#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 1.22 0.22 0.00 1.81 -1.26 -5.15 118.95 115.78 2hwt s ARG 3 Ca 0.00 -1.20 0.09 0.00 -1.72 0.00 0.00 55.73 52.90 2hwt s ARG 3 Cb 0.00 -1.54 -0.04 0.00 -0.45 0.00 0.00 34.95 32.92 2hwt s ARG 3 CO 0.00 0.36 -0.04 -0.65 -0.68 0.00 0.00 175.30 174.30 2hwt s GLN 4 N -1.90 2.23 0.19 3.54 -0.21 -1.26 -5.14 119.66 117.11 2hwt s GLN 4 Ca 0.08 -1.30 0.08 0.00 0.02 0.00 0.00 55.36 54.25 2hwt s GLN 4 Cb -0.10 -2.20 -0.04 0.00 1.00 0.00 0.00 33.01 31.66 2hwt s GLN 4 CO 0.05 0.41 -0.16 0.14 -2.12 0.00 0.00 175.29 173.60 2hwt s VAL 5 N -1.98 1.80 0.32 1.09 -7.23 -1.26 -5.14 120.40 108.00 2hwt s VAL 5 Ca 0.28 -2.11 -0.13 0.00 -1.81 0.00 0.00 61.98 58.21 2hwt s VAL 5 Cb -0.08 -1.97 -0.08 0.00 0.56 0.00 0.00 36.38 34.81 2hwt s VAL 5 CO 0.18 -0.48 0.70 -0.63 -0.31 0.00 0.00 175.10 174.55 2hwt s ILE 6 N -2.60 4.75 0.60 -0.62 1.09 -1.26 -5.04 121.20 118.12 2hwt s ILE 6 Ca 0.20 0.79 -0.14 0.00 -1.10 0.00 0.00 60.65 60.39 2hwt s ILE 6 Cb -0.03 -3.63 -0.04 0.00 -1.06 0.00 0.00 42.46 37.70 2hwt s ILE 6 CO 0.07 -0.22 1.04 0.00 -0.10 0.00 0.00 174.94 175.73 2hwt s TRP 8 N -2.71 3.17 -0.23 0.00 0.52 0.89 -4.79 118.94 115.78 2hwt s TRP 8 Ca 0.60 -0.76 -0.11 0.00 0.02 0.00 0.00 56.10 55.86 2hwt s TRP 8 Cb -0.13 -2.32 -0.05 0.00 -1.15 0.00 0.00 33.47 29.82 2hwt s TRP 8 CO 0.41 -0.51 0.17 0.00 0.02 0.00 0.00 176.95 177.04 2hwt s PHE 10 N 0.98 0.58 -0.06 0.00 -0.71 -1.22 -1.10 117.98 116.45 2hwt s PHE 10 Ca 0.08 -0.99 0.01 0.00 -1.04 0.00 0.00 56.93 54.99 2hwt s PHE 10 Cb -0.13 -0.29 0.02 0.00 -1.21 0.00 0.00 43.02 41.41 2hwt s PHE 10 CO 0.04 -0.56 -0.07 0.99 -1.34 0.00 0.00 175.22 174.29 2hwt s THR 11 N -3.98 0.76 -0.21 -4.49 2.01 0.00 -3.65 115.64 106.09 2hwt s THR 11 Ca 0.17 -0.22 -0.02 0.00 0.31 0.00 0.00 61.69 61.93 2hwt s THR 11 Cb 0.06 -0.77 0.01 0.00 0.01 0.00 0.00 72.50 71.81 2hwt s THR 11 CO -0.02 0.29 -0.10 -0.22 -0.69 0.00 0.00 174.62 173.88 2hwt s LEU 12 N 1.08 2.71 -0.16 4.42 2.96 0.55 -2.67 118.68 127.56 2hwt s LEU 12 Ca -0.08 -0.59 -0.08 0.00 -0.22 0.00 0.00 54.13 53.16 2hwt s LEU 12 Cb -0.14 -1.64 -0.05 0.00 0.50 0.00 0.00 46.19 44.87 2hwt s LEU 12 CO -0.01 -0.04 0.13 0.54 -1.32 0.00 0.00 176.35 175.65 2hwt s ASN 13 N 1.38 6.22 -0.95 3.68 2.20 -1.26 0.16 114.94 126.38 2hwt s ASN 13 Ca 0.04 0.32 -0.10 0.00 -0.94 0.00 0.00 52.86 52.18 2hwt s ASN 13 Cb -0.14 -2.06 -0.01 0.00 -2.00 0.00 0.00 41.25 37.04 2hwt s ASN 13 CO -0.07 0.28 0.73 -3.20 -2.94 0.00 0.00 177.10 171.90 2hwt n ASN 14 N 2.87 -5.95 -4.24 3.54 2.85 -1.14 -4.96 115.26 108.22 2hwt n ASN 14 Ca -0.18 -0.74 -0.29 0.00 -0.11 0.00 0.00 54.58 53.26 2hwt n ASN 14 Cb 0.53 -3.55 0.21 0.00 1.24 0.00 0.00 39.78 38.21 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 -4.85 -0.46 0.00 1.20 0.04 -1.26 -5.01 135.00 124.66 2hwt s PRO 15 Ca 0.23 0.21 0.00 0.00 0.04 0.00 0.00 61.00 61.48 2hwt s PRO 15 Cb -0.08 -1.66 -0.00 0.00 0.04 0.00 0.00 34.50 32.80 2hwt s PRO 15 CO 0.84 -3.26 0.24 -0.11 0.04 0.00 0.00 177.00 174.75 2hwt n LEU 16 N -4.49 0.48 -3.64 -3.56 -0.00 -1.26 -5.07 117.00 99.47 2hwt n LEU 16 Ca 0.09 -0.74 -0.02 0.00 -0.00 0.00 0.00 56.01 55.34 2hwt n LEU 16 Cb 0.58 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 43.99 2hwt n LEU 16 CO 0.51 0.12 1.18 -0.94 -0.00 0.00 0.00 177.39 178.26 2hwt s SER 17 N -0.52 -0.02 0.66 1.96 1.04 -1.26 -5.17 113.70 110.41 2hwt s SER 17 Ca 0.00 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.28 2hwt s SER 17 Cb 0.00 0.02 0.00 0.00 0.10 0.00 0.00 66.02 66.14 2hwt s SER 17 CO 0.00 -0.03 1.11 -2.16 0.98 0.00 0.00 173.24 173.14 2hwt s PRO 18 N -2.05 2.77 0.97 4.02 0.04 -1.26 -5.04 135.00 134.45 2hwt s PRO 18 Ca 0.12 1.38 -0.13 0.00 0.04 0.00 0.00 61.00 62.40 2hwt s PRO 18 Cb -0.00 -1.95 0.17 0.00 0.04 0.00 0.00 34.50 32.76 2hwt s PRO 18 CO -0.03 -1.27 1.13 -0.51 0.04 0.00 0.00 177.00 176.37 2hwt s LEU 19 N -4.93 1.80 0.05 -3.56 1.43 -1.26 -5.09 118.68 107.13 2hwt s LEU 19 Ca 0.67 0.95 -0.09 0.00 -1.03 0.00 0.00 54.13 54.62 2hwt s LEU 19 Cb -0.20 -3.16 0.00 0.00 0.03 0.00 0.00 46.19 42.86 2hwt s LEU 19 CO 0.42 -2.87 0.19 -0.94 0.23 0.00 0.00 176.35 173.39 2hwt s SER 20 N -3.91 0.05 0.66 2.29 1.04 -1.26 -5.15 113.70 107.42 2hwt s SER 20 Ca 0.65 -0.44 -0.17 0.00 0.48 0.00 0.00 55.95 56.48 2hwt s SER 20 Cb -0.15 0.30 -0.00 0.00 0.10 0.00 0.00 66.02 66.27 2hwt s SER 20 CO 0.55 -0.60 1.22 -0.22 0.98 0.00 0.00 173.24 175.16 2hwt s LEU 21 N -2.28 3.50 -0.12 2.42 2.96 -1.26 -4.92 118.68 118.98 2hwt s LEU 21 Ca -0.03 2.39 0.02 0.00 -0.22 0.00 0.00 54.13 56.29 2hwt s LEU 21 Cb 0.00 -4.60 -0.01 0.00 0.50 0.00 0.00 46.19 42.09 2hwt s LEU 21 CO -0.06 -1.91 -0.18 -2.28 -1.32 0.00 0.00 176.35 170.61 2hwt s HIS 22 N -1.75 2.71 0.61 5.38 5.65 -1.26 -4.99 115.29 121.64 2hwt s HIS 22 Ca 0.76 -0.84 0.30 0.00 0.25 0.00 0.00 55.06 55.53 2hwt s HIS 22 Cb -0.30 -1.79 1.65 0.00 -1.18 0.00 0.00 32.58 30.95 2hwt s HIS 22 CO 0.39 -0.32 2.02 -0.44 -0.65 0.00 0.00 174.74 175.74 2hwt h ASP 23 N 6.76 0.00 0.23 9.88 5.19 -1.99 -0.29 116.42 136.19 2hwt h ASP 23 Ca -0.24 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 55.83 2hwt h ASP 23 Cb 1.22 0.00 0.03 0.00 0.18 0.00 0.00 39.33 40.76 2hwt h ASP 23 CO 0.52 0.00 -1.59 0.28 -3.12 0.00 0.00 179.24 175.33 2hwt h SER 24 N 0.00 0.76 -3.46 6.45 0.02 -2.00 -3.47 113.55 111.85 2hwt h SER 24 Ca 0.10 -0.93 -0.34 0.00 -0.84 0.00 0.00 61.79 59.77 2hwt h SER 24 Cb 0.70 -0.25 0.14 0.00 0.14 0.00 0.00 62.40 63.13 2hwt h SER 24 CO -0.00 1.75 0.33 1.15 -1.14 0.00 0.00 176.83 178.92 2hwt n MET 25 N -3.68 -1.09 -0.09 3.45 0.00 -0.12 -2.03 117.12 113.57 2hwt n MET 25 Ca -0.20 -1.64 -0.13 0.00 0.00 0.00 0.00 57.70 55.72 2hwt n MET 25 Cb 1.09 -1.11 -0.08 0.00 0.00 0.00 0.00 33.22 33.13 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 -3.29 0.44 -3.61 3.17 5.02 -1.04 -4.69 118.16 114.16 2hwt n LYS 26 Ca 0.13 0.11 -0.16 0.00 -2.02 0.00 0.00 58.31 56.38 2hwt n LYS 26 Cb 0.46 -1.33 -0.07 0.00 -0.02 0.00 0.00 35.03 34.07 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 -2.35 -0.58 -0.17 2.13 -0.85 -1.26 0.01 117.35 114.28 2hwt s TYR 27 Ca -0.24 1.13 -0.03 0.00 -0.52 0.00 0.00 57.07 57.41 2hwt s TYR 27 Cb 0.07 0.30 -0.02 0.00 0.38 0.00 0.00 41.96 42.69 2hwt s TYR 27 CO 0.40 -0.48 -0.06 -1.17 -1.52 0.00 0.00 175.55 172.71 2hwt s LEU 28 N -0.75 3.00 -0.12 -3.49 2.96 -0.85 -3.81 118.68 115.62 2hwt s LEU 28 Ca -0.08 -0.26 0.01 0.00 -0.22 0.00 0.00 54.13 53.57 2hwt s LEU 28 Cb -0.02 -1.72 0.02 0.00 0.50 0.00 0.00 46.19 44.96 2hwt s LEU 28 CO 0.06 0.11 -0.13 -0.69 -1.32 0.00 0.00 176.35 174.38 2hwt s VAL 29 N 0.71 1.40 0.02 1.68 1.01 -1.09 -0.02 120.40 124.10 2hwt s VAL 29 Ca -0.03 -0.55 -0.14 0.00 0.00 0.00 0.00 61.98 61.26 2hwt s VAL 29 Cb -0.15 -1.32 0.02 0.00 0.00 0.00 0.00 36.38 34.93 2hwt s VAL 29 CO 0.02 0.43 0.31 -0.72 0.00 0.00 0.00 175.10 175.14 2hwt s TYR 30 N 1.35 -0.14 0.09 5.22 -0.85 -1.13 -1.78 117.35 120.11 2hwt s TYR 30 Ca 0.01 0.09 0.02 0.00 -0.52 0.00 0.00 57.07 56.66 2hwt s TYR 30 Cb -0.13 0.10 -0.04 0.00 0.38 0.00 0.00 41.96 42.26 2hwt s TYR 30 CO -0.07 -0.46 -0.07 -0.65 -1.52 0.00 0.00 175.55 172.78 2hwt s GLN 31 N -2.08 0.78 -0.03 -3.49 -0.21 -0.36 -3.04 119.66 111.23 2hwt s GLN 31 Ca -0.08 -1.23 -0.14 0.00 0.02 0.00 0.00 55.36 53.93 2hwt s GLN 31 Cb -0.02 -0.22 -0.05 0.00 1.00 0.00 0.00 33.01 33.71 2hwt s GLN 31 CO -0.00 -0.00 0.38 0.99 -2.12 0.00 0.00 175.29 174.53 2hwt s THR 32 N -3.20 5.10 0.14 -0.19 2.01 -1.09 -2.03 115.64 116.38 2hwt s THR 32 Ca 0.08 0.77 -0.00 0.00 0.31 0.00 0.00 61.69 62.85 2hwt s THR 32 Cb 0.02 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.81 2hwt s THR 32 CO -0.04 0.55 0.03 -1.61 -0.69 0.00 0.00 174.62 172.87 2hwt s GLU 33 N -0.84 0.97 -0.13 4.92 2.02 -0.86 -0.00 118.70 124.77 2hwt s GLU 33 Ca 0.23 -1.46 -0.00 0.00 0.02 0.00 0.00 54.97 53.76 2hwt s GLU 33 Cb -0.16 0.07 -0.02 0.00 0.10 0.00 0.00 34.13 34.12 2hwt s GLU 33 CO 0.12 -0.21 -0.12 -1.14 0.02 0.00 0.00 175.26 173.93 2hwt s GLN 34 N -4.00 3.35 0.00 1.61 2.00 -0.94 -2.29 119.66 119.40 2hwt s GLN 34 Ca 0.23 -0.67 0.00 0.00 -2.00 0.00 0.00 55.36 52.92 2hwt s GLN 34 Cb 0.07 -2.64 0.00 0.00 0.80 0.00 0.00 33.01 31.24 2hwt s GLN 34 CO 0.02 0.25 0.00 0.41 -0.50 0.00 0.00 175.29 175.46 2hwt n GLY 35 N 3.44 3.23 3.33 2.59 0.00 -1.26 -4.88 105.19 111.63 2hwt n GLY 35 Ca -0.18 -0.17 -0.37 0.00 0.00 0.00 0.00 46.02 45.31 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 0.13 -1.21 1.61 0.28 -1.26 -4.67 120.64 115.52 2hwt n GLU 36 Ca 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 57.16 57.07 2hwt n GLU 36 Cb 0.00 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.38 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 -2.30 -1.84 0.25 -1.84 0.00 -1.26 -4.51 120.51 109.00 2hwt n ALA 37 Ca 0.07 0.35 0.18 0.00 0.00 0.00 0.00 53.44 54.03 2hwt n ALA 37 Cb 0.51 -1.19 0.84 0.00 0.00 0.00 0.00 19.45 19.60 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 1.23 0.00 0.00 0.00 0.00 -2.06 -3.41 103.07 98.83 2hwt h GLY 38 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2hwt h GLY 38 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.24 2hwt n ASN 39 N -3.30 0.00 -4.69 0.19 5.03 -1.26 -5.04 115.26 106.19 2hwt n ASN 39 Ca 0.01 -0.90 -0.24 0.00 0.87 0.00 0.00 54.58 54.32 2hwt n ASN 39 Cb 0.40 0.00 -0.08 0.00 -1.02 0.00 0.00 39.78 39.09 2hwt n ASN 39 CO 0.00 0.00 0.00 0.27 -1.83 0.00 0.00 177.26 175.70 2hwt s ILE 40 N -0.62 2.64 0.20 2.41 -4.36 -1.26 -4.46 121.20 115.75 2hwt s ILE 40 Ca 0.00 -1.82 0.09 0.00 -0.26 0.00 0.00 60.65 58.67 2hwt s ILE 40 Cb 0.00 -2.91 -0.04 0.00 1.25 0.00 0.00 42.46 40.75 2hwt s ILE 40 CO 0.00 -0.14 -0.18 -1.38 0.24 0.00 0.00 174.94 173.49 2hwt s HIS 41 N -2.52 1.91 -0.14 1.37 -3.43 -0.97 -2.89 115.29 108.63 2hwt s HIS 41 Ca 0.37 -0.47 -0.04 0.00 -0.80 0.00 0.00 55.06 54.13 2hwt s HIS 41 Cb 0.01 -0.91 -0.03 0.00 -1.43 0.00 0.00 32.58 30.22 2hwt s HIS 41 CO 0.21 0.42 0.00 -0.06 -2.00 0.00 0.00 174.74 173.32 2hwt s PHE 42 N -2.39 3.13 -0.08 0.38 0.40 0.12 -2.04 117.98 117.51 2hwt s PHE 42 Ca 0.21 -0.03 -0.05 0.00 -0.60 0.00 0.00 56.93 56.45 2hwt s PHE 42 Cb -0.04 -1.93 0.03 0.00 0.51 0.00 0.00 43.02 41.59 2hwt s PHE 42 CO 0.08 0.19 0.19 -0.65 0.70 0.00 0.00 175.22 175.73 2hwt s GLN 43 N -0.06 0.18 0.00 0.44 -0.21 -0.86 -0.33 119.66 118.82 2hwt s GLN 43 Ca 0.04 0.36 0.00 0.00 0.02 0.00 0.00 55.36 55.77 2hwt s GLN 43 Cb -0.13 -0.02 0.00 0.00 1.00 0.00 0.00 33.01 33.86 2hwt s GLN 43 CO 0.02 -0.10 0.00 0.41 -2.12 0.00 0.00 175.29 173.50 2hwt n GLY 44 N 3.61 0.51 3.28 3.09 0.00 -1.24 -1.22 105.19 113.23 2hwt n GLY 44 Ca -0.19 -0.76 -0.28 0.00 0.00 0.00 0.00 46.02 44.79 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 -2.18 2.05 -0.04 1.61 1.13 -0.74 -3.39 117.35 115.79 2hwt s TYR 45 Ca 0.00 -0.39 0.00 0.00 -1.41 0.00 0.00 57.07 55.27 2hwt s TYR 45 Cb 0.00 -1.25 0.03 0.00 -1.10 0.00 0.00 41.96 39.64 2hwt s TYR 45 CO 0.00 0.07 -0.01 0.42 -2.51 0.00 0.00 175.55 173.52 2hwt s ILE 46 N -0.73 0.28 -0.28 -3.49 1.01 -0.38 -2.67 121.20 114.94 2hwt s ILE 46 Ca 0.09 0.06 -0.08 0.00 0.00 0.00 0.00 60.65 60.73 2hwt s ILE 46 Cb -0.09 -0.38 -0.01 0.00 0.01 0.00 0.00 42.46 41.99 2hwt s ILE 46 CO 0.01 0.19 0.10 -1.61 0.00 0.00 0.00 174.94 173.63 2hwt s GLU 47 N 1.23 3.39 0.99 2.79 2.02 -1.25 -0.07 118.70 127.80 2hwt s GLU 47 Ca -0.07 -0.66 -0.16 0.00 0.02 0.00 0.00 54.97 54.10 2hwt s GLU 47 Cb -0.13 -3.41 0.23 0.00 0.10 0.00 0.00 34.13 30.91 2hwt s GLU 47 CO -0.02 -0.33 1.34 -1.64 0.02 0.00 0.00 175.26 174.63 2hwt s MET 48 N 1.58 0.38 0.10 1.61 -1.94 -1.26 -2.49 119.30 117.28 2hwt s MET 48 Ca 0.05 -0.57 -0.34 0.00 -1.71 0.00 0.00 55.69 53.12 2hwt s MET 48 Cb -0.16 -1.84 -0.15 0.00 2.01 0.00 0.00 34.83 34.69 2hwt s MET 48 CO 0.04 -2.56 1.54 -0.22 -0.01 0.00 0.00 175.02 173.80 2hwt h LYS 49 N -1.73 -0.76 0.00 2.03 3.64 -1.68 -3.41 116.57 114.66 2hwt h LYS 49 Ca -0.44 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 2hwt h LYS 49 Cb 1.21 0.17 0.00 0.00 -0.41 0.00 0.00 32.23 33.21 2hwt h LYS 49 CO 0.32 -0.50 0.00 1.63 -2.27 0.00 0.00 179.45 178.62 2hwt n LYS 50 N -5.40 0.00 -1.39 1.90 5.02 -1.26 -4.96 118.16 112.06 2hwt n LYS 50 Ca -0.09 0.00 -0.26 0.00 -2.02 0.00 0.00 58.31 55.94 2hwt n LYS 50 Cb 0.41 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.34 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N -1.09 2.79 -3.95 1.97 0.63 -1.26 -4.86 116.66 110.89 2hwt n ARG 51 Ca 0.00 -2.08 -0.35 0.00 -0.92 0.00 0.00 57.85 54.50 2hwt n ARG 51 Cb 0.00 -2.26 -0.14 0.00 0.45 0.00 0.00 32.46 30.51 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 -0.49 2.94 1.00 5.15 2.01 -1.26 -5.11 115.64 119.87 2hwt s THR 52 Ca 0.62 -0.97 -0.17 0.00 0.31 0.00 0.00 61.69 61.48 2hwt s THR 52 Cb 0.31 -2.48 0.22 0.00 0.01 0.00 0.00 72.50 70.56 2hwt s THR 52 CO -0.11 0.21 1.34 -0.94 -0.69 0.00 0.00 174.62 174.43 2hwt s SER 53 N 1.34 2.79 0.53 3.53 1.04 -1.26 -4.85 113.70 116.83 2hwt s SER 53 Ca 0.01 0.20 0.28 0.00 0.48 0.00 0.00 55.95 56.92 2hwt s SER 53 Cb -0.16 -0.18 1.43 0.00 0.10 0.00 0.00 66.02 67.21 2hwt s SER 53 CO -0.04 -2.93 1.94 0.25 0.98 0.00 0.00 173.24 173.44 2hwt h LEU 54 N -1.78 0.01 -1.80 2.42 5.85 -2.00 0.12 115.31 118.12 2hwt h LEU 54 Ca -0.44 0.00 0.16 0.00 0.84 0.00 0.00 57.88 58.44 2hwt h LEU 54 Cb 1.22 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 2hwt h LEU 54 CO 0.33 0.01 0.46 0.00 -0.34 0.00 0.00 178.44 178.89 2hwt h ALA 55 N 1.63 2.34 -0.21 1.25 0.00 -1.98 0.12 119.26 122.41 2hwt h ALA 55 Ca 0.35 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.11 2hwt h ALA 55 Cb 1.38 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.17 2hwt h ALA 55 CO -0.01 -0.52 -0.42 0.78 0.00 0.00 0.00 179.25 179.08 2hwt h GLY 56 N 0.19 0.71 0.42 0.00 0.00 -1.08 -2.58 103.07 100.73 2hwt h GLY 56 Ca 0.32 -0.84 -0.01 0.00 0.00 0.00 0.00 47.33 46.80 2hwt h GLY 56 CO -0.06 0.76 -0.03 -0.33 0.00 0.00 0.00 176.54 176.88 2hwt h MET 57 N 0.34 0.04 -0.56 4.80 2.07 -1.32 -3.17 114.93 117.12 2hwt h MET 57 Ca 0.01 -0.03 0.14 0.00 -2.07 0.00 0.00 59.70 57.75 2hwt h MET 57 Cb 1.02 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.72 2hwt h MET 57 CO 0.09 0.64 0.39 1.57 1.07 0.00 0.00 176.91 180.67 2hwt h LYS 58 N -0.56 0.15 -0.43 1.72 2.10 -0.92 0.47 116.57 119.11 2hwt h LYS 58 Ca -0.00 -0.01 0.08 0.00 -2.00 0.00 0.00 60.65 58.72 2hwt h LYS 58 Cb 0.64 -0.03 -0.02 0.00 -0.90 0.00 0.00 32.23 31.91 2hwt h LYS 58 CO 0.01 0.10 0.30 -0.22 -2.00 0.00 0.00 179.45 177.63 2hwt h LYS 59 N 0.15 0.20 0.22 0.07 3.64 -1.43 0.38 116.57 119.80 2hwt h LYS 59 Ca 0.27 -0.01 -0.33 0.00 -1.27 0.00 0.00 60.65 59.30 2hwt h LYS 59 Cb 0.85 -0.05 0.03 0.00 -0.41 0.00 0.00 32.23 32.65 2hwt h LYS 59 CO -0.04 0.13 -1.53 -0.07 -2.27 0.00 0.00 179.45 175.68 2hwt h LEU 60 N 0.21 0.72 -6.26 5.20 4.07 -1.01 -3.41 115.31 114.82 2hwt h LEU 60 Ca 0.20 -0.84 -0.58 0.00 0.08 0.00 0.00 57.88 56.73 2hwt h LEU 60 Cb 0.51 -0.23 -0.38 0.00 1.08 0.00 0.00 40.66 41.63 2hwt h LEU 60 CO -0.03 1.67 -1.00 -0.38 -1.08 0.00 0.00 178.44 177.62 2hwt n ILE 61 N -3.65 -0.92 -2.05 1.22 -0.00 -0.70 -5.02 119.36 108.24 2hwt n ILE 61 Ca -0.18 -3.68 -0.40 0.00 -0.00 0.00 0.00 62.75 58.50 2hwt n ILE 61 Cb 1.09 -1.77 -0.03 0.00 -0.00 0.00 0.00 39.64 38.93 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 -0.42 2.81 0.00 0.38 0.04 0.12 -4.10 135.00 133.84 2hwt s PRO 62 Ca 0.34 0.77 0.00 0.00 0.04 0.00 0.00 61.00 62.15 2hwt s PRO 62 Cb 0.08 -4.33 0.00 0.00 0.04 0.00 0.00 34.50 30.29 2hwt s PRO 62 CO -0.17 -2.51 0.00 0.41 0.04 0.00 0.00 177.00 174.77 2hwt n GLY 63 N 5.61 0.12 3.83 0.56 0.00 -1.26 -5.11 105.19 108.94 2hwt n GLY 63 Ca 0.21 -0.51 -0.08 0.00 0.00 0.00 0.00 46.02 45.64 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 0.00 -1.02 -0.40 4.61 0.00 -1.26 -4.90 121.76 118.79 2hwt s ALA 64 Ca 0.00 -0.46 -0.19 0.00 0.00 0.00 0.00 51.96 51.31 2hwt s ALA 64 Cb 0.00 0.82 0.01 0.00 0.00 0.00 0.00 23.12 23.96 2hwt s ALA 64 CO 0.00 -1.01 0.52 -1.58 0.00 0.00 0.00 175.76 173.69 2hwt s HIS 65 N -3.53 3.14 0.22 0.00 2.46 -1.09 -4.97 115.29 111.52 2hwt s HIS 65 Ca 0.13 -0.08 0.08 0.00 0.47 0.00 0.00 55.06 55.67 2hwt s HIS 65 Cb -0.05 -3.04 -0.04 0.00 -0.13 0.00 0.00 32.58 29.31 2hwt s HIS 65 CO 0.08 -0.69 0.00 -0.06 -2.47 0.00 0.00 174.74 171.60 2hwt s PHE 66 N 2.43 2.77 -0.21 3.88 0.40 -1.26 -0.82 117.98 125.18 2hwt s PHE 66 Ca 0.18 -0.18 -0.04 0.00 -0.60 0.00 0.00 56.93 56.28 2hwt s PHE 66 Cb -0.16 -1.28 0.11 0.00 0.51 0.00 0.00 43.02 42.20 2hwt s PHE 66 CO 0.15 0.56 0.37 -1.21 0.70 0.00 0.00 175.22 175.79 2hwt s GLU 67 N -3.34 0.30 -0.12 0.44 2.02 -0.26 -4.97 118.70 112.78 2hwt s GLU 67 Ca 0.29 0.69 0.15 0.00 0.02 0.00 0.00 54.97 56.12 2hwt s GLU 67 Cb -0.08 -0.23 0.48 0.00 0.10 0.00 0.00 34.13 34.41 2hwt s GLU 67 CO 0.19 -0.48 1.39 0.36 0.02 0.00 0.00 175.26 176.74 2hwt n LYS 68 N 5.37 3.02 -0.21 1.61 -0.00 -1.26 -3.00 118.16 123.69 2hwt n LYS 68 Ca -0.06 -2.62 0.05 0.00 -0.00 0.00 0.00 58.31 55.68 2hwt n LYS 68 Cb 0.50 -1.69 0.15 0.00 -0.00 0.00 0.00 35.03 33.98 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 -0.10 1.92 -2.40 -1.58 0.63 -1.26 -4.93 116.66 108.94 2hwt n ARG 69 Ca 0.19 -1.17 -0.02 0.00 -0.92 0.00 0.00 57.85 55.92 2hwt n ARG 69 Cb 0.76 -1.36 0.00 0.00 0.45 0.00 0.00 32.46 32.31 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 0.39 -1.11 0.24 -0.14 1.74 -1.26 -4.87 116.66 111.65 2hwt n ARG 70 Ca 0.11 1.29 0.18 0.00 -0.77 0.00 0.00 57.85 58.66 2hwt n ARG 70 Cb 0.34 -4.11 0.87 0.00 -1.02 0.00 0.00 32.46 28.55 2hwt n ARG 70 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 2hwt h GLY 71 N 0.71 0.00 -1.35 -0.13 0.00 -1.91 -3.27 103.07 97.13 2hwt h GLY 71 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.27 2hwt h GLY 71 CO 0.16 0.00 -0.13 2.41 0.00 0.00 0.00 176.54 178.98 2hwt n THR 72 N -3.44 0.00 -2.26 4.70 -1.04 -1.26 -5.07 114.28 105.92 2hwt n THR 72 Ca 0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.02 2hwt n THR 72 Cb 0.35 0.23 0.00 0.00 -1.82 0.00 0.00 70.33 69.08 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 0.00 0.00 0.31 -2.82 7.27 -1.24 -2.34 117.38 118.57 2hwt n GLN 73 Ca -0.13 0.00 0.18 0.00 0.07 0.00 0.00 57.00 57.13 2hwt n GLN 73 Cb 0.50 0.00 0.98 0.00 2.41 0.00 0.00 30.24 34.13 2hwt n GLN 73 CO 0.00 0.00 0.00 0.78 0.07 0.00 0.00 177.06 177.91 2hwt h GLY 74 N 0.00 0.00 1.63 1.69 0.00 -1.97 -1.11 103.07 103.31 2hwt h GLY 74 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.37 2hwt h GLY 74 CO 0.00 0.00 0.15 -2.09 0.00 0.00 0.00 176.54 174.60 2hwt h GLU 75 N 0.00 0.00 0.00 4.80 4.81 -1.93 0.52 114.58 122.78 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 0.27 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.65 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 1.84 1.00 0.00 2.92 0.00 -0.95 -1.84 119.26 122.23 2hwt h ALA 76 Ca 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2hwt h ALA 76 Cb 0.36 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 2hwt h ALA 76 CO -0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 179.25 179.11 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.43 -1.11 0.14 114.38 115.84 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 0.09 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.64 2hwt h ARG 77 CO 0.00 0.05 0.00 0.00 -1.51 0.00 0.00 179.97 178.51 2hwt n ALA 78 N -2.30 0.00 0.15 2.80 0.00 -0.69 -4.60 120.51 115.87 2hwt n ALA 78 Ca -0.02 -0.10 -0.13 0.00 0.00 0.00 0.00 53.44 53.18 2hwt n ALA 78 Cb 0.15 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.54 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 -0.69 0.00 0.00 3.20 -1.65 -3.44 116.97 114.39 2hwt h TYR 79 Ca 0.00 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.88 2hwt h TYR 79 Cb 0.00 0.28 0.00 0.00 1.54 0.00 0.00 36.73 38.55 2hwt h TYR 79 CO 0.00 -0.37 0.00 0.43 -1.64 0.00 0.00 178.16 176.58 2hwt n SER 80 N -5.38 0.00 -4.60 -2.11 7.64 0.47 -4.60 113.62 105.04 2hwt n SER 80 Ca -0.08 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.53 2hwt n SER 80 Cb 0.29 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.39 2hwt n SER 80 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 2hwt s MET 81 N 0.00 1.95 -0.14 1.43 1.00 -1.26 -4.97 119.30 117.30 2hwt s MET 81 Ca 0.00 -2.13 -0.20 0.00 0.00 0.00 0.00 55.69 53.36 2hwt s MET 81 Cb 0.00 -1.47 -0.03 0.00 0.00 0.00 0.00 34.83 33.33 2hwt s MET 81 CO 0.00 -0.13 0.58 0.21 0.00 0.00 0.00 175.02 175.68 2hwt s LYS 82 N -3.77 4.30 0.35 2.03 2.20 -1.26 -4.96 119.74 118.64 2hwt s LYS 82 Ca 0.30 0.60 0.05 0.00 -0.36 0.00 0.00 55.97 56.56 2hwt s LYS 82 Cb 0.08 -3.50 0.66 0.00 -1.51 0.00 0.00 37.83 33.56 2hwt s LYS 82 CO 0.15 -0.03 1.91 0.93 -0.36 0.00 0.00 175.35 177.96 2hwt h GLU 83 N 7.06 0.52 -0.71 4.03 3.07 -1.93 0.21 114.58 126.83 2hwt h GLU 83 Ca -0.37 -0.09 0.06 0.00 -0.50 0.00 0.00 59.36 58.46 2hwt h GLU 83 Cb 1.17 -0.08 -0.04 0.00 -0.84 0.00 0.00 28.75 28.95 2hwt h GLU 83 CO 0.76 0.51 0.46 0.22 -1.40 0.00 0.00 179.01 179.56 2hwt h ASP 84 N 0.50 0.65 -0.35 1.42 3.58 -2.03 -1.63 116.42 118.56 2hwt h ASP 84 Ca 0.11 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.57 2hwt h ASP 84 Cb 0.25 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.16 2hwt h ASP 84 CO 0.00 0.42 0.00 0.41 -2.88 0.00 0.00 179.24 177.20 2hwt n THR 85 N -4.48 0.80 -2.51 2.25 -1.04 -0.88 -4.97 114.28 103.46 2hwt n THR 85 Ca 0.10 -0.90 -0.43 0.00 -2.04 0.00 0.00 64.05 60.78 2hwt n THR 85 Cb 0.22 0.65 -0.02 0.00 -1.82 0.00 0.00 70.33 69.36 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 -1.03 4.27 -0.18 -2.82 3.52 0.69 -2.22 118.95 121.17 2hwt s ARG 86 Ca 0.26 1.56 -0.18 0.00 -0.13 0.00 0.00 55.73 57.25 2hwt s ARG 86 Cb 0.14 -3.69 -0.06 0.00 -1.56 0.00 0.00 34.95 29.78 2hwt s ARG 86 CO 0.19 -0.63 -0.35 1.28 -0.81 0.00 0.00 175.30 174.98 2hwt n LEU 87 N 6.26 1.93 -4.56 -0.88 4.77 1.00 -4.89 117.00 120.62 2hwt n LEU 87 Ca 0.13 0.33 -0.26 0.00 -0.03 0.00 0.00 56.01 56.17 2hwt n LEU 87 Cb 0.46 -0.74 -0.09 0.00 -2.33 0.00 0.00 43.42 40.71 2hwt n LEU 87 CO 0.54 -0.21 -0.24 -0.70 -1.33 0.00 0.00 177.39 175.45 2hwt s GLU 88 N -2.87 1.91 0.44 3.23 2.56 0.43 -4.96 118.70 119.43 2hwt s GLU 88 Ca -0.29 -2.14 0.00 0.00 0.00 0.00 0.00 54.97 52.53 2hwt s GLU 88 Cb 0.05 -1.02 0.00 0.00 2.00 0.00 0.00 34.13 35.16 2hwt s GLU 88 CO 0.43 -0.31 0.00 0.41 -0.56 0.00 0.00 175.26 175.23 2hwt n GLY 89 N -0.93 -1.85 3.67 -1.50 0.00 -1.26 -2.67 105.19 100.64 2hwt n GLY 89 Ca -0.08 -1.79 -0.29 0.00 0.00 0.00 0.00 46.02 43.86 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 0.24 -0.02 1.61 0.04 -1.26 -5.02 135.00 130.59 2hwt s PRO 90 Ca 0.00 0.46 -0.01 0.00 0.04 0.00 0.00 61.00 61.49 2hwt s PRO 90 Cb 0.00 -1.72 0.01 0.00 0.04 0.00 0.00 34.50 32.83 2hwt s PRO 90 CO 0.00 -2.85 0.04 -1.58 0.04 0.00 0.00 177.00 172.66 2hwt s TRP 91 N -2.97 -0.04 0.10 0.56 0.51 -1.17 -5.02 118.94 110.91 2hwt s TRP 91 Ca 0.66 0.13 0.10 0.00 -2.12 0.00 0.00 56.10 54.87 2hwt s TRP 91 Cb -0.18 -0.04 -0.04 0.00 -0.81 0.00 0.00 33.47 32.40 2hwt s TRP 91 CO 0.58 -0.04 -0.24 -1.21 -0.51 0.00 0.00 176.95 175.53 2hwt s GLU 92 N 0.28 1.66 0.11 4.98 2.02 -1.26 -2.83 118.70 123.66 2hwt s GLU 92 Ca -0.02 -1.21 -0.02 0.00 0.02 0.00 0.00 54.97 53.74 2hwt s GLU 92 Cb -0.03 -2.00 -0.04 0.00 0.10 0.00 0.00 34.13 32.16 2hwt s GLU 92 CO -0.01 0.48 0.05 0.71 0.02 0.00 0.00 175.26 176.51 2hwt s TYR 93 N -1.01 0.74 0.00 1.61 1.51 0.96 -4.96 117.35 116.21 2hwt s TYR 93 Ca 0.14 -1.16 0.00 0.00 -1.01 0.00 0.00 57.07 55.05 2hwt s TYR 93 Cb -0.10 -0.43 0.00 0.00 -0.11 0.00 0.00 41.96 41.32 2hwt s TYR 93 CO 0.06 -0.49 0.00 0.41 -1.11 0.00 0.00 175.55 174.42 2hwt n GLY 94 N -0.05 2.32 3.85 0.71 0.00 -1.26 -2.00 105.19 108.75 2hwt n GLY 94 Ca -0.08 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.48 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11