#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt s ARG 3 N 0.00 0.55 0.05 0.00 0.52 -1.26 -5.15 118.95 113.66 2hwt s ARG 3 Ca 0.00 0.04 0.04 0.00 -0.52 0.00 0.00 55.73 55.29 2hwt s ARG 3 Cb 0.00 -0.75 -0.04 0.00 0.52 0.00 0.00 34.95 34.68 2hwt s ARG 3 CO 0.00 -0.18 -0.03 1.14 0.02 0.00 0.00 175.30 176.26 2hwt s GLN 4 N 1.33 2.57 0.25 3.54 -2.07 -1.26 -5.13 119.66 118.89 2hwt s GLN 4 Ca -0.05 -0.77 0.11 0.00 -1.82 0.00 0.00 55.36 52.83 2hwt s GLN 4 Cb -0.13 -2.54 -0.05 0.00 -1.09 0.00 0.00 33.01 29.20 2hwt s GLN 4 CO -0.02 0.57 -0.15 0.14 -1.32 0.00 0.00 175.29 174.51 2hwt s VAL 5 N -1.17 2.76 0.30 3.63 -7.23 -1.26 -5.13 120.40 112.30 2hwt s VAL 5 Ca 0.22 -2.16 -0.14 0.00 -1.81 0.00 0.00 61.98 58.09 2hwt s VAL 5 Cb -0.11 -2.43 -0.09 0.00 0.56 0.00 0.00 36.38 34.31 2hwt s VAL 5 CO 0.13 -0.32 0.70 -0.63 -0.31 0.00 0.00 175.10 174.67 2hwt s ILE 6 N -2.26 4.73 0.57 -0.62 1.09 -1.26 -5.06 121.20 118.39 2hwt s ILE 6 Ca 0.28 0.85 -0.15 0.00 -1.10 0.00 0.00 60.65 60.53 2hwt s ILE 6 Cb -0.06 -3.61 -0.05 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.15 -0.17 1.02 0.00 -0.10 0.00 0.00 174.94 175.85 2hwt s TRP 8 N -2.63 3.14 -0.25 0.00 0.52 0.87 -4.78 118.94 115.81 2hwt s TRP 8 Ca 0.60 -0.85 -0.12 0.00 0.02 0.00 0.00 56.10 55.75 2hwt s TRP 8 Cb -0.13 -2.27 -0.05 0.00 -1.15 0.00 0.00 33.47 29.88 2hwt s TRP 8 CO 0.37 -0.53 0.25 0.00 0.02 0.00 0.00 176.95 177.06 2hwt s PHE 10 N 1.45 0.64 -0.10 0.00 -0.71 -1.23 -1.11 117.98 116.93 2hwt s PHE 10 Ca 0.11 -1.03 0.01 0.00 -1.04 0.00 0.00 56.93 54.98 2hwt s PHE 10 Cb -0.15 -0.31 0.02 0.00 -1.21 0.00 0.00 43.02 41.38 2hwt s PHE 10 CO 0.08 -0.58 -0.11 0.99 -1.34 0.00 0.00 175.22 174.25 2hwt s THR 11 N -4.00 1.21 -0.25 -4.49 2.01 -0.37 -3.79 115.64 105.95 2hwt s THR 11 Ca 0.20 -0.45 -0.06 0.00 0.31 0.00 0.00 61.69 61.68 2hwt s THR 11 Cb 0.06 -1.15 -0.01 0.00 0.01 0.00 0.00 72.50 71.41 2hwt s THR 11 CO -0.00 0.39 0.03 -0.22 -0.69 0.00 0.00 174.62 174.13 2hwt s LEU 12 N 1.20 3.35 -0.15 4.42 2.96 0.28 -3.10 118.68 127.64 2hwt s LEU 12 Ca -0.04 -0.40 -0.05 0.00 -0.22 0.00 0.00 54.13 53.42 2hwt s LEU 12 Cb -0.14 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.67 2hwt s LEU 12 CO -0.03 -0.07 0.05 0.20 -1.32 0.00 0.00 176.35 175.17 2hwt s ASN 13 N 1.54 5.54 -1.05 3.68 0.01 -1.26 -0.04 114.94 123.36 2hwt s ASN 13 Ca 0.05 0.13 -0.16 0.00 -0.71 0.00 0.00 52.86 52.17 2hwt s ASN 13 Cb -0.15 -1.83 -0.00 0.00 0.41 0.00 0.00 41.25 39.67 2hwt s ASN 13 CO 0.01 0.26 0.75 0.59 -1.51 0.00 0.00 177.10 177.20 2hwt n ASN 14 N 2.95 -5.50 -4.77 -1.22 3.02 -1.06 -4.90 115.26 103.78 2hwt n ASN 14 Ca -0.18 -0.92 -0.39 0.00 -0.03 0.00 0.00 54.58 53.06 2hwt n ASN 14 Cb 0.53 -3.25 -0.02 0.00 -0.61 0.00 0.00 39.78 36.43 2hwt n ASN 14 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 2hwt s PRO 15 N -5.56 4.22 0.00 3.52 0.04 -1.26 -4.93 135.00 131.03 2hwt s PRO 15 Ca 0.35 1.96 0.29 0.00 0.04 0.00 0.00 61.00 63.64 2hwt s PRO 15 Cb -0.13 -2.87 1.31 0.00 0.04 0.00 0.00 34.50 32.85 2hwt s PRO 15 CO 0.86 -0.21 1.91 1.28 0.04 0.00 0.00 177.00 180.88 2hwt n LEU 16 N 0.45 0.45 -3.64 -3.56 4.32 -1.26 -4.92 117.00 108.84 2hwt n LEU 16 Ca 0.02 -0.01 -0.02 0.00 -0.02 0.00 0.00 56.01 55.99 2hwt n LEU 16 Cb 0.45 -0.16 -0.02 0.00 -1.62 0.00 0.00 43.42 42.07 2hwt n LEU 16 CO 0.54 0.08 1.19 -0.94 -1.22 0.00 0.00 177.39 177.04 2hwt s SER 17 N -2.40 -0.01 0.64 -1.43 1.04 -1.26 -5.17 113.70 105.11 2hwt s SER 17 Ca 0.32 -0.00 -0.16 0.00 0.48 0.00 0.00 55.95 56.59 2hwt s SER 17 Cb 0.20 0.01 -0.01 0.00 0.10 0.00 0.00 66.02 66.32 2hwt s SER 17 CO 0.45 -0.02 1.11 -2.16 0.98 0.00 0.00 173.24 173.61 2hwt s PRO 18 N -2.03 2.92 0.85 4.02 0.04 -1.26 -5.02 135.00 134.51 2hwt s PRO 18 Ca 0.12 1.43 -0.11 0.00 0.04 0.00 0.00 61.00 62.48 2hwt s PRO 18 Cb -0.00 -1.96 0.10 0.00 0.04 0.00 0.00 34.50 32.68 2hwt s PRO 18 CO -0.03 -1.16 1.09 -0.51 0.04 0.00 0.00 177.00 176.43 2hwt s LEU 19 N -4.65 2.55 0.04 -3.56 1.43 -1.26 -5.07 118.68 108.15 2hwt s LEU 19 Ca 0.68 1.62 -0.13 0.00 -1.03 0.00 0.00 54.13 55.27 2hwt s LEU 19 Cb -0.21 -4.14 0.02 0.00 0.03 0.00 0.00 46.19 41.88 2hwt s LEU 19 CO 0.39 -2.42 0.28 -0.94 0.23 0.00 0.00 176.35 173.89 2hwt s SER 20 N -3.40 -0.10 0.68 2.29 1.04 -1.26 -5.15 113.70 107.80 2hwt s SER 20 Ca 0.63 -0.20 -0.17 0.00 0.48 0.00 0.00 55.95 56.69 2hwt s SER 20 Cb -0.18 0.34 -0.03 0.00 0.10 0.00 0.00 66.02 66.25 2hwt s SER 20 CO 0.57 -0.58 0.82 -0.11 0.98 0.00 0.00 173.24 174.91 2hwt n LEU 21 N 0.68 2.66 -4.15 2.42 7.94 -1.26 -5.01 117.00 120.29 2hwt n LEU 21 Ca -0.19 0.69 -0.30 0.00 -1.11 0.00 0.00 56.01 55.10 2hwt n LEU 21 Cb 0.59 -1.33 -0.17 0.00 0.53 0.00 0.00 43.42 43.04 2hwt n LEU 21 CO 0.21 -2.36 -0.53 -2.28 -1.11 0.00 0.00 177.39 171.33 2hwt s HIS 22 N -1.75 2.28 0.61 1.96 5.65 -1.26 -5.00 115.29 117.79 2hwt s HIS 22 Ca 0.72 -1.00 0.30 0.00 0.25 0.00 0.00 55.06 55.33 2hwt s HIS 22 Cb -0.37 -1.57 1.62 0.00 -1.18 0.00 0.00 32.58 31.08 2hwt s HIS 22 CO 0.51 -0.44 1.99 -0.44 -0.65 0.00 0.00 174.74 175.71 2hwt h ASP 23 N 7.01 0.00 0.18 9.88 3.32 -2.01 -0.50 116.42 134.30 2hwt h ASP 23 Ca -0.26 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 56.50 2hwt h ASP 23 Cb 1.21 0.00 0.02 0.00 0.22 0.00 0.00 39.33 40.78 2hwt h ASP 23 CO 0.49 0.00 -1.38 -1.28 -1.72 0.00 0.00 179.24 175.36 2hwt h SER 24 N 0.00 0.60 -2.95 6.45 0.87 -2.00 -3.47 113.55 113.05 2hwt h SER 24 Ca 0.11 -0.92 -0.24 0.00 -1.23 0.00 0.00 61.79 59.50 2hwt h SER 24 Cb 0.76 -0.20 0.10 0.00 -0.44 0.00 0.00 62.40 62.63 2hwt h SER 24 CO -0.00 1.64 0.20 1.15 -0.53 0.00 0.00 176.83 179.29 2hwt n MET 25 N -3.83 -1.10 0.00 2.24 0.00 -0.20 -1.86 117.12 112.37 2hwt n MET 25 Ca -0.20 -1.15 0.00 0.00 0.00 0.00 0.00 57.70 56.35 2hwt n MET 25 Cb 0.99 -0.83 0.00 0.00 0.00 0.00 0.00 33.22 33.38 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 -2.82 0.35 -4.08 3.17 5.02 -0.96 -4.62 118.16 114.22 2hwt n LYS 26 Ca 0.09 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.25 2hwt n LYS 26 Cb 0.34 -0.90 -0.11 0.00 -0.02 0.00 0.00 35.03 34.33 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 -1.81 0.75 -0.07 2.13 5.04 -1.23 -1.77 117.35 120.38 2hwt s TYR 27 Ca 0.00 -0.52 0.01 0.00 -2.44 0.00 0.00 57.07 54.12 2hwt s TYR 27 Cb 0.00 -0.44 0.02 0.00 0.35 0.00 0.00 41.96 41.89 2hwt s TYR 27 CO 0.00 -0.07 -0.08 -1.17 -1.34 0.00 0.00 175.55 172.88 2hwt s LEU 28 N -1.70 1.38 -0.05 6.97 2.96 0.51 -3.38 118.68 125.37 2hwt s LEU 28 Ca -0.08 -0.25 -0.01 0.00 -0.22 0.00 0.00 54.13 53.58 2hwt s LEU 28 Cb -0.09 -0.72 0.03 0.00 0.50 0.00 0.00 46.19 45.91 2hwt s LEU 28 CO 0.00 -0.04 0.03 -0.69 -1.32 0.00 0.00 176.35 174.33 2hwt s VAL 29 N 1.09 0.11 0.07 1.68 1.01 -1.03 -0.12 120.40 123.21 2hwt s VAL 29 Ca -0.07 0.26 -0.18 0.00 0.00 0.00 0.00 61.98 61.99 2hwt s VAL 29 Cb -0.14 -0.30 0.04 0.00 0.00 0.00 0.00 36.38 35.97 2hwt s VAL 29 CO -0.01 0.20 0.41 -0.72 0.00 0.00 0.00 175.10 174.98 2hwt s TYR 30 N 1.87 -0.25 0.04 5.22 1.13 -1.00 -1.74 117.35 122.63 2hwt s TYR 30 Ca 0.02 0.12 -0.01 0.00 -1.41 0.00 0.00 57.07 55.79 2hwt s TYR 30 Cb -0.12 0.24 -0.03 0.00 -1.10 0.00 0.00 41.96 40.94 2hwt s TYR 30 CO -0.04 -0.62 -0.03 -0.65 -2.51 0.00 0.00 175.55 171.71 2hwt s GLN 31 N -2.92 0.53 -0.15 -3.49 -0.21 -0.24 -2.50 119.66 110.68 2hwt s GLN 31 Ca -0.03 -1.03 -0.12 0.00 0.02 0.00 0.00 55.36 54.20 2hwt s GLN 31 Cb 0.00 0.18 -0.05 0.00 1.00 0.00 0.00 33.01 34.15 2hwt s GLN 31 CO -0.06 -0.09 0.24 0.99 -2.12 0.00 0.00 175.29 174.25 2hwt s THR 32 N -3.18 5.34 0.24 -0.19 2.01 -1.15 -0.77 115.64 117.94 2hwt s THR 32 Ca 0.00 0.43 0.10 0.00 0.31 0.00 0.00 61.69 62.53 2hwt s THR 32 Cb 0.03 -3.56 -0.05 0.00 0.01 0.00 0.00 72.50 68.92 2hwt s THR 32 CO -0.07 0.45 -0.17 -1.61 -0.69 0.00 0.00 174.62 172.52 2hwt s GLU 33 N 0.13 1.51 -0.22 4.92 2.02 -0.23 -0.11 118.70 126.72 2hwt s GLU 33 Ca 0.15 -1.68 -0.10 0.00 0.02 0.00 0.00 54.97 53.36 2hwt s GLU 33 Cb -0.13 -1.45 -0.05 0.00 0.10 0.00 0.00 34.13 32.60 2hwt s GLU 33 CO 0.03 0.26 0.13 -1.14 0.02 0.00 0.00 175.26 174.56 2hwt s GLN 34 N -3.57 4.09 0.00 1.61 -0.44 -0.96 -2.66 119.66 117.73 2hwt s GLN 34 Ca 0.26 -0.27 0.00 0.00 -2.50 0.00 0.00 55.36 52.85 2hwt s GLN 34 Cb -0.03 -3.44 0.00 0.00 -1.64 0.00 0.00 33.01 27.90 2hwt s GLN 34 CO 0.11 0.18 0.00 0.41 0.50 0.00 0.00 175.29 176.49 2hwt n GLY 35 N 3.89 3.56 1.92 2.59 0.00 -1.26 -4.95 105.19 110.93 2hwt n GLY 35 Ca -0.16 -1.18 0.00 0.00 0.00 0.00 0.00 46.02 44.69 2hwt n GLY 35 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2hwt n GLU 36 N -1.43 -4.85 -0.44 1.61 4.07 -1.26 -4.52 120.64 113.82 2hwt n GLU 36 Ca 0.00 3.51 0.06 0.00 -0.06 0.00 0.00 57.16 60.67 2hwt n GLU 36 Cb 0.00 -3.81 -0.01 0.00 -0.06 0.00 0.00 31.44 27.56 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2hwt n ALA 37 N 1.66 -1.43 1.75 4.31 0.00 -1.26 -3.83 120.51 121.71 2hwt n ALA 37 Ca 0.00 0.14 0.15 0.00 0.00 0.00 0.00 53.44 53.73 2hwt n ALA 37 Cb 0.00 -0.46 0.74 0.00 0.00 0.00 0.00 19.45 19.73 2hwt n ALA 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hwt n GLY 38 N -1.35 -0.52 0.00 0.00 0.00 -1.26 -4.87 105.19 97.19 2hwt n GLY 38 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.70 2hwt n GLY 38 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2hwt n ASN 39 N -0.44 0.09 -4.68 1.61 3.02 -1.25 -5.07 115.26 108.54 2hwt n ASN 39 Ca 0.21 -0.98 -0.25 0.00 -0.03 0.00 0.00 54.58 53.54 2hwt n ASN 39 Cb 0.23 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.32 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 0.94 2.52 0.04 2.41 -4.36 -1.26 -4.34 121.20 117.15 2hwt s ILE 40 Ca 0.00 -1.84 0.05 0.00 -0.26 0.00 0.00 60.65 58.60 2hwt s ILE 40 Cb 0.00 -2.91 -0.02 0.00 1.25 0.00 0.00 42.46 40.78 2hwt s ILE 40 CO 0.00 -0.11 -0.14 -1.38 0.24 0.00 0.00 174.94 173.55 2hwt s HIS 41 N -2.55 1.22 -0.10 1.37 -3.43 -1.09 -2.57 115.29 108.15 2hwt s HIS 41 Ca 0.37 -0.37 -0.10 0.00 -0.80 0.00 0.00 55.06 54.17 2hwt s HIS 41 Cb 0.02 -0.72 -0.05 0.00 -1.43 0.00 0.00 32.58 30.40 2hwt s HIS 41 CO 0.21 0.04 0.22 -0.06 -2.00 0.00 0.00 174.74 173.15 2hwt s PHE 42 N -0.91 3.60 -0.09 0.38 0.08 0.94 -1.07 117.98 120.91 2hwt s PHE 42 Ca 0.01 0.63 -0.05 0.00 0.12 0.00 0.00 56.93 57.65 2hwt s PHE 42 Cb -0.08 -2.09 0.04 0.00 -0.57 0.00 0.00 43.02 40.32 2hwt s PHE 42 CO 0.01 0.62 0.20 -0.65 -0.10 0.00 0.00 175.22 175.31 2hwt s GLN 43 N -0.75 0.17 0.00 0.44 -0.21 0.05 -0.56 119.66 118.80 2hwt s GLN 43 Ca 0.17 0.42 0.00 0.00 0.02 0.00 0.00 55.36 55.97 2hwt s GLN 43 Cb -0.13 -0.09 0.00 0.00 1.00 0.00 0.00 33.01 33.79 2hwt s GLN 43 CO 0.06 -0.14 0.00 0.41 -2.12 0.00 0.00 175.29 173.50 2hwt n GLY 44 N 3.96 -0.91 3.33 3.09 0.00 -1.25 -1.08 105.19 112.33 2hwt n GLY 44 Ca -0.23 -0.75 -0.30 0.00 0.00 0.00 0.00 46.02 44.74 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 2.27 -0.04 1.61 -0.85 -0.71 -3.50 117.35 113.13 2hwt s TYR 45 Ca 0.00 -0.41 0.01 0.00 -0.52 0.00 0.00 57.07 56.15 2hwt s TYR 45 Cb 0.00 -1.37 0.02 0.00 0.38 0.00 0.00 41.96 40.99 2hwt s TYR 45 CO 0.00 0.10 -0.03 0.42 -1.52 0.00 0.00 175.55 174.52 2hwt s ILE 46 N -0.77 0.42 -0.26 -3.49 1.01 -0.38 -2.48 121.20 115.25 2hwt s ILE 46 Ca 0.11 -0.07 -0.07 0.00 0.00 0.00 0.00 60.65 60.62 2hwt s ILE 46 Cb -0.10 -0.46 -0.02 0.00 0.01 0.00 0.00 42.46 41.89 2hwt s ILE 46 CO 0.02 0.20 0.06 -1.61 0.00 0.00 0.00 174.94 173.60 2hwt s GLU 47 N 0.88 3.49 0.91 2.79 2.02 -1.22 -0.09 118.70 127.48 2hwt s GLU 47 Ca -0.11 -0.58 -0.15 0.00 0.02 0.00 0.00 54.97 54.15 2hwt s GLU 47 Cb -0.14 -3.31 0.21 0.00 0.10 0.00 0.00 34.13 30.99 2hwt s GLU 47 CO -0.00 -0.25 1.23 -1.33 0.02 0.00 0.00 175.26 174.93 2hwt n MET 48 N 4.90 -1.18 0.06 1.61 2.81 -1.26 -2.27 117.12 121.79 2hwt n MET 48 Ca -0.16 -1.95 -0.12 0.00 -1.81 0.00 0.00 57.70 53.67 2hwt n MET 48 Cb 0.50 -1.26 -0.07 0.00 -0.71 0.00 0.00 33.22 31.68 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 -0.50 0.00 0.03 3.64 -1.63 -3.40 116.57 114.72 2hwt h LYS 49 Ca -0.40 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 2hwt h LYS 49 Cb 1.11 0.11 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 2hwt h LYS 49 CO 0.29 -0.33 0.00 1.63 -2.27 0.00 0.00 179.45 178.76 2hwt n LYS 50 N -4.66 0.00 -1.34 1.90 5.02 -1.26 -4.95 118.16 112.87 2hwt n LYS 50 Ca -0.06 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.01 2hwt n LYS 50 Cb 0.29 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 35.21 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 2.33 -3.92 1.97 0.63 -1.26 -4.86 116.66 111.56 2hwt n ARG 51 Ca 0.00 -1.94 -0.35 0.00 -0.92 0.00 0.00 57.85 54.64 2hwt n ARG 51 Cb 0.00 -2.11 -0.14 0.00 0.45 0.00 0.00 32.46 30.66 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 -1.14 3.12 1.08 5.15 2.01 -1.26 -5.11 115.64 119.49 2hwt s THR 52 Ca 0.62 -0.93 -0.18 0.00 0.31 0.00 0.00 61.69 61.50 2hwt s THR 52 Cb 0.36 -2.58 0.25 0.00 0.01 0.00 0.00 72.50 70.54 2hwt s THR 52 CO -0.15 0.19 1.28 -0.94 -0.69 0.00 0.00 174.62 174.30 2hwt s SER 53 N 1.37 2.05 0.54 3.53 1.04 -1.26 -4.83 113.70 116.14 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 -0.17 -0.27 1.45 0.00 0.10 0.00 0.00 66.02 67.13 2hwt s SER 53 CO -0.03 -3.39 1.94 0.25 0.98 0.00 0.00 173.24 172.99 2hwt h LEU 54 N -2.09 0.00 -1.62 2.42 5.85 -2.00 0.10 115.31 117.97 2hwt h LEU 54 Ca -0.43 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.43 2hwt h LEU 54 Cb 1.24 0.00 -0.05 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 0.00 178.44 178.89 2hwt h ALA 55 N 1.63 2.13 -0.15 1.25 0.00 -1.98 0.34 119.26 122.48 2hwt h ALA 55 Ca 0.34 -0.00 -0.14 0.00 0.00 0.00 0.00 54.91 55.11 2hwt h ALA 55 Cb 1.39 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.13 2hwt h ALA 55 CO -0.00 -0.32 -0.43 0.78 0.00 0.00 0.00 179.25 179.27 2hwt h GLY 56 N 0.38 0.62 0.49 0.00 0.00 -1.11 -2.79 103.07 100.66 2hwt h GLY 56 Ca 0.35 -0.79 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 2hwt h GLY 56 CO -0.10 0.70 -0.08 -0.33 0.00 0.00 0.00 176.54 176.73 2hwt h MET 57 N 0.20 0.11 -0.74 4.80 2.07 -1.36 -3.18 114.93 116.83 2hwt h MET 57 Ca -0.01 -0.08 0.17 0.00 -2.07 0.00 0.00 59.70 57.71 2hwt h MET 57 Cb 1.05 0.01 -0.04 0.00 -1.87 0.00 0.00 31.60 30.75 2hwt h MET 57 CO 0.09 0.69 0.50 1.57 1.07 0.00 0.00 176.91 180.83 2hwt h LYS 58 N -0.46 0.27 -0.63 1.72 2.10 -0.48 0.94 116.57 120.04 2hwt h LYS 58 Ca -0.00 -0.02 0.09 0.00 -2.00 0.00 0.00 60.65 58.73 2hwt h LYS 58 Cb 0.69 -0.06 -0.04 0.00 -0.90 0.00 0.00 32.23 31.92 2hwt h LYS 58 CO 0.02 0.18 0.42 0.87 -2.00 0.00 0.00 179.45 178.93 2hwt h LYS 59 N 0.28 0.46 0.19 0.07 1.79 -1.46 -1.87 116.57 116.02 2hwt h LYS 59 Ca 0.36 -0.03 -0.33 0.00 -2.18 0.00 0.00 60.65 58.48 2hwt h LYS 59 Cb 1.01 -0.10 0.02 0.00 -1.58 0.00 0.00 32.23 31.58 2hwt h LYS 59 CO -0.09 0.31 -1.54 -0.07 -1.08 0.00 0.00 179.45 176.98 2hwt h LEU 60 N 0.48 0.63 -7.19 2.94 4.07 -0.93 -3.40 115.31 111.91 2hwt h LEU 60 Ca 0.29 -0.78 -0.67 0.00 0.08 0.00 0.00 57.88 56.80 2hwt h LEU 60 Cb 0.50 -0.21 -0.38 0.00 1.08 0.00 0.00 40.66 41.65 2hwt h LEU 60 CO -0.09 1.63 -0.31 -0.38 -1.08 0.00 0.00 178.44 178.22 2hwt n ILE 61 N -3.60 2.41 -2.04 1.22 2.08 -0.74 -5.04 119.36 113.65 2hwt n ILE 61 Ca -0.18 -5.02 -0.38 0.00 0.56 0.00 0.00 62.75 57.74 2hwt n ILE 61 Cb 1.07 -2.29 -0.03 0.00 -0.75 0.00 0.00 39.64 37.65 2hwt n ILE 61 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 2hwt s PRO 62 N -1.46 2.62 0.00 0.38 0.04 -0.99 -3.29 135.00 132.30 2hwt s PRO 62 Ca 0.27 0.57 0.00 0.00 0.04 0.00 0.00 61.00 61.88 2hwt s PRO 62 Cb -0.05 -4.42 0.00 0.00 0.04 0.00 0.00 34.50 30.07 2hwt s PRO 62 CO -0.14 -2.77 0.00 0.41 0.04 0.00 0.00 177.00 174.54 2hwt n GLY 63 N 5.75 0.60 3.19 0.56 0.00 -1.26 -5.14 105.19 108.90 2hwt n GLY 63 Ca 0.21 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.90 1.09 -0.41 4.61 0.00 -1.21 -4.87 121.76 120.08 2hwt s ALA 64 Ca 0.00 -1.48 -0.18 0.00 0.00 0.00 0.00 51.96 50.29 2hwt s ALA 64 Cb 0.00 0.52 0.01 0.00 0.00 0.00 0.00 23.12 23.66 2hwt s ALA 64 CO 0.00 -0.35 0.50 -1.58 0.00 0.00 0.00 175.76 174.34 2hwt s HIS 65 N -3.77 3.14 0.22 0.00 2.46 -1.18 -4.97 115.29 111.20 2hwt s HIS 65 Ca 0.20 -0.16 0.08 0.00 0.47 0.00 0.00 55.06 55.65 2hwt s HIS 65 Cb 0.06 -3.01 -0.04 0.00 -0.13 0.00 0.00 32.58 29.46 2hwt s HIS 65 CO 0.01 -0.70 0.05 -0.06 -2.47 0.00 0.00 174.74 171.57 2hwt s PHE 66 N 2.37 2.87 -0.23 3.88 0.40 -1.26 -1.24 117.98 124.77 2hwt s PHE 66 Ca 0.16 -0.15 -0.03 0.00 -0.60 0.00 0.00 56.93 56.31 2hwt s PHE 66 Cb -0.16 -1.33 0.12 0.00 0.51 0.00 0.00 43.02 42.17 2hwt s PHE 66 CO 0.15 0.55 0.36 -1.21 0.70 0.00 0.00 175.22 175.78 2hwt s GLU 67 N -3.40 0.32 -0.19 0.44 2.02 -0.26 -4.97 118.70 112.66 2hwt s GLU 67 Ca 0.30 0.56 0.15 0.00 0.02 0.00 0.00 54.97 56.01 2hwt s GLU 67 Cb -0.08 -0.45 0.69 0.00 0.10 0.00 0.00 34.13 34.38 2hwt s GLU 67 CO 0.21 -0.59 1.60 1.17 0.02 0.00 0.00 175.26 177.67 2hwt n LYS 68 N 5.36 3.96 0.00 1.61 4.81 -1.26 -3.18 118.16 129.46 2hwt n LYS 68 Ca -0.04 -2.96 0.11 0.00 -0.87 0.00 0.00 58.31 54.54 2hwt n LYS 68 Cb 0.50 -2.02 0.62 0.00 0.02 0.00 0.00 35.03 34.15 2hwt n LYS 68 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2hwt n ARG 69 N 0.32 0.53 -2.86 1.64 1.74 -1.26 -4.88 116.66 111.90 2hwt n ARG 69 Ca 0.25 0.04 -0.10 0.00 -0.77 0.00 0.00 57.85 57.26 2hwt n ARG 69 Cb 1.01 -1.50 0.05 0.00 -1.02 0.00 0.00 32.46 31.00 2hwt n ARG 69 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2hwt n ARG 70 N -1.13 -3.94 0.00 5.56 3.00 -1.26 -4.90 116.66 113.98 2hwt n ARG 70 Ca 0.14 0.50 0.09 0.00 -0.01 0.00 0.00 57.85 58.58 2hwt n ARG 70 Cb 0.12 -4.48 0.48 0.00 0.00 0.00 0.00 32.46 28.58 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2hwt n GLY 71 N -1.09 -0.93 1.22 -0.13 0.00 -1.26 -3.60 105.19 99.40 2hwt n GLY 71 Ca -0.16 -0.09 -0.06 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.29 0.00 -1.53 2.61 -1.04 -1.26 -5.02 114.28 106.76 2hwt n THR 72 Ca 0.09 -0.14 -0.39 0.00 -2.04 0.00 0.00 64.05 61.57 2hwt n THR 72 Cb 0.15 0.57 -0.06 0.00 -1.82 0.00 0.00 70.33 69.17 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 2hwt n GLN 73 N -0.20 0.83 0.00 -2.82 0.00 -1.24 -0.27 117.38 113.69 2hwt n GLN 73 Ca -0.26 0.05 0.00 0.00 -0.00 0.00 0.00 57.00 56.79 2hwt n GLN 73 Cb 0.73 -2.86 0.00 0.00 0.00 0.00 0.00 30.24 28.11 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 6.17 3.14 0.11 1.69 0.00 -1.26 -4.83 105.19 110.21 2hwt n GLY 74 Ca 0.44 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.45 2hwt n GLY 74 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2hwt h GLU 75 N 1.45 0.00 0.00 1.61 4.39 -1.03 -3.11 114.58 117.88 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2hwt h GLU 75 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 2hwt h GLU 75 CO 0.00 0.71 0.00 0.00 -1.16 0.00 0.00 179.01 178.56 2hwt n ALA 76 N -2.30 1.52 0.30 3.43 0.00 -0.62 -2.04 120.51 120.81 2hwt n ALA 76 Ca 0.01 0.02 0.16 0.00 0.00 0.00 0.00 53.44 53.63 2hwt n ALA 76 Cb 0.79 -1.26 0.62 0.00 0.00 0.00 0.00 19.45 19.60 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 2.43 -1.82 -2.26 114.38 112.73 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2hwt h ARG 77 Cb 0.23 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.78 2hwt h ARG 77 CO 0.00 0.00 -0.29 0.00 -1.51 0.00 0.00 179.97 178.17 2hwt n ALA 78 N -2.03 1.94 0.03 2.80 0.00 -0.86 -4.81 120.51 117.57 2hwt n ALA 78 Ca 0.01 -0.27 -0.13 0.00 0.00 0.00 0.00 53.44 53.05 2hwt n ALA 78 Cb 0.31 0.10 -0.09 0.00 0.00 0.00 0.00 19.45 19.78 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 -0.29 -0.05 0.00 0.00 3.20 -1.66 -3.45 116.97 114.72 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 0.29 0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.58 2hwt h TYR 79 CO -0.12 0.23 0.00 0.43 -1.64 0.00 0.00 178.16 177.06 2hwt n SER 80 N -4.98 0.00 -4.15 -2.11 7.64 -0.85 -4.61 113.62 104.56 2hwt n SER 80 Ca -0.08 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.52 2hwt n SER 80 Cb 0.17 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.30 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 0.68 -3.03 1.43 0.00 -1.26 -4.91 117.12 110.03 2hwt n MET 81 Ca 0.00 -3.48 -0.41 0.00 0.00 0.00 0.00 57.70 53.81 2hwt n MET 81 Cb 0.00 1.48 -0.06 0.00 0.00 0.00 0.00 33.22 34.65 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 -3.63 4.00 0.34 0.03 2.20 -1.26 -4.94 119.74 116.48 2hwt s LYS 82 Ca 0.12 0.52 0.04 0.00 -0.36 0.00 0.00 55.97 56.30 2hwt s LYS 82 Cb 0.01 -3.70 0.60 0.00 -1.51 0.00 0.00 37.83 33.23 2hwt s LYS 82 CO 0.08 -0.57 1.88 1.49 -0.36 0.00 0.00 175.35 177.87 2hwt h GLU 83 N 8.05 0.53 -0.73 4.03 4.81 -1.93 0.38 114.58 129.71 2hwt h GLU 83 Ca -0.25 -0.11 0.06 0.00 -0.13 0.00 0.00 59.36 58.93 2hwt h GLU 83 Cb 1.11 -0.08 -0.05 0.00 0.63 0.00 0.00 28.75 30.37 2hwt h GLU 83 CO 0.83 0.55 0.48 0.22 -0.73 0.00 0.00 179.01 180.36 2hwt h ASP 84 N 0.51 0.67 -0.31 1.04 3.58 -2.03 -1.86 116.42 118.01 2hwt h ASP 84 Ca 0.11 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.56 2hwt h ASP 84 Cb 0.32 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.23 2hwt h ASP 84 CO 0.01 0.43 0.00 0.35 -2.88 0.00 0.00 179.24 177.15 2hwt n THR 85 N -4.48 0.87 -2.11 2.25 -2.24 -0.93 -4.99 114.28 102.65 2hwt n THR 85 Ca 0.11 -0.93 -0.42 0.00 -2.27 0.00 0.00 64.05 60.53 2hwt n THR 85 Cb 0.22 0.60 -0.03 0.00 -2.10 0.00 0.00 70.33 69.02 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 -0.99 4.20 -0.19 -0.78 3.52 0.13 -2.28 118.95 122.57 2hwt s ARG 86 Ca 0.22 2.06 -0.17 0.00 -0.13 0.00 0.00 55.73 57.71 2hwt s ARG 86 Cb 0.12 -3.89 -0.06 0.00 -1.56 0.00 0.00 34.95 29.56 2hwt s ARG 86 CO 0.16 -0.79 -0.32 -0.11 -0.81 0.00 0.00 175.30 173.43 2hwt n LEU 87 N 6.80 1.92 -4.45 -0.88 0.00 0.11 -4.87 117.00 115.64 2hwt n LEU 87 Ca 0.16 0.37 -0.22 0.00 0.00 0.00 0.00 56.01 56.32 2hwt n LEU 87 Cb 0.43 -0.77 -0.09 0.00 0.00 0.00 0.00 43.42 42.99 2hwt n LEU 87 CO 0.61 -0.20 -0.22 -0.70 0.00 0.00 0.00 177.39 176.88 2hwt s GLU 88 N -2.78 1.74 0.29 1.96 2.56 0.85 -4.98 118.70 118.34 2hwt s GLU 88 Ca -0.28 -2.02 0.00 0.00 0.00 0.00 0.00 54.97 52.67 2hwt s GLU 88 Cb 0.05 -0.57 0.00 0.00 2.00 0.00 0.00 34.13 35.61 2hwt s GLU 88 CO 0.41 -0.37 0.00 0.41 -0.56 0.00 0.00 175.26 175.15 2hwt n GLY 89 N -0.75 -1.80 3.66 -1.50 0.00 -1.26 -2.91 105.19 100.63 2hwt n GLY 89 Ca -0.03 -1.88 -0.29 0.00 0.00 0.00 0.00 46.02 43.82 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 0.03 -0.02 1.61 0.04 -1.26 -5.04 135.00 130.36 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 0.03 0.00 0.04 0.00 0.00 34.50 32.87 2hwt s PRO 90 CO 0.00 -2.97 0.04 -1.58 0.04 0.00 0.00 177.00 172.53 2hwt s TRP 91 N -2.97 0.03 -0.05 0.56 0.51 -1.04 -5.02 118.94 110.96 2hwt s TRP 91 Ca 0.67 0.16 0.06 0.00 -2.12 0.00 0.00 56.10 54.86 2hwt s TRP 91 Cb -0.17 -0.28 -0.02 0.00 -0.81 0.00 0.00 33.47 32.19 2hwt s TRP 91 CO 0.57 -0.11 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.47 2hwt s GLU 92 N 1.27 2.48 0.09 4.98 2.02 -1.26 -2.36 118.70 125.92 2hwt s GLU 92 Ca -0.07 -0.86 -0.03 0.00 0.02 0.00 0.00 54.97 54.04 2hwt s GLU 92 Cb -0.13 -2.20 -0.03 0.00 0.10 0.00 0.00 34.13 31.87 2hwt s GLU 92 CO -0.03 0.46 0.06 0.71 0.02 0.00 0.00 175.26 176.49 2hwt s TYR 93 N -0.36 0.55 0.00 1.61 2.02 0.83 -5.00 117.35 117.00 2hwt s TYR 93 Ca 0.02 -1.01 0.00 0.00 -0.37 0.00 0.00 57.07 55.72 2hwt s TYR 93 Cb -0.12 -0.33 0.00 0.00 -0.40 0.00 0.00 41.96 41.11 2hwt s TYR 93 CO 0.02 -0.48 0.00 0.41 -1.57 0.00 0.00 175.55 173.93 2hwt n GLY 94 N -0.01 -0.22 0.00 0.71 0.00 -1.26 -0.36 105.19 104.05 2hwt n GLY 94 Ca -0.11 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.18 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11