179.01 180.12 2hwt h ASP 84 N 0.43 0.69 -0.25 1.42 3.58 -2.00 -1.79 116.42 118.50 2hwt h ASP 84 Ca 0.08 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.55 2hwt h ASP 84 Cb 0.46 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 41.39 2hwt h ASP 84 CO 0.03 0.40 0.00 0.35 -2.88 0.00 0.00 179.24 177.14 2hwt n THR 85 N -4.52 0.92 -2.12 2.25 -2.24 -1.00 -5.00 114.28 102.58 2hwt n THR 85 Ca 0.14 -0.96 -0.42 0.00 -2.27 0.00 0.00 64.05 60.54 2hwt n THR 85 Cb 0.34 0.56 -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 -0.98 4.19 -0.18 -0.78 3.52 0.13 -2.81 118.95 122.04 2hwt s ARG 86 Ca 0.17 2.04 -0.17 0.00 -0.13 0.00 0.00 55.73 57.65 2hwt s ARG 86 Cb 0.09 -3.93 -0.06 0.00 -1.56 0.00 0.00 34.95 29.50 2hwt s ARG 86 CO 0.12 -0.81 -0.32 -0.11 -0.81 0.00 0.00 175.30 173.37 2hwt n LEU 87 N 6.99 1.92 -4.50 -0.88 0.00 -0.57 -4.90 117.00 115.06 2hwt n LEU 87 Ca 0.16 0.37 -0.24 0.00 0.00 0.00 0.00 56.01 56.30 2hwt n LEU 87 Cb 0.43 -0.76 -0.09 0.00 0.00 0.00 0.00 43.42 43.00 2hwt n LEU 87 CO 0.61 -0.27 -0.23 -0.70 0.00 0.00 0.00 177.39 176.80 2hwt s GLU 88 N -2.80 1.82 0.61 1.96 2.12 0.85 -4.99 118.70 118.26 2hwt s GLU 88 Ca -0.27 -2.08 0.00 0.00 0.36 0.00 0.00 54.97 52.98 2hwt s GLU 88 Cb 0.04 -0.76 0.00 0.00 0.26 0.00 0.00 34.13 33.67 2hwt s GLU 88 CO 0.40 -0.35 0.00 0.41 -0.54 0.00 0.00 175.26 175.18 2hwt n GLY 89 N -0.83 -1.89 3.64 -1.50 0.00 -1.26 -3.14 105.19 100.21 2hwt n GLY 89 Ca -0.05 -1.70 -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 -0.21 -0.02 1.61 0.04 -1.26 -5.03 135.00 130.12 2hwt s PRO 90 Ca 0.00 0.30 -0.01 0.00 0.04 0.00 0.00 61.00 61.33 2hwt s PRO 90 Cb 0.00 -1.68 0.02 0.00 0.04 0.00 0.00 34.50 32.88 2hwt s PRO 90 CO 0.00 -3.12 0.05 -1.58 0.04 0.00 0.00 177.00 172.39 2hwt s TRP 91 N -2.97 -0.03 -0.05 0.56 0.51 -1.04 -5.01 118.94 110.90 2hwt s TRP 91 Ca 0.67 0.15 0.06 0.00 -2.12 0.00 0.00 56.10 54.86 2hwt s TRP 91 Cb -0.16 -0.09 -0.02 0.00 -0.81 0.00 0.00 33.47 32.40 2hwt s TRP 91 CO 0.57 -0.06 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.51 2hwt s GLU 92 N 0.54 2.45 0.07 4.98 2.02 -1.26 -2.59 118.70 124.91 2hwt s GLU 92 Ca -0.04 -0.86 -0.03 0.00 0.02 0.00 0.00 54.97 54.06 2hwt s GLU 92 Cb -0.06 -2.19 -0.03 0.00 0.10 0.00 0.00 34.13 31.95 2hwt s GLU 92 CO -0.02 0.48 0.04 0.71 0.02 0.00 0.00 175.26 176.49 2hwt s TYR 93 N -0.38 0.46 0.00 1.61 2.02 0.96 -5.00 117.35 117.01 2hwt s TYR 93 Ca 0.03 -0.96 0.00 0.00 -0.37 0.00 0.00 57.07 55.77 2hwt s TYR 93 Cb -0.12 -0.31 0.00 0.00 -0.40 0.00 0.00 41.96 41.13 2hwt s TYR 93 CO 0.02 -0.45 0.00 0.41 -1.57 0.00 0.00 175.55 173.96 2hwt n GLY 94 N 0.04 -0.17 0.00 0.71 0.00 -1.26 -0.65 105.19 103.85 2hwt n GLY 94 Ca -0.13 -1.57 0.00 0.00 0.00 0.00 0.00 46.02 44.32 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11