#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hwt n ARG 3 N 0.00 -3.09 -2.84 0.00 3.00 -1.26 -4.98 116.66 107.49 2hwt n ARG 3 Ca 0.00 2.53 -0.29 0.00 -0.01 0.00 0.00 57.85 60.07 2hwt n ARG 3 Cb 0.00 -4.41 -0.02 0.00 0.00 0.00 0.00 32.46 28.03 2hwt n ARG 3 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.63 176.98 2hwt s GLN 4 N -1.28 3.70 0.26 5.56 -0.21 -1.26 -5.10 119.66 121.33 2hwt s GLN 4 Ca -0.05 0.35 0.11 0.00 0.02 0.00 0.00 55.36 55.79 2hwt s GLN 4 Cb 0.00 -2.41 -0.05 0.00 1.00 0.00 0.00 33.01 31.56 2hwt s GLN 4 CO 0.62 -0.06 -0.16 0.14 -2.12 0.00 0.00 175.29 173.72 2hwt s VAL 5 N -2.44 2.70 0.32 1.09 -7.23 -1.26 -5.14 120.40 108.44 2hwt s VAL 5 Ca 0.49 -2.22 -0.13 0.00 -1.81 0.00 0.00 61.98 58.31 2hwt s VAL 5 Cb -0.10 -2.40 -0.08 0.00 0.56 0.00 0.00 36.38 34.35 2hwt s VAL 5 CO 0.35 -0.34 0.71 -0.63 -0.31 0.00 0.00 175.10 174.88 2hwt s ILE 6 N -2.31 4.74 0.61 -0.62 1.09 -1.26 -5.06 121.20 118.38 2hwt s ILE 6 Ca 0.29 0.82 -0.13 0.00 -1.10 0.00 0.00 60.65 60.53 2hwt s ILE 6 Cb -0.06 -3.63 -0.04 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.15 -0.22 1.03 0.00 -0.10 0.00 0.00 174.94 175.80 2hwt s TRP 8 N -2.90 3.17 -0.30 0.00 0.52 0.15 -4.81 118.94 114.77 2hwt s TRP 8 Ca 0.58 -0.94 -0.16 0.00 0.02 0.00 0.00 56.10 55.60 2hwt s TRP 8 Cb -0.12 -2.30 -0.02 0.00 -1.15 0.00 0.00 33.47 29.88 2hwt s TRP 8 CO 0.46 -0.57 0.42 0.00 0.02 0.00 0.00 176.95 177.28 2hwt s PHE 10 N 2.17 1.08 -0.08 0.00 -0.71 -1.18 -1.27 117.98 118.00 2hwt s PHE 10 Ca 0.16 -1.02 -0.01 0.00 -1.04 0.00 0.00 56.93 55.02 2hwt s PHE 10 Cb -0.16 -0.62 0.03 0.00 -1.21 0.00 0.00 43.02 41.06 2hwt s PHE 10 CO 0.11 -0.23 -0.03 0.99 -1.34 0.00 0.00 175.22 174.72 2hwt s THR 11 N -3.70 0.57 -0.25 -4.49 2.01 0.28 -3.61 115.64 106.46 2hwt s THR 11 Ca 0.21 -0.02 -0.06 0.00 0.31 0.00 0.00 61.69 62.13 2hwt s THR 11 Cb 0.06 -0.68 -0.01 0.00 0.01 0.00 0.00 72.50 71.89 2hwt s THR 11 CO 0.01 0.29 0.02 -0.22 -0.69 0.00 0.00 174.62 174.03 2hwt s LEU 12 N 1.75 3.31 -0.12 4.42 2.96 -0.21 -2.87 118.68 127.92 2hwt s LEU 12 Ca 0.03 -0.44 -0.10 0.00 -0.22 0.00 0.00 54.13 53.40 2hwt s LEU 12 Cb -0.13 -1.83 -0.05 0.00 0.50 0.00 0.00 46.19 44.69 2hwt s LEU 12 CO -0.05 -0.07 0.20 0.20 -1.32 0.00 0.00 176.35 175.31 2hwt s ASN 13 N 1.52 6.43 -0.98 3.68 0.01 -1.26 -0.09 114.94 124.24 2hwt s ASN 13 Ca 0.05 0.50 -0.12 0.00 -0.71 0.00 0.00 52.86 52.59 2hwt s ASN 13 Cb -0.15 -2.12 -0.00 0.00 0.41 0.00 0.00 41.25 39.38 2hwt s ASN 13 CO 0.00 0.30 0.73 -3.20 -1.51 0.00 0.00 177.10 173.42 2hwt n ASN 14 N 2.53 -5.77 -4.77 -1.22 5.15 -0.88 -4.91 115.26 105.40 2hwt n ASN 14 Ca -0.17 -0.80 -0.39 0.00 -0.60 0.00 0.00 54.58 52.62 2hwt n ASN 14 Cb 0.53 -3.39 -0.02 0.00 -0.53 0.00 0.00 39.78 36.37 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 -5.10 4.20 0.00 1.20 0.04 -1.26 -4.94 135.00 129.15 2hwt s PRO 15 Ca 0.26 1.95 0.27 0.00 0.04 0.00 0.00 61.00 63.52 2hwt s PRO 15 Cb -0.09 -2.85 0.83 0.00 0.04 0.00 0.00 34.50 32.42 2hwt s PRO 15 CO 0.85 -0.23 1.63 1.28 0.04 0.00 0.00 177.00 180.56 2hwt n LEU 16 N 0.40 0.43 -3.65 -3.56 4.77 -1.26 -4.95 117.00 109.18 2hwt n LEU 16 Ca 0.02 0.09 -0.02 0.00 -0.03 0.00 0.00 56.01 56.08 2hwt n LEU 16 Cb 0.45 -0.29 -0.02 0.00 -2.33 0.00 0.00 43.42 41.23 2hwt n LEU 16 CO 0.54 0.10 1.19 -0.55 -1.33 0.00 0.00 177.39 177.33 2hwt s SER 17 N -2.86 -0.01 0.65 -1.43 0.15 -1.26 -5.17 113.70 103.77 2hwt s SER 17 Ca 0.16 0.00 -0.15 0.00 0.70 0.00 0.00 55.95 56.66 2hwt s SER 17 Cb 0.18 0.01 -0.01 0.00 -1.71 0.00 0.00 66.02 64.49 2hwt s SER 17 CO 0.60 -0.01 1.11 -2.16 1.20 0.00 0.00 173.24 173.98 2hwt s PRO 18 N -2.00 2.86 0.77 5.44 0.04 -1.26 -5.04 135.00 135.80 2hwt s PRO 18 Ca 0.12 1.41 -0.12 0.00 0.04 0.00 0.00 61.00 62.45 2hwt s PRO 18 Cb -0.01 -1.96 0.06 0.00 0.04 0.00 0.00 34.50 32.63 2hwt s PRO 18 CO -0.02 -1.21 1.15 -0.51 0.04 0.00 0.00 177.00 176.45 2hwt s LEU 19 N -4.76 2.64 0.16 -3.56 1.43 -1.26 -5.10 118.68 108.23 2hwt s LEU 19 Ca 0.67 0.87 -0.11 0.00 -1.03 0.00 0.00 54.13 54.53 2hwt s LEU 19 Cb -0.21 -3.46 0.00 0.00 0.03 0.00 0.00 46.19 42.56 2hwt s LEU 19 CO 0.40 -1.72 0.33 -0.44 0.23 0.00 0.00 176.35 175.14 2hwt s SER 20 N -4.51 -0.02 1.01 2.29 0.01 -1.26 -5.15 113.70 106.07 2hwt s SER 20 Ca 0.61 -0.76 -0.15 0.00 1.31 0.00 0.00 55.95 56.96 2hwt s SER 20 Cb -0.11 0.46 0.05 0.00 0.21 0.00 0.00 66.02 66.63 2hwt s SER 20 CO 0.50 -0.91 0.19 -0.11 0.41 0.00 0.00 173.24 173.32 2hwt n LEU 21 N -0.23 -1.22 -4.14 2.44 7.94 -1.26 -5.01 117.00 115.52 2hwt n LEU 21 Ca -0.09 0.16 -0.15 0.00 -1.11 0.00 0.00 56.01 54.82 2hwt n LEU 21 Cb 0.63 -1.09 -0.11 0.00 0.53 0.00 0.00 43.42 43.37 2hwt n LEU 21 CO 0.22 -3.52 -0.42 -2.28 -1.11 0.00 0.00 177.39 170.28 2hwt s HIS 22 N -2.32 0.99 0.18 1.96 5.65 -1.26 -5.03 115.29 115.45 2hwt s HIS 22 Ca 0.56 -0.57 0.24 0.00 0.25 0.00 0.00 55.06 55.54 2hwt s HIS 22 Cb -0.17 -0.56 0.99 0.00 -1.18 0.00 0.00 32.58 31.66 2hwt s HIS 22 CO 0.68 -0.01 1.86 -0.44 -0.65 0.00 0.00 174.74 176.17 2hwt h ASP 23 N 4.00 0.00 0.13 9.88 3.32 -2.01 -3.17 116.42 128.57 2hwt h ASP 23 Ca -0.38 0.00 -0.36 0.00 0.02 0.00 0.00 57.03 56.31 2hwt h ASP 23 Cb 1.19 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.69 2hwt h ASP 23 CO 0.46 0.21 -2.17 -1.20 -1.72 0.00 0.00 179.24 174.83 2hwt n SER 24 N -3.42 1.46 -4.89 6.45 7.64 -1.26 -4.96 113.62 114.63 2hwt n SER 24 Ca -0.00 0.10 -0.29 0.00 1.01 0.00 0.00 58.87 59.68 2hwt n SER 24 Cb 0.40 -0.23 0.06 0.00 -1.01 0.00 0.00 64.21 63.43 2hwt n SER 24 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2hwt s MET 25 N -2.54 2.53 -0.16 1.43 0.23 -1.20 -1.85 119.30 117.73 2hwt s MET 25 Ca -0.21 0.30 -0.06 0.00 -1.03 0.00 0.00 55.69 54.69 2hwt s MET 25 Cb 0.07 -2.01 -0.08 0.00 -1.53 0.00 0.00 34.83 31.29 2hwt s MET 25 CO 0.74 -1.23 -0.20 1.63 -2.03 0.00 0.00 175.02 173.93 2hwt n LYS 26 N -3.10 0.35 -3.66 3.16 5.02 -1.16 -4.54 118.16 114.23 2hwt n LYS 26 Ca 0.07 0.14 -0.09 0.00 -2.02 0.00 0.00 58.31 56.41 2hwt n LYS 26 Cb 0.59 -1.12 -0.08 0.00 -0.02 0.00 0.00 35.03 34.39 2hwt n LYS 26 CO 0.00 0.00 0.00 1.52 -0.52 0.00 0.00 177.40 178.40 2hwt s TYR 27 N -2.30 -0.87 -0.03 2.13 -0.85 -1.25 -0.10 117.35 114.09 2hwt s TYR 27 Ca -0.22 1.80 0.07 0.00 -0.52 0.00 0.00 57.07 58.19 2hwt s TYR 27 Cb 0.08 0.47 -0.02 0.00 0.38 0.00 0.00 41.96 42.87 2hwt s TYR 27 CO 0.30 -0.45 -0.23 -0.48 -1.52 0.00 0.00 175.55 173.17 2hwt s LEU 28 N 1.44 2.20 -0.10 -3.49 0.05 -0.87 -3.08 118.68 114.83 2hwt s LEU 28 Ca -0.09 -0.41 0.00 0.00 0.05 0.00 0.00 54.13 53.68 2hwt s LEU 28 Cb -0.06 -1.39 0.02 0.00 -2.05 0.00 0.00 46.19 42.71 2hwt s LEU 28 CO -0.16 0.32 -0.08 -0.69 -0.55 0.00 0.00 176.35 175.19 2hwt s VAL 29 N -0.62 1.02 0.10 1.48 1.01 -0.98 -1.18 120.40 121.23 2hwt s VAL 29 Ca 0.10 -0.32 -0.01 0.00 0.00 0.00 0.00 61.98 61.75 2hwt s VAL 29 Cb -0.10 -1.02 -0.04 0.00 0.00 0.00 0.00 36.38 35.22 2hwt s VAL 29 CO -0.01 0.36 0.02 -0.72 0.00 0.00 0.00 175.10 174.76 2hwt s TYR 30 N 1.44 0.70 0.05 5.22 1.13 -0.90 -2.05 117.35 122.94 2hwt s TYR 30 Ca -0.00 -1.15 -0.04 0.00 -1.41 0.00 0.00 57.07 54.47 2hwt s TYR 30 Cb -0.13 -0.43 -0.02 0.00 -1.10 0.00 0.00 41.96 40.27 2hwt s TYR 30 CO -0.05 -0.46 0.06 -0.65 -2.51 0.00 0.00 175.55 171.93 2hwt s GLN 31 N -3.99 0.64 0.00 -3.49 -0.21 -0.47 -2.39 119.66 109.75 2hwt s GLN 31 Ca 0.17 -0.98 -0.11 0.00 0.02 0.00 0.00 55.36 54.45 2hwt s GLN 31 Cb 0.08 0.24 -0.05 0.00 1.00 0.00 0.00 33.01 34.27 2hwt s GLN 31 CO -0.03 -0.15 0.35 0.99 -2.12 0.00 0.00 175.29 174.32 2hwt s THR 32 N -3.36 5.15 0.14 -0.19 2.01 -1.09 -1.76 115.64 116.55 2hwt s THR 32 Ca 0.01 0.57 -0.05 0.00 0.31 0.00 0.00 61.69 62.53 2hwt s THR 32 Cb 0.03 -3.63 -0.02 0.00 0.01 0.00 0.00 72.50 68.89 2hwt s THR 32 CO -0.08 0.49 0.17 -1.61 -0.69 0.00 0.00 174.62 172.90 2hwt s GLU 33 N -1.36 1.03 -0.24 4.92 2.02 -0.97 0.09 118.70 124.20 2hwt s GLU 33 Ca 0.25 -1.30 -0.14 0.00 0.02 0.00 0.00 54.97 53.81 2hwt s GLU 33 Cb -0.15 0.31 -0.04 0.00 0.10 0.00 0.00 34.13 34.35 2hwt s GLU 33 CO 0.13 -0.34 0.30 -0.65 0.02 0.00 0.00 175.26 174.73 2hwt s GLN 34 N -4.00 4.08 0.00 1.61 -1.52 -0.99 -2.63 119.66 116.20 2hwt s GLN 34 Ca 0.20 -0.03 0.00 0.00 -1.95 0.00 0.00 55.36 53.58 2hwt s GLN 34 Cb 0.05 -3.58 0.00 0.00 -0.22 0.00 0.00 33.01 29.26 2hwt s GLN 34 CO 0.00 -0.09 0.00 0.41 -0.25 0.00 0.00 175.29 175.37 2hwt n GLY 35 N 4.35 4.78 3.70 3.09 0.00 -1.26 -4.98 105.19 114.86 2hwt n GLY 35 Ca -0.11 -0.61 -0.60 0.00 0.00 0.00 0.00 46.02 44.69 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 0.70 -1.24 1.61 0.28 -1.26 -4.54 120.64 116.19 2hwt n GLU 36 Ca 0.00 0.26 0.16 0.00 -0.16 0.00 0.00 57.16 57.42 2hwt n GLU 36 Cb 0.00 -1.86 -0.05 0.00 1.43 0.00 0.00 31.44 30.96 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2hwt n ALA 37 N 4.38 -3.49 0.25 -1.84 0.00 -1.26 -3.68 120.51 114.86 2hwt n ALA 37 Ca 0.27 0.43 0.10 0.00 0.00 0.00 0.00 53.44 54.24 2hwt n ALA 37 Cb 0.07 -1.20 0.50 0.00 0.00 0.00 0.00 19.45 18.82 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 -3.72 -0.99 1.34 0.00 0.00 -1.26 -4.73 105.19 95.83 2hwt n GLY 38 Ca -0.00 0.14 -0.12 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.17 -2.79 -4.31 1.61 3.02 -1.24 -4.92 115.26 104.47 2hwt n ASN 39 Ca 0.00 -0.35 -0.16 0.00 -0.03 0.00 0.00 54.58 54.04 2hwt n ASN 39 Cb 0.11 -0.41 -0.10 0.00 -0.61 0.00 0.00 39.78 38.77 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 -1.42 0.87 0.05 2.41 -4.36 -1.26 -4.15 121.20 113.34 2hwt s ILE 40 Ca 0.26 -2.01 -0.01 0.00 -0.26 0.00 0.00 60.65 58.63 2hwt s ILE 40 Cb -0.05 -2.35 -0.04 0.00 1.25 0.00 0.00 42.46 41.27 2hwt s ILE 40 CO 0.22 -0.30 -0.03 -1.38 0.24 0.00 0.00 174.94 173.69 2hwt s HIS 41 N -3.53 0.53 -0.12 1.37 -3.43 -1.08 -2.07 115.29 106.96 2hwt s HIS 41 Ca 0.29 -1.06 -0.04 0.00 -0.80 0.00 0.00 55.06 53.45 2hwt s HIS 41 Cb 0.06 -0.39 -0.04 0.00 -1.43 0.00 0.00 32.58 30.78 2hwt s HIS 41 CO 0.09 -0.37 0.04 -0.06 -2.00 0.00 0.00 174.74 172.44 2hwt s PHE 42 N -3.88 3.27 -0.08 0.38 0.08 0.86 -2.29 117.98 116.33 2hwt s PHE 42 Ca 0.07 0.21 -0.05 0.00 0.12 0.00 0.00 56.93 57.28 2hwt s PHE 42 Cb 0.08 -1.90 0.03 0.00 -0.57 0.00 0.00 43.02 40.66 2hwt s PHE 42 CO -0.10 0.43 0.19 -0.65 -0.10 0.00 0.00 175.22 174.99 2hwt s GLN 43 N -0.55 0.18 0.00 0.44 -0.21 -0.72 -1.05 119.66 117.75 2hwt s GLN 43 Ca 0.10 0.38 0.00 0.00 0.02 0.00 0.00 55.36 55.86 2hwt s GLN 43 Cb -0.12 -0.05 0.00 0.00 1.00 0.00 0.00 33.01 33.84 2hwt s GLN 43 CO 0.02 -0.11 0.00 0.41 -2.12 0.00 0.00 175.29 173.49 2hwt n GLY 44 N 3.72 -1.18 3.32 3.09 0.00 -1.24 -1.37 105.19 111.54 2hwt n GLY 44 Ca -0.21 -0.99 -0.30 0.00 0.00 0.00 0.00 46.02 44.53 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 2.24 -0.06 1.61 -0.85 -0.87 -3.08 117.35 113.35 2hwt s TYR 45 Ca 0.00 -0.41 0.01 0.00 -0.52 0.00 0.00 57.07 56.14 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 0.07 -0.05 0.42 -1.52 0.00 0.00 175.55 174.47 2hwt s ILE 46 N -0.74 0.63 -0.28 -3.49 1.01 0.10 -2.31 121.20 116.13 2hwt s ILE 46 Ca 0.11 -0.14 -0.10 0.00 0.00 0.00 0.00 60.65 60.52 2hwt s ILE 46 Cb -0.10 -0.66 -0.04 0.00 0.01 0.00 0.00 42.46 41.67 2hwt s ILE 46 CO 0.01 0.26 0.15 -1.61 0.00 0.00 0.00 174.94 173.75 2hwt s GLU 47 N 1.13 3.79 0.81 2.79 2.02 -1.18 0.34 118.70 128.40 2hwt s GLU 47 Ca -0.07 -0.42 -0.13 0.00 0.02 0.00 0.00 54.97 54.37 2hwt s GLU 47 Cb -0.14 -3.55 0.18 0.00 0.10 0.00 0.00 34.13 30.72 2hwt s GLU 47 CO -0.01 -0.21 1.10 -1.33 0.02 0.00 0.00 175.26 174.82 2hwt n MET 48 N 5.01 -1.02 0.08 1.61 2.81 -1.26 -3.00 117.12 121.35 2hwt n MET 48 Ca -0.15 -1.77 -0.15 0.00 -1.81 0.00 0.00 57.70 53.82 2hwt n MET 48 Cb 0.51 -1.11 -0.09 0.00 -0.71 0.00 0.00 33.22 31.83 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 -0.65 0.00 0.03 3.64 -1.67 -3.41 116.57 114.51 2hwt h LYS 49 Ca -0.36 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.07 2hwt h LYS 49 Cb 1.00 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.97 2hwt h LYS 49 CO 0.26 -0.43 0.00 1.63 -2.27 0.00 0.00 179.45 178.63 2hwt n LYS 50 N -5.47 0.00 -1.83 1.90 5.02 -1.26 -4.98 118.16 111.54 2hwt n LYS 50 Ca -0.07 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 55.87 2hwt n LYS 50 Cb 0.40 0.00 -0.02 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 3.82 -4.03 1.97 0.63 -1.26 -4.89 116.66 112.89 2hwt n ARG 51 Ca 0.00 -3.09 -0.33 0.00 -0.92 0.00 0.00 57.85 53.50 2hwt n ARG 51 Cb 0.00 -2.44 -0.15 0.00 0.45 0.00 0.00 32.46 30.32 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 -1.69 2.48 1.10 5.15 2.01 -1.26 -5.12 115.64 118.31 2hwt s THR 52 Ca 0.55 -1.11 -0.18 0.00 0.31 0.00 0.00 61.69 61.26 2hwt s THR 52 Cb 0.26 -2.23 0.26 0.00 0.01 0.00 0.00 72.50 70.80 2hwt s THR 52 CO -0.15 0.27 1.25 -0.94 -0.69 0.00 0.00 174.62 174.37 2hwt s SER 53 N 1.27 1.91 0.54 3.53 1.04 -1.26 -4.82 113.70 115.91 2hwt s SER 53 Ca 0.00 0.31 0.29 0.00 0.48 0.00 0.00 55.95 57.03 2hwt s SER 53 Cb -0.16 -0.34 1.45 0.00 0.10 0.00 0.00 66.02 67.07 2hwt s SER 53 CO -0.07 -3.48 1.93 0.25 0.98 0.00 0.00 173.24 172.84 2hwt h LEU 54 N -2.15 0.00 -1.79 2.42 5.85 -2.00 0.13 115.31 117.76 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 42.24 2hwt h LEU 54 CO 0.31 0.00 0.46 0.00 -0.34 0.00 0.00 178.44 178.87 2hwt h ALA 55 N 1.61 2.33 -0.12 1.25 0.00 -1.98 0.30 119.26 122.66 2hwt h ALA 55 Ca 0.35 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.19 2hwt h ALA 55 Cb 1.44 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.22 2hwt h ALA 55 CO -0.00 -0.51 -0.16 0.78 0.00 0.00 0.00 179.25 179.35 2hwt h GLY 56 N 0.21 0.35 0.53 0.00 0.00 -1.05 -2.49 103.07 100.61 2hwt h GLY 56 Ca 0.32 -0.38 -0.04 0.00 0.00 0.00 0.00 47.33 47.23 2hwt h GLY 56 CO -0.06 0.34 -0.12 -0.33 0.00 0.00 0.00 176.54 176.37 2hwt h MET 57 N -0.09 0.15 -0.55 4.80 2.07 -1.41 -3.16 114.93 116.75 2hwt h MET 57 Ca 0.01 -0.11 0.14 0.00 -2.07 0.00 0.00 59.70 57.67 2hwt h MET 57 Cb 0.72 0.02 -0.03 0.00 -1.87 0.00 0.00 31.60 30.44 2hwt h MET 57 CO 0.04 0.72 0.38 -0.22 1.07 0.00 0.00 176.91 178.91 2hwt h LYS 58 N -0.39 0.12 -0.35 1.72 3.64 -0.54 0.61 116.57 121.37 2hwt h LYS 58 Ca -0.00 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.41 2hwt h LYS 58 Cb 0.73 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.51 2hwt h LYS 58 CO 0.03 0.08 0.24 0.87 -2.27 0.00 0.00 179.45 178.39 2hwt h LYS 59 N 0.12 0.30 0.15 1.90 1.57 -1.40 0.28 116.57 119.49 2hwt h LYS 59 Ca 0.26 -0.02 -0.30 0.00 -1.87 0.00 0.00 60.65 58.72 2hwt h LYS 59 Cb 0.87 -0.07 0.03 0.00 0.08 0.00 0.00 32.23 33.14 2hwt h LYS 59 CO -0.03 0.20 -1.29 -0.07 -0.57 0.00 0.00 179.45 177.69 2hwt h LEU 60 N 0.31 0.82 -6.28 2.94 4.07 -0.98 -3.40 115.31 112.78 2hwt h LEU 60 Ca 0.15 -0.79 -0.58 0.00 0.08 0.00 0.00 57.88 56.74 2hwt h LEU 60 Cb 0.20 -0.26 -0.39 0.00 1.08 0.00 0.00 40.66 41.30 2hwt h LEU 60 CO -0.03 1.60 -0.99 -0.38 -1.08 0.00 0.00 178.44 177.55 2hwt n ILE 61 N -3.75 -0.89 -2.05 1.22 -0.00 -0.78 -5.08 119.36 108.02 2hwt n ILE 61 Ca -0.14 -3.68 -0.40 0.00 -0.00 0.00 0.00 62.75 58.53 2hwt n ILE 61 Cb 1.01 -1.77 -0.03 0.00 -0.00 0.00 0.00 39.64 38.85 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 -0.41 2.84 0.00 0.38 0.04 0.91 -3.52 135.00 135.23 2hwt s PRO 62 Ca 0.33 0.80 0.00 0.00 0.04 0.00 0.00 61.00 62.18 2hwt s PRO 62 Cb 0.08 -4.32 0.00 0.00 0.04 0.00 0.00 34.50 30.29 2hwt s PRO 62 CO -0.17 -2.47 0.00 0.41 0.04 0.00 0.00 177.00 174.81 2hwt n GLY 63 N 5.60 0.86 3.39 0.56 0.00 -1.26 -5.11 105.19 109.23 2hwt n GLY 63 Ca 0.21 0.00 -0.19 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 -1.13 2.07 -0.40 4.61 0.00 -1.23 -4.94 121.76 120.74 2hwt s ALA 64 Ca 0.00 -1.97 -0.18 0.00 0.00 0.00 0.00 51.96 49.81 2hwt s ALA 64 Cb 0.00 0.82 0.01 0.00 0.00 0.00 0.00 23.12 23.95 2hwt s ALA 64 CO 0.00 -0.37 0.50 -1.58 0.00 0.00 0.00 175.76 174.31 2hwt s HIS 65 N -3.49 3.15 0.25 0.00 2.46 -1.14 -4.98 115.29 111.54 2hwt s HIS 65 Ca 0.37 -0.13 0.09 0.00 0.47 0.00 0.00 55.06 55.86 2hwt s HIS 65 Cb 0.08 -3.00 -0.04 0.00 -0.13 0.00 0.00 32.58 29.49 2hwt s HIS 65 CO 0.14 -0.68 -0.01 -0.06 -2.47 0.00 0.00 174.74 171.66 2hwt s PHE 66 N 2.37 2.71 -0.22 3.88 0.40 -1.26 -0.56 117.98 125.30 2hwt s PHE 66 Ca 0.16 -0.21 -0.04 0.00 -0.60 0.00 0.00 56.93 56.24 2hwt s PHE 66 Cb -0.16 -1.23 0.12 0.00 0.51 0.00 0.00 43.02 42.26 2hwt s PHE 66 CO 0.15 0.60 0.39 -1.21 0.70 0.00 0.00 175.22 175.85 2hwt s GLU 67 N -3.50 0.33 -0.10 0.44 2.02 -0.40 -4.96 118.70 112.53 2hwt s GLU 67 Ca 0.30 0.74 0.15 0.00 0.02 0.00 0.00 54.97 56.18 2hwt s GLU 67 Cb -0.07 -0.14 0.48 0.00 0.10 0.00 0.00 34.13 34.50 2hwt s GLU 67 CO 0.19 -0.48 1.40 1.17 0.02 0.00 0.00 175.26 177.56 2hwt n LYS 68 N 5.38 3.08 0.00 1.61 3.00 -1.26 -2.98 118.16 126.98 2hwt n LYS 68 Ca -0.05 -2.56 0.09 0.00 -0.00 0.00 0.00 58.31 55.79 2hwt n LYS 68 Cb 0.50 -1.64 0.50 0.00 0.00 0.00 0.00 35.03 34.38 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 2hwt n ARG 69 N 0.14 0.37 -2.85 1.64 0.63 -1.26 -4.87 116.66 110.46 2hwt n ARG 69 Ca 0.18 0.08 -0.10 0.00 -0.92 0.00 0.00 57.85 57.09 2hwt n ARG 69 Cb 0.72 -1.50 0.05 0.00 0.45 0.00 0.00 32.46 32.18 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 -1.19 -3.89 0.00 -0.14 1.74 -1.26 -4.91 116.66 107.01 2hwt n ARG 70 Ca 0.11 0.49 0.12 0.00 -0.77 0.00 0.00 57.85 57.79 2hwt n ARG 70 Cb 0.12 -4.43 0.66 0.00 -1.02 0.00 0.00 32.46 27.78 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 -1.11 -0.97 1.13 -0.13 0.00 -1.26 -3.58 105.19 99.28 2hwt n GLY 71 Ca -0.15 -0.13 -0.04 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.18 0.00 -1.53 2.61 -2.24 -1.26 -5.01 114.28 105.67 2hwt n THR 72 Ca 0.14 -0.26 -0.39 0.00 -2.27 0.00 0.00 64.05 61.27 2hwt n THR 72 Cb 0.15 0.63 -0.06 0.00 -2.10 0.00 0.00 70.33 68.95 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 0.12 0.86 0.00 -0.78 10.64 -1.23 -0.28 117.38 126.71 2hwt n GLN 73 Ca -0.19 0.05 0.00 0.00 -1.83 0.00 0.00 57.00 55.02 2hwt n GLN 73 Cb 0.82 -2.93 0.00 0.00 -0.86 0.00 0.00 30.24 27.26 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 3.24 0.10 2.61 0.00 -1.26 -4.84 105.19 111.19 2hwt n GLY 74 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.35 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 1.94 0.16 0.00 1.61 4.39 -1.04 -3.13 114.58 118.51 2hwt h GLU 75 Ca 0.00 -0.22 0.00 0.00 0.34 0.00 0.00 59.36 59.48 2hwt h GLU 75 Cb 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2hwt h GLU 75 CO 0.00 1.05 0.00 0.00 -1.16 0.00 0.00 179.01 178.90 2hwt n ALA 76 N -2.45 1.61 0.26 3.43 0.00 -0.74 -2.22 120.51 120.40 2hwt n ALA 76 Ca -0.04 -0.01 0.14 0.00 0.00 0.00 0.00 53.44 53.54 2hwt n ALA 76 Cb 0.91 -1.26 0.58 0.00 0.00 0.00 0.00 19.45 19.68 2hwt n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.47 -1.82 -2.55 114.38 112.48 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 0.26 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.58 2hwt h ARG 77 CO 0.00 0.08 -0.28 0.00 0.56 0.00 0.00 179.97 180.33 2hwt n ALA 78 N -2.14 1.99 0.09 0.04 0.00 -0.94 -4.81 120.51 114.74 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 0.36 0.11 -0.08 0.00 0.00 0.00 0.00 19.45 19.83 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 -0.28 -0.18 0.00 0.00 3.20 -1.64 -3.45 116.97 114.61 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 0.28 0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.61 2hwt h TYR 79 CO -0.12 0.03 0.00 0.43 -1.64 0.00 0.00 178.16 176.86 2hwt n SER 80 N -5.10 0.00 -4.00 -2.11 7.64 -0.96 -4.62 113.62 104.48 2hwt n SER 80 Ca -0.09 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.53 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 0.64 -3.25 1.43 0.00 -1.26 -4.89 117.12 109.79 2hwt n MET 81 Ca 0.00 -3.41 -0.40 0.00 0.00 0.00 0.00 57.70 53.88 2hwt n MET 81 Cb 0.00 1.62 -0.08 0.00 0.00 0.00 0.00 33.22 34.76 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 -3.58 3.92 0.33 0.03 -0.14 -1.26 -4.95 119.74 114.09 2hwt s LYS 82 Ca 0.15 0.14 0.04 0.00 -1.36 0.00 0.00 55.97 54.94 2hwt s LYS 82 Cb 0.01 -3.70 0.57 0.00 -1.68 0.00 0.00 37.83 33.03 2hwt s LYS 82 CO 0.11 -0.44 1.86 0.93 -0.76 0.00 0.00 175.35 177.05 2hwt h GLU 83 N 8.18 0.55 -0.73 1.68 3.07 -1.93 0.28 114.58 125.68 2hwt h GLU 83 Ca -0.29 -0.12 0.06 0.00 -0.50 0.00 0.00 59.36 58.51 2hwt h GLU 83 Cb 1.14 -0.08 -0.04 0.00 -0.84 0.00 0.00 28.75 28.93 2hwt h GLU 83 CO 0.73 0.58 0.48 0.22 -1.40 0.00 0.00 179.01 179.61 2hwt h ASP 84 N 0.53 0.69 -0.35 1.42 3.58 -2.04 -1.74 116.42 118.51 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 0.35 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 41.25 2hwt h ASP 84 CO 0.01 0.46 0.00 0.35 -2.88 0.00 0.00 179.24 177.18 2hwt n THR 85 N -4.47 0.83 -2.29 2.25 -2.24 -0.94 -4.98 114.28 102.44 2hwt n THR 85 Ca 0.10 -0.92 -0.43 0.00 -2.27 0.00 0.00 64.05 60.54 2hwt n THR 85 Cb 0.20 0.63 -0.02 0.00 -2.10 0.00 0.00 70.33 69.04 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 -1.02 4.23 -0.25 -0.78 3.52 0.93 -2.36 118.95 123.22 2hwt s ARG 86 Ca 0.26 1.84 -0.15 0.00 -0.13 0.00 0.00 55.73 57.55 2hwt s ARG 86 Cb 0.14 -3.80 -0.10 0.00 -1.56 0.00 0.00 34.95 29.63 2hwt s ARG 86 CO 0.19 -0.72 -0.33 1.28 -0.81 0.00 0.00 175.30 174.91 2hwt n LEU 87 N 6.56 1.95 -4.46 -0.88 4.77 0.11 -4.92 117.00 120.13 2hwt n LEU 87 Ca 0.15 0.35 -0.23 0.00 -0.03 0.00 0.00 56.01 56.24 2hwt n LEU 87 Cb 0.44 -0.81 -0.09 0.00 -2.33 0.00 0.00 43.42 40.64 2hwt n LEU 87 CO 0.58 0.30 -0.22 -0.70 -1.33 0.00 0.00 177.39 176.02 2hwt s GLU 88 N -2.61 1.77 0.44 3.23 2.56 -0.11 -4.96 118.70 119.02 2hwt s GLU 88 Ca -0.35 -2.04 0.00 0.00 0.00 0.00 0.00 54.97 52.58 2hwt s GLU 88 Cb 0.11 -0.61 0.00 0.00 2.00 0.00 0.00 34.13 35.64 2hwt s GLU 88 CO 0.47 -0.37 0.00 0.41 -0.56 0.00 0.00 175.26 175.21 2hwt n GLY 89 N -0.77 -1.84 3.68 -1.50 0.00 -1.26 -2.67 105.19 100.82 2hwt n GLY 89 Ca -0.04 -1.80 -0.29 0.00 0.00 0.00 0.00 46.02 43.90 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 0.43 -0.03 1.61 0.04 -1.26 -5.02 135.00 130.77 2hwt s PRO 90 Ca 0.00 0.53 -0.01 0.00 0.04 0.00 0.00 61.00 61.56 2hwt s PRO 90 Cb 0.00 -1.74 0.03 0.00 0.04 0.00 0.00 34.50 32.83 2hwt s PRO 90 CO 0.00 -2.73 0.04 -1.58 0.04 0.00 0.00 177.00 172.77 2hwt s TRP 91 N -2.96 0.06 -0.04 0.56 0.51 -1.00 -5.02 118.94 111.04 2hwt s TRP 91 Ca 0.65 0.18 0.06 0.00 -2.12 0.00 0.00 56.10 54.87 2hwt s TRP 91 Cb -0.19 -0.36 -0.02 0.00 -0.81 0.00 0.00 33.47 32.10 2hwt s TRP 91 CO 0.58 -0.14 -0.22 -1.21 -0.51 0.00 0.00 176.95 175.44 2hwt s GLU 92 N 1.58 2.41 0.11 4.98 8.01 -1.26 -2.13 118.70 132.40 2hwt s GLU 92 Ca -0.03 -0.85 0.02 0.00 0.01 0.00 0.00 54.97 54.12 2hwt s GLU 92 Cb -0.13 -2.19 -0.04 0.00 -4.31 0.00 0.00 34.13 27.46 2hwt s GLU 92 CO -0.03 0.50 -0.05 0.71 0.01 0.00 0.00 175.26 176.41 2hwt s TYR 93 N -0.45 0.95 0.00 1.61 2.02 -0.33 -5.01 117.35 116.15 2hwt s TYR 93 Ca 0.05 -0.95 0.00 0.00 -0.37 0.00 0.00 57.07 55.80 2hwt s TYR 93 Cb -0.12 -0.55 0.00 0.00 -0.40 0.00 0.00 41.96 40.89 2hwt s TYR 93 CO 0.01 -0.18 0.00 0.41 -1.57 0.00 0.00 175.55 174.22 2hwt n GLY 94 N -0.09 -0.24 3.18 0.71 0.00 -1.26 -2.05 105.19 105.44 2hwt n GLY 94 Ca -0.11 -1.05 0.00 0.00 0.00 0.00 0.00 46.02 44.87 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11