#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt s ARG 3 N 0.00 1.98 0.18 0.00 3.00 -1.26 -5.13 118.95 117.71 2hwt s ARG 3 Ca 0.00 -1.08 -0.07 0.00 -1.00 0.00 0.00 55.73 53.59 2hwt s ARG 3 Cb 0.00 -2.20 -0.06 0.00 0.00 0.00 0.00 34.95 32.68 2hwt s ARG 3 CO 0.00 0.50 0.45 -0.65 0.00 0.00 0.00 175.30 175.60 2hwt s GLN 4 N -2.01 3.70 0.23 5.12 -1.52 -1.26 -5.10 119.66 118.82 2hwt s GLN 4 Ca 0.18 0.07 0.08 0.00 -1.95 0.00 0.00 55.36 53.74 2hwt s GLN 4 Cb -0.11 -2.77 -0.04 0.00 -0.22 0.00 0.00 33.01 29.87 2hwt s GLN 4 CO 0.10 0.41 0.09 0.14 -0.25 0.00 0.00 175.29 175.78 2hwt s VAL 5 N -1.71 4.01 0.30 1.09 -7.23 -1.26 -5.12 120.40 110.47 2hwt s VAL 5 Ca 0.43 -1.53 -0.14 0.00 -1.81 0.00 0.00 61.98 58.93 2hwt s VAL 5 Cb -0.12 -3.12 -0.08 0.00 0.56 0.00 0.00 36.38 33.62 2hwt s VAL 5 CO 0.23 -0.29 0.68 -0.63 -0.31 0.00 0.00 175.10 174.79 2hwt s ILE 6 N -2.08 4.75 0.59 -0.62 1.09 -1.26 -5.06 121.20 118.61 2hwt s ILE 6 Ca 0.31 0.82 -0.14 0.00 -1.10 0.00 0.00 60.65 60.55 2hwt s ILE 6 Cb -0.08 -3.61 -0.04 0.00 -1.06 0.00 0.00 42.46 37.66 2hwt s ILE 6 CO 0.22 -0.15 1.02 0.00 -0.10 0.00 0.00 174.94 175.94 2hwt s TRP 8 N -2.81 3.17 -0.31 0.00 0.52 0.90 -4.79 118.94 115.63 2hwt s TRP 8 Ca 0.59 -0.81 -0.16 0.00 0.02 0.00 0.00 56.10 55.74 2hwt s TRP 8 Cb -0.12 -2.32 -0.02 0.00 -1.15 0.00 0.00 33.47 29.86 2hwt s TRP 8 CO 0.43 -0.53 0.43 0.00 0.02 0.00 0.00 176.95 177.29 2hwt s PHE 10 N 2.19 1.07 -0.09 0.00 -0.71 -1.20 -1.42 117.98 117.81 2hwt s PHE 10 Ca 0.16 -1.06 0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.16 -0.61 0.02 0.00 -1.21 0.00 0.00 43.02 41.06 2hwt s PHE 10 CO 0.11 -0.29 -0.09 0.99 -1.34 0.00 0.00 175.22 174.61 2hwt s THR 11 N -3.76 1.00 -0.25 -4.49 2.01 -0.09 -3.77 115.64 106.29 2hwt s THR 11 Ca 0.22 -0.32 -0.06 0.00 0.31 0.00 0.00 61.69 61.84 2hwt s THR 11 Cb 0.06 -0.99 -0.01 0.00 0.01 0.00 0.00 72.50 71.57 2hwt s THR 11 CO 0.02 0.35 0.04 -0.22 -0.69 0.00 0.00 174.62 174.12 2hwt s LEU 12 N 1.32 3.41 -0.15 4.42 2.96 -0.23 -3.06 118.68 127.36 2hwt s LEU 12 Ca -0.03 -0.40 -0.05 0.00 -0.22 0.00 0.00 54.13 53.44 2hwt s LEU 12 Cb -0.14 -1.86 -0.04 0.00 0.50 0.00 0.00 46.19 44.65 2hwt s LEU 12 CO -0.04 -0.07 0.03 0.54 -1.32 0.00 0.00 176.35 175.48 2hwt s ASN 13 N 1.55 5.36 -1.07 3.68 2.20 -1.26 -0.01 114.94 125.39 2hwt s ASN 13 Ca 0.05 0.07 -0.17 0.00 -0.94 0.00 0.00 52.86 51.87 2hwt s ASN 13 Cb -0.15 -1.80 -0.01 0.00 -2.00 0.00 0.00 41.25 37.29 2hwt s ASN 13 CO 0.01 0.24 0.77 -3.20 -2.94 0.00 0.00 177.10 171.98 2hwt n ASN 14 N 3.09 -5.50 -4.77 3.54 5.15 -1.18 -4.91 115.26 110.68 2hwt n ASN 14 Ca -0.17 -0.93 -0.39 0.00 -0.60 0.00 0.00 54.58 52.48 2hwt n ASN 14 Cb 0.53 -3.34 -0.02 0.00 -0.53 0.00 0.00 39.78 36.42 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 -5.63 4.14 0.00 1.20 0.04 -1.26 -4.93 135.00 128.56 2hwt s PRO 15 Ca 0.39 1.92 0.29 0.00 0.04 0.00 0.00 61.00 63.64 2hwt s PRO 15 Cb -0.14 -2.79 1.32 0.00 0.04 0.00 0.00 34.50 32.93 2hwt s PRO 15 CO 0.86 -0.27 1.91 -0.11 0.04 0.00 0.00 177.00 179.43 2hwt n LEU 16 N 0.29 0.38 -3.64 -3.56 7.94 -1.26 -4.92 117.00 112.23 2hwt n LEU 16 Ca 0.03 0.04 -0.02 0.00 -1.11 0.00 0.00 56.01 54.95 2hwt n LEU 16 Cb 0.45 -0.18 -0.02 0.00 0.53 0.00 0.00 43.42 44.20 2hwt n LEU 16 CO 0.53 0.07 1.20 -0.94 -1.11 0.00 0.00 177.39 177.14 2hwt s SER 17 N -2.45 -0.00 0.60 1.96 1.04 -1.26 -5.16 113.70 108.43 2hwt s SER 17 Ca 0.30 -0.00 -0.17 0.00 0.48 0.00 0.00 55.95 56.56 2hwt s SER 17 Cb 0.20 0.00 -0.03 0.00 0.10 0.00 0.00 66.02 66.30 2hwt s SER 17 CO 0.46 -0.00 1.12 -2.16 0.98 0.00 0.00 173.24 173.64 2hwt s PRO 18 N -2.01 3.08 0.79 4.02 0.04 -1.26 -5.04 135.00 134.62 2hwt s PRO 18 Ca 0.12 1.50 -0.12 0.00 0.04 0.00 0.00 61.00 62.54 2hwt s PRO 18 Cb -0.01 -1.98 0.06 0.00 0.04 0.00 0.00 34.50 32.62 2hwt s PRO 18 CO -0.02 -1.05 1.13 -0.51 0.04 0.00 0.00 177.00 176.59 2hwt s LEU 19 N -4.33 2.59 0.11 -3.56 1.43 -1.26 -5.10 118.68 108.56 2hwt s LEU 19 Ca 0.70 1.02 -0.11 0.00 -1.03 0.00 0.00 54.13 54.71 2hwt s LEU 19 Cb -0.22 -3.61 0.01 0.00 0.03 0.00 0.00 46.19 42.39 2hwt s LEU 19 CO 0.34 -1.81 0.27 -0.94 0.23 0.00 0.00 176.35 174.44 2hwt s SER 20 N -4.31 -0.00 0.66 2.29 1.04 -1.26 -5.15 113.70 106.97 2hwt s SER 20 Ca 0.61 -0.55 -0.17 0.00 0.48 0.00 0.00 55.95 56.31 2hwt s SER 20 Cb -0.12 0.39 -0.01 0.00 0.10 0.00 0.00 66.02 66.38 2hwt s SER 20 CO 0.51 -0.78 1.09 -0.11 0.98 0.00 0.00 173.24 174.94 2hwt n LEU 21 N -0.12 4.55 -4.39 2.42 7.94 -1.26 -5.01 117.00 121.12 2hwt n LEU 21 Ca -0.15 0.76 -0.32 0.00 -1.11 0.00 0.00 56.01 55.19 2hwt n LEU 21 Cb 0.63 -1.46 -0.14 0.00 0.53 0.00 0.00 43.42 42.97 2hwt n LEU 21 CO 0.21 -1.60 -0.50 -2.28 -1.11 0.00 0.00 177.39 172.11 2hwt s HIS 22 N -1.58 2.60 0.51 1.96 5.65 -1.26 -5.00 115.29 118.17 2hwt s HIS 22 Ca 0.78 -0.39 0.33 0.00 0.25 0.00 0.00 55.06 56.03 2hwt s HIS 22 Cb -0.38 -1.63 1.82 0.00 -1.18 0.00 0.00 32.58 31.21 2hwt s HIS 22 CO 0.45 0.01 2.20 -0.44 -0.65 0.00 0.00 174.74 176.32 2hwt h ASP 23 N 5.71 0.00 0.19 9.88 3.32 -2.01 -2.48 116.42 131.01 2hwt h ASP 23 Ca -0.40 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.30 2hwt h ASP 23 Cb 1.16 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.72 2hwt h ASP 23 CO 0.50 0.04 -1.71 0.28 -1.72 0.00 0.00 179.24 176.63 2hwt h SER 24 N 0.00 0.62 -2.77 6.45 0.02 -2.00 -3.47 113.55 112.41 2hwt h SER 24 Ca -0.00 -0.94 -0.25 0.00 -0.84 0.00 0.00 61.79 59.77 2hwt h SER 24 Cb 0.15 -0.20 0.12 0.00 0.14 0.00 0.00 62.40 62.60 2hwt h SER 24 CO 0.01 1.78 0.12 1.15 -1.14 0.00 0.00 176.83 178.74 2hwt n MET 25 N -3.63 -1.92 0.00 3.45 0.00 -0.94 -2.02 117.12 112.07 2hwt n MET 25 Ca -0.24 -1.12 0.00 0.00 0.00 0.00 0.00 57.70 56.34 2hwt n MET 25 Cb 1.07 -0.96 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 -3.33 0.15 -4.06 3.17 4.01 -0.85 -4.59 118.16 112.66 2hwt n LYS 26 Ca 0.10 0.00 -0.13 0.00 -0.51 0.00 0.00 58.31 57.77 2hwt n LYS 26 Cb 0.36 -0.89 -0.12 0.00 -0.51 0.00 0.00 35.03 33.87 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 -1.78 0.55 -0.10 2.13 5.04 -1.23 -2.50 117.35 119.46 2hwt s TYR 27 Ca 0.00 -0.42 0.02 0.00 -2.44 0.00 0.00 57.07 54.24 2hwt s TYR 27 Cb 0.00 -0.34 0.01 0.00 0.35 0.00 0.00 41.96 41.99 2hwt s TYR 27 CO 0.00 -0.08 -0.16 -1.17 -1.34 0.00 0.00 175.55 172.80 2hwt s LEU 28 N -1.25 1.75 -0.04 6.97 2.96 0.35 -3.27 118.68 126.16 2hwt s LEU 28 Ca -0.08 -0.42 -0.02 0.00 -0.22 0.00 0.00 54.13 53.38 2hwt s LEU 28 Cb -0.08 -1.09 0.03 0.00 0.50 0.00 0.00 46.19 45.55 2hwt s LEU 28 CO 0.00 0.03 0.05 -0.69 -1.32 0.00 0.00 176.35 174.42 2hwt s VAL 29 N 0.87 -0.02 0.11 1.68 1.01 -1.14 -0.27 120.40 122.64 2hwt s VAL 29 Ca -0.09 0.36 -0.18 0.00 0.00 0.00 0.00 61.98 62.08 2hwt s VAL 29 Cb -0.15 -0.21 0.04 0.00 0.00 0.00 0.00 36.38 36.06 2hwt s VAL 29 CO 0.00 0.19 0.43 -0.72 0.00 0.00 0.00 175.10 175.00 2hwt s TYR 30 N 2.05 -0.26 0.04 5.22 -0.85 -0.99 -1.82 117.35 120.73 2hwt s TYR 30 Ca 0.04 0.03 -0.03 0.00 -0.52 0.00 0.00 57.07 56.59 2hwt s TYR 30 Cb -0.12 0.29 -0.02 0.00 0.38 0.00 0.00 41.96 42.49 2hwt s TYR 30 CO -0.03 -0.69 0.03 1.14 -1.52 0.00 0.00 175.55 174.48 2hwt s GLN 31 N -3.48 0.52 -0.31 -3.49 -2.07 0.11 -2.42 119.66 108.52 2hwt s GLN 31 Ca 0.01 -0.83 -0.16 0.00 -1.82 0.00 0.00 55.36 52.56 2hwt s GLN 31 Cb 0.01 0.19 -0.02 0.00 -1.09 0.00 0.00 33.01 32.10 2hwt s GLN 31 CO -0.10 -0.11 0.41 0.99 -1.32 0.00 0.00 175.29 175.16 2hwt s THR 32 N -2.64 5.13 0.30 3.63 2.01 -1.21 -0.78 115.64 122.08 2hwt s THR 32 Ca -0.05 0.39 0.08 0.00 0.31 0.00 0.00 61.69 62.43 2hwt s THR 32 Cb -0.01 -3.79 -0.04 0.00 0.01 0.00 0.00 72.50 68.67 2hwt s THR 32 CO -0.05 0.01 0.15 -1.61 -0.69 0.00 0.00 174.62 172.43 2hwt s GLU 33 N 2.14 2.56 -0.11 4.92 2.02 0.27 0.54 118.70 131.05 2hwt s GLU 33 Ca 0.15 -1.35 -0.24 0.00 0.02 0.00 0.00 54.97 53.55 2hwt s GLU 33 Cb -0.16 -2.33 -0.03 0.00 0.10 0.00 0.00 34.13 31.71 2hwt s GLU 33 CO 0.11 0.23 0.75 -1.14 0.02 0.00 0.00 175.26 175.24 2hwt s GLN 34 N -3.84 4.38 0.00 1.61 0.74 -1.11 -2.31 119.66 119.13 2hwt s GLN 34 Ca 0.36 0.93 0.00 0.00 0.05 0.00 0.00 55.36 56.70 2hwt s GLN 34 Cb -0.05 -3.50 0.00 0.00 1.10 0.00 0.00 33.01 30.56 2hwt s GLN 34 CO 0.23 -0.09 0.00 0.41 -0.55 0.00 0.00 175.29 175.29 2hwt n GLY 35 N 3.27 4.97 3.65 2.59 0.00 -1.26 -4.88 105.19 113.52 2hwt n GLY 35 Ca 0.01 -0.71 -0.59 0.00 0.00 0.00 0.00 46.02 44.73 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 0.60 -1.60 1.61 0.28 -1.26 -4.76 120.64 115.52 2hwt n GLU 36 Ca 0.00 0.22 -0.53 0.00 -0.16 0.00 0.00 57.16 56.69 2hwt n GLU 36 Cb 0.00 -1.81 -0.06 0.00 1.43 0.00 0.00 31.44 31.00 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 3.50 -1.03 0.00 -1.84 0.00 -1.26 -0.59 120.51 119.29 2hwt n ALA 37 Ca 0.24 0.51 0.00 0.00 0.00 0.00 0.00 53.44 54.19 2hwt n ALA 37 Cb 0.08 -2.07 0.00 0.00 0.00 0.00 0.00 19.45 17.46 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 2.63 2.92 3.61 0.00 0.00 -1.26 -5.00 105.19 108.09 2hwt n GLY 38 Ca 0.19 -0.16 -0.28 0.00 0.00 0.00 0.00 46.02 45.77 2hwt n GLY 38 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2hwt s ASN 39 N 0.69 3.37 0.20 1.61 0.01 0.25 -5.16 114.94 115.91 2hwt s ASN 39 Ca 0.00 -1.58 0.01 0.00 -0.71 0.00 0.00 52.86 50.58 2hwt s ASN 39 Cb 0.00 0.30 -0.05 0.00 0.41 0.00 0.00 41.25 41.91 2hwt s ASN 39 CO 0.00 -0.79 0.05 0.27 -1.51 0.00 0.00 177.10 175.12 2hwt s ILE 40 N -3.03 0.56 0.19 0.60 -4.36 -1.26 -4.01 121.20 109.89 2hwt s ILE 40 Ca 0.21 -1.98 0.09 0.00 -0.26 0.00 0.00 60.65 58.70 2hwt s ILE 40 Cb 0.04 -2.33 -0.04 0.00 1.25 0.00 0.00 42.46 41.38 2hwt s ILE 40 CO 0.11 -0.27 -0.18 -1.38 0.24 0.00 0.00 174.94 173.46 2hwt s HIS 41 N -3.74 1.85 -0.05 1.37 -3.43 -0.98 -3.08 115.29 107.23 2hwt s HIS 41 Ca 0.30 -0.48 -0.01 0.00 -0.80 0.00 0.00 55.06 54.07 2hwt s HIS 41 Cb 0.07 -0.89 -0.04 0.00 -1.43 0.00 0.00 32.58 30.29 2hwt s HIS 41 CO 0.08 0.38 0.04 -0.06 -2.00 0.00 0.00 174.74 173.18 2hwt s PHE 42 N -2.34 3.22 -0.07 0.38 0.08 0.98 -0.56 117.98 119.67 2hwt s PHE 42 Ca 0.19 0.21 -0.06 0.00 0.12 0.00 0.00 56.93 57.38 2hwt s PHE 42 Cb -0.04 -1.76 0.02 0.00 -0.57 0.00 0.00 43.02 40.66 2hwt s PHE 42 CO 0.08 0.52 0.19 -0.65 -0.10 0.00 0.00 175.22 175.25 2hwt s GLN 43 N -1.30 0.21 0.00 0.44 1.11 0.04 -1.06 119.66 119.10 2hwt s GLN 43 Ca 0.18 0.27 0.00 0.00 0.01 0.00 0.00 55.36 55.82 2hwt s GLN 43 Cb -0.12 0.09 0.00 0.00 -1.01 0.00 0.00 33.01 31.97 2hwt s GLN 43 CO 0.08 -0.04 0.00 0.41 0.01 0.00 0.00 175.29 175.75 2hwt n GLY 44 N 3.07 -1.24 3.22 3.09 0.00 -1.25 0.06 105.19 112.14 2hwt n GLY 44 Ca -0.13 -1.03 -0.28 0.00 0.00 0.00 0.00 46.02 44.58 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 1.95 -0.09 1.61 -0.85 -0.76 -3.26 117.35 112.95 2hwt s TYR 45 Ca 0.00 -0.41 0.02 0.00 -0.52 0.00 0.00 57.07 56.16 2hwt s TYR 45 Cb 0.00 -1.26 0.01 0.00 0.38 0.00 0.00 41.96 41.09 2hwt s TYR 45 CO 0.00 -0.07 -0.15 0.42 -1.52 0.00 0.00 175.55 174.24 2hwt s ILE 46 N -0.41 1.41 -0.27 -3.49 1.01 0.01 -2.89 121.20 116.57 2hwt s ILE 46 Ca 0.06 -0.61 -0.10 0.00 0.00 0.00 0.00 60.65 60.00 2hwt s ILE 46 Cb -0.09 -1.28 -0.04 0.00 0.01 0.00 0.00 42.46 41.06 2hwt s ILE 46 CO -0.00 0.42 0.14 -1.61 0.00 0.00 0.00 174.94 173.89 2hwt s GLU 47 N 0.81 3.78 0.94 2.79 2.02 -1.20 -0.07 118.70 127.76 2hwt s GLU 47 Ca -0.11 -0.42 -0.16 0.00 0.02 0.00 0.00 54.97 54.31 2hwt s GLU 47 Cb -0.16 -3.53 0.21 0.00 0.10 0.00 0.00 34.13 30.76 2hwt s GLU 47 CO 0.02 -0.21 1.27 -1.33 0.02 0.00 0.00 175.26 175.03 2hwt n MET 48 N 5.00 -1.22 0.22 1.61 2.81 -1.26 -2.01 117.12 122.28 2hwt n MET 48 Ca -0.15 -2.00 -0.17 0.00 -1.81 0.00 0.00 57.70 53.56 2hwt n MET 48 Cb 0.51 -1.30 -0.10 0.00 -0.71 0.00 0.00 33.22 31.63 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 -0.87 0.00 0.03 3.64 -1.66 -3.39 116.57 114.33 2hwt h LYS 49 Ca -0.41 0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 2hwt h LYS 49 Cb 1.14 0.20 0.00 0.00 -0.41 0.00 0.00 32.23 33.16 2hwt h LYS 49 CO 0.29 -0.58 0.00 1.63 -2.27 0.00 0.00 179.45 178.53 2hwt n LYS 50 N -5.53 0.00 -1.38 1.90 5.02 -1.26 -4.95 118.16 111.96 2hwt n LYS 50 Ca -0.11 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 55.94 2hwt n LYS 50 Cb 0.44 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 35.38 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 -3.87 1.97 0.63 -1.26 -4.87 116.66 111.56 2hwt n ARG 51 Ca 0.00 -2.10 -0.36 0.00 -0.92 0.00 0.00 57.85 54.48 2hwt n ARG 51 Cb 0.00 -2.09 -0.14 0.00 0.45 0.00 0.00 32.46 30.68 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 -1.77 3.41 1.08 5.15 2.01 -1.26 -5.11 115.64 119.15 2hwt s THR 52 Ca 0.58 -0.81 -0.18 0.00 0.31 0.00 0.00 61.69 61.59 2hwt s THR 52 Cb 0.37 -2.72 0.25 0.00 0.01 0.00 0.00 72.50 70.41 2hwt s THR 52 CO -0.18 0.18 1.28 -0.94 -0.69 0.00 0.00 174.62 174.27 2hwt s SER 53 N 1.42 2.08 0.53 3.53 1.04 -1.26 -4.82 113.70 116.22 2hwt s SER 53 Ca 0.02 0.26 0.29 0.00 0.48 0.00 0.00 55.95 57.00 2hwt s SER 53 Cb -0.17 -0.26 1.45 0.00 0.10 0.00 0.00 66.02 67.15 2hwt s SER 53 CO -0.01 -3.37 1.92 0.25 0.98 0.00 0.00 173.24 173.01 2hwt h LEU 54 N -2.08 0.01 -1.72 2.42 5.85 -2.00 0.13 115.31 117.91 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 1.23 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.22 2hwt h LEU 54 CO 0.30 0.00 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 -1.98 0.27 119.26 122.53 2hwt h ALA 55 Ca 0.37 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.21 2hwt h ALA 55 Cb 1.48 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.25 2hwt h ALA 55 CO -0.01 -0.47 -0.18 0.78 0.00 0.00 0.00 179.25 179.38 2hwt h GLY 56 N 0.27 0.42 0.52 0.00 0.00 -1.05 -2.29 103.07 100.95 2hwt h GLY 56 Ca 0.34 -0.45 -0.03 0.00 0.00 0.00 0.00 47.33 47.19 2hwt h GLY 56 CO -0.08 0.41 -0.11 -0.33 0.00 0.00 0.00 176.54 176.43 2hwt h MET 57 N 0.02 0.14 -0.31 4.80 2.07 -1.39 -3.14 114.93 117.11 2hwt h MET 57 Ca 0.02 -0.10 0.09 0.00 -2.07 0.00 0.00 59.70 57.64 2hwt h MET 57 Cb 0.72 0.02 -0.01 0.00 -1.87 0.00 0.00 31.60 30.46 2hwt h MET 57 CO 0.04 0.71 0.23 -0.22 1.07 0.00 0.00 176.91 178.74 2hwt h LYS 58 N -0.40 0.00 -0.23 1.72 3.64 -0.61 -0.02 116.57 120.68 2hwt h LYS 58 Ca -0.00 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.38 2hwt h LYS 58 Cb 0.71 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 0.15 -0.22 -2.27 0.00 0.00 179.45 177.13 2hwt h LYS 59 N 0.00 0.28 0.20 1.90 3.11 -1.36 0.28 116.57 120.99 2hwt h LYS 59 Ca 0.15 -0.02 -0.32 0.00 -2.81 0.00 0.00 60.65 57.66 2hwt h LYS 59 Cb 0.61 -0.06 0.03 0.00 -1.00 0.00 0.00 32.23 31.81 2hwt h LYS 59 CO -0.00 0.18 -1.39 -0.07 -2.81 0.00 0.00 179.45 175.37 2hwt h LEU 60 N 0.29 0.74 -6.26 5.20 4.07 -1.09 -3.40 115.31 114.84 2hwt h LEU 60 Ca 0.08 -0.77 -0.58 0.00 0.08 0.00 0.00 57.88 56.69 2hwt h LEU 60 Cb -0.01 -0.24 -0.39 0.00 1.08 0.00 0.00 40.66 41.11 2hwt h LEU 60 CO -0.02 1.60 -1.00 -0.38 -1.08 0.00 0.00 178.44 177.56 2hwt n ILE 61 N -3.68 -0.85 -2.06 1.22 -0.00 -0.86 -5.09 119.36 108.04 2hwt n ILE 61 Ca -0.14 -3.72 -0.41 0.00 -0.00 0.00 0.00 62.75 58.48 2hwt n ILE 61 Cb 1.07 -1.79 -0.03 0.00 -0.00 0.00 0.00 39.64 38.89 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 -0.49 2.98 0.00 0.38 0.04 0.93 -3.53 135.00 135.32 2hwt s PRO 62 Ca 0.34 0.93 0.00 0.00 0.04 0.00 0.00 61.00 62.30 2hwt s PRO 62 Cb 0.08 -4.28 0.00 0.00 0.04 0.00 0.00 34.50 30.34 2hwt s PRO 62 CO -0.16 -2.30 0.00 0.41 0.04 0.00 0.00 177.00 174.99 2hwt n GLY 63 N 5.53 1.03 3.40 0.56 0.00 -1.26 -5.11 105.19 109.35 2hwt n GLY 63 Ca 0.21 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.24 2.15 -0.41 4.61 0.00 -1.23 -4.94 121.76 120.70 2hwt s ALA 64 Ca 0.00 -1.98 -0.18 0.00 0.00 0.00 0.00 51.96 49.80 2hwt s ALA 64 Cb 0.00 0.72 0.02 0.00 0.00 0.00 0.00 23.12 23.85 2hwt s ALA 64 CO 0.00 -0.33 0.51 -1.58 0.00 0.00 0.00 175.76 174.36 2hwt s HIS 65 N -3.41 3.14 0.24 0.00 2.46 -1.17 -4.98 115.29 111.57 2hwt s HIS 65 Ca 0.36 -0.16 0.09 0.00 0.47 0.00 0.00 55.06 55.81 2hwt s HIS 65 Cb 0.08 -3.02 -0.04 0.00 -0.13 0.00 0.00 32.58 29.47 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 2.37 2.76 -0.24 3.88 0.40 -1.26 -0.91 117.98 124.98 2hwt s PHE 66 Ca 0.16 -0.20 -0.04 0.00 -0.60 0.00 0.00 56.93 56.26 2hwt s PHE 66 Cb -0.16 -1.26 0.13 0.00 0.51 0.00 0.00 43.02 42.24 2hwt s PHE 66 CO 0.15 0.58 0.40 -1.21 0.70 0.00 0.00 175.22 175.84 2hwt s GLU 67 N -3.48 0.35 -0.18 0.44 2.02 -0.51 -4.97 118.70 112.38 2hwt s GLU 67 Ca 0.30 0.67 0.16 0.00 0.02 0.00 0.00 54.97 56.12 2hwt s GLU 67 Cb -0.07 -0.24 0.65 0.00 0.10 0.00 0.00 34.13 34.57 2hwt s GLU 67 CO 0.20 -0.55 1.57 1.17 0.02 0.00 0.00 175.26 177.66 2hwt n LYS 68 N 5.37 3.79 0.00 1.61 4.81 -1.26 -3.08 118.16 129.41 2hwt n LYS 68 Ca -0.05 -2.92 0.13 0.00 -0.87 0.00 0.00 58.31 54.60 2hwt n LYS 68 Cb 0.50 -1.97 0.75 0.00 0.02 0.00 0.00 35.03 34.33 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 0.23 0.71 -2.78 1.64 1.74 -1.26 -4.89 116.66 112.05 2hwt n ARG 69 Ca 0.24 0.01 -0.10 0.00 -0.77 0.00 0.00 57.85 57.23 2hwt n ARG 69 Cb 0.98 -1.50 0.05 0.00 -1.02 0.00 0.00 32.46 30.97 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 -1.07 -3.19 0.00 5.56 3.00 -1.26 -4.91 116.66 114.79 2hwt n ARG 70 Ca 0.18 0.53 0.12 0.00 -0.01 0.00 0.00 57.85 58.66 2hwt n ARG 70 Cb 0.12 -4.44 0.64 0.00 0.00 0.00 0.00 32.46 28.78 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 -1.16 -0.95 1.08 -0.13 0.00 -1.26 -3.72 105.19 99.05 2hwt n GLY 71 Ca -0.13 -0.13 -0.06 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.18 0.00 -1.54 2.61 -1.04 -1.26 -5.02 114.28 106.85 2hwt n THR 72 Ca 0.14 -0.06 -0.37 0.00 -2.04 0.00 0.00 64.05 61.71 2hwt n THR 72 Cb 0.15 0.50 -0.05 0.00 -1.82 0.00 0.00 70.33 69.10 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 -0.10 0.86 0.00 -2.82 0.00 -1.24 -0.54 117.38 113.54 2hwt n GLN 73 Ca -0.26 0.01 0.00 0.00 -0.00 0.00 0.00 57.00 56.76 2hwt n GLN 73 Cb 0.68 -3.05 0.00 0.00 0.00 0.00 0.00 30.24 27.87 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 6.11 3.16 0.11 1.69 0.00 -1.26 -4.85 105.19 110.16 2hwt n GLY 74 Ca 0.43 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.43 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 1.19 0.00 0.00 1.61 5.08 -1.22 -3.11 114.58 118.13 2hwt h GLU 75 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2hwt h GLU 75 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2hwt h GLU 75 CO 0.00 0.72 0.00 0.00 -1.00 0.00 0.00 179.01 178.73 2hwt n ALA 76 N -2.31 1.56 0.33 3.43 0.00 -0.70 -2.01 120.51 120.82 2hwt n ALA 76 Ca 0.01 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.59 2hwt n ALA 76 Cb 0.79 -1.25 0.54 0.00 0.00 0.00 0.00 19.45 19.53 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 -1.82 -2.84 114.38 119.37 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 2hwt h ARG 77 Cb 0.24 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.82 2hwt h ARG 77 CO 0.00 0.00 -0.07 0.00 2.80 0.00 0.00 179.97 182.70 2hwt n ALA 78 N -1.98 2.81 0.03 2.80 0.00 -0.88 -4.85 120.51 118.44 2hwt n ALA 78 Ca 0.02 -0.06 -0.13 0.00 0.00 0.00 0.00 53.44 53.27 2hwt n ALA 78 Cb 0.32 0.18 -0.09 0.00 0.00 0.00 0.00 19.45 19.87 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 -0.07 -0.05 0.00 0.00 3.20 -1.59 -3.45 116.97 115.01 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 0.07 0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.35 2hwt h TYR 79 CO -0.03 0.23 0.00 0.43 -1.64 0.00 0.00 178.16 177.15 2hwt n SER 80 N -4.99 0.00 -3.53 -2.11 7.64 -1.07 -4.62 113.62 104.95 2hwt n SER 80 Ca -0.08 0.00 -0.21 0.00 1.01 0.00 0.00 58.87 59.59 2hwt n SER 80 Cb 0.16 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.31 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 0.73 -2.83 1.43 0.00 -1.26 -4.91 117.12 110.28 2hwt n MET 81 Ca 0.00 -2.77 -0.42 0.00 0.00 0.00 0.00 57.70 54.50 2hwt n MET 81 Cb 0.00 1.34 -0.04 0.00 0.00 0.00 0.00 33.22 34.52 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 -3.28 3.84 0.33 0.03 1.02 -1.26 -4.92 119.74 115.51 2hwt s LYS 82 Ca 0.13 0.55 0.04 0.00 0.02 0.00 0.00 55.97 56.71 2hwt s LYS 82 Cb 0.01 -3.80 0.59 0.00 -0.52 0.00 0.00 37.83 34.11 2hwt s LYS 82 CO 0.09 -0.91 1.88 0.93 -0.92 0.00 0.00 175.35 176.42 2hwt h GLU 83 N 8.44 0.56 -0.71 1.68 3.07 -1.93 0.29 114.58 125.97 2hwt h GLU 83 Ca -0.23 -0.11 0.06 0.00 -0.50 0.00 0.00 59.36 58.57 2hwt h GLU 83 Cb 1.08 -0.08 -0.04 0.00 -0.84 0.00 0.00 28.75 28.86 2hwt h GLU 83 CO 0.97 0.57 0.47 -0.44 -1.40 0.00 0.00 179.01 179.17 2hwt h ASP 84 N 0.54 0.68 -0.35 1.42 5.19 -2.03 -1.75 116.42 120.12 2hwt h ASP 84 Ca 0.12 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.53 2hwt h ASP 84 Cb 0.31 -0.15 0.00 0.00 0.18 0.00 0.00 39.33 39.67 2hwt h ASP 84 CO 0.01 0.45 0.00 0.41 -3.12 0.00 0.00 179.24 176.98 2hwt n THR 85 N -4.47 0.81 -2.20 0.35 -1.04 -0.91 -4.98 114.28 101.83 2hwt n THR 85 Ca 0.10 -0.90 -0.42 0.00 -2.04 0.00 0.00 64.05 60.78 2hwt n THR 85 Cb 0.20 0.65 -0.03 0.00 -1.82 0.00 0.00 70.33 69.33 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 -1.02 4.21 -0.24 -2.82 3.52 0.98 -2.77 118.95 120.81 2hwt s ARG 86 Ca 0.26 1.95 -0.12 0.00 -0.13 0.00 0.00 55.73 57.69 2hwt s ARG 86 Cb 0.14 -3.84 -0.16 0.00 -1.56 0.00 0.00 34.95 29.52 2hwt s ARG 86 CO 0.19 -0.75 -0.10 1.28 -0.81 0.00 0.00 175.30 175.10 2hwt n LEU 87 N 6.69 2.20 -4.20 -0.88 4.77 -0.77 -4.90 117.00 119.91 2hwt n LEU 87 Ca 0.15 0.26 -0.15 0.00 -0.03 0.00 0.00 56.01 56.24 2hwt n LEU 87 Cb 0.44 -0.91 -0.08 0.00 -2.33 0.00 0.00 43.42 40.54 2hwt n LEU 87 CO 0.59 0.60 -0.10 -0.70 -1.33 0.00 0.00 177.39 176.45 2hwt s GLU 88 N -2.48 1.54 0.49 3.23 2.56 0.19 -5.00 118.70 119.23 2hwt s GLU 88 Ca -0.34 -1.76 0.00 0.00 0.00 0.00 0.00 54.97 52.88 2hwt s GLU 88 Cb 0.11 0.33 0.00 0.00 2.00 0.00 0.00 34.13 36.57 2hwt s GLU 88 CO 0.57 -0.56 0.00 0.41 -0.56 0.00 0.00 175.26 175.11 2hwt n GLY 89 N -0.45 -1.86 3.65 -1.50 0.00 -1.26 -3.36 105.19 100.40 2hwt n GLY 89 Ca 0.04 -1.77 -0.29 0.00 0.00 0.00 0.00 46.02 44.00 2hwt n GLY 89 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2hwt s PRO 90 N 0.00 -0.17 -0.04 1.61 0.04 -1.26 -5.04 135.00 130.14 2hwt s PRO 90 Ca 0.00 0.32 -0.01 0.00 0.04 0.00 0.00 61.00 61.35 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 -3.09 0.07 -1.58 0.04 0.00 0.00 177.00 172.44 2hwt s TRP 91 N -2.97 -0.04 -0.05 0.56 0.51 -1.02 -5.01 118.94 110.91 2hwt s TRP 91 Ca 0.67 0.26 0.05 0.00 -2.12 0.00 0.00 56.10 54.96 2hwt s TRP 91 Cb -0.16 -0.19 -0.02 0.00 -0.81 0.00 0.00 33.47 32.29 2hwt s TRP 91 CO 0.57 -0.12 -0.21 -1.21 -0.51 0.00 0.00 176.95 175.47 2hwt s GLU 92 N 1.15 2.51 0.05 4.98 2.02 -1.26 -2.34 118.70 125.81 2hwt s GLU 92 Ca -0.09 -0.83 -0.03 0.00 0.02 0.00 0.00 54.97 54.04 2hwt s GLU 92 Cb -0.12 -2.24 -0.03 0.00 0.10 0.00 0.00 34.13 31.84 2hwt s GLU 92 CO -0.04 0.48 0.03 0.71 0.02 0.00 0.00 175.26 176.46 2hwt s TYR 93 N -0.38 0.38 0.00 1.61 2.02 0.62 -5.00 117.35 116.60 2hwt s TYR 93 Ca 0.03 -0.86 0.00 0.00 -0.37 0.00 0.00 57.07 55.88 2hwt s TYR 93 Cb -0.12 -0.28 0.00 0.00 -0.40 0.00 0.00 41.96 41.16 2hwt s TYR 93 CO 0.02 -0.40 0.00 0.41 -1.57 0.00 0.00 175.55 174.01 2hwt n GLY 94 N 0.27 -0.13 0.00 0.71 0.00 -1.26 -0.49 105.19 104.30 2hwt n GLY 94 Ca -0.16 -1.74 0.00 0.00 0.00 0.00 0.00 46.02 44.13 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11