#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 1.56 0.19 0.00 0.52 -1.26 -5.15 118.95 114.81 2hwt s ARG 3 Ca 0.00 -1.61 0.06 0.00 -0.52 0.00 0.00 55.73 53.66 2hwt s ARG 3 Cb 0.00 -1.76 -0.04 0.00 0.52 0.00 0.00 34.95 33.67 2hwt s ARG 3 CO 0.00 0.36 0.09 1.14 0.02 0.00 0.00 175.30 176.91 2hwt s GLN 4 N -3.03 2.70 0.21 3.54 -2.07 -1.26 -5.13 119.66 114.63 2hwt s GLN 4 Ca 0.24 -1.03 0.06 0.00 -1.82 0.00 0.00 55.36 52.81 2hwt s GLN 4 Cb -0.06 -2.50 -0.04 0.00 -1.09 0.00 0.00 33.01 29.32 2hwt s GLN 4 CO 0.11 0.45 0.21 0.14 -1.32 0.00 0.00 175.29 174.88 2hwt s VAL 5 N -1.87 4.66 0.29 3.63 -7.23 -1.26 -5.11 120.40 113.51 2hwt s VAL 5 Ca 0.30 -1.17 -0.13 0.00 -1.81 0.00 0.00 61.98 59.17 2hwt s VAL 5 Cb -0.09 -3.47 -0.08 0.00 0.56 0.00 0.00 36.38 33.30 2hwt s VAL 5 CO 0.22 -0.24 0.68 -0.63 -0.31 0.00 0.00 175.10 174.81 2hwt s ILE 6 N -1.95 4.76 0.60 -0.62 1.09 -1.26 -5.07 121.20 118.75 2hwt s ILE 6 Ca 0.33 0.81 -0.14 0.00 -1.10 0.00 0.00 60.65 60.55 2hwt s ILE 6 Cb -0.09 -3.62 -0.04 0.00 -1.06 0.00 0.00 42.46 37.65 2hwt s ILE 6 CO 0.25 -0.13 1.03 0.00 -0.10 0.00 0.00 174.94 175.99 2hwt s TRP 8 N -2.83 3.20 -0.31 0.00 0.52 -0.21 -4.75 118.94 114.56 2hwt s TRP 8 Ca 0.59 -1.01 -0.11 0.00 0.02 0.00 0.00 56.10 55.58 2hwt s TRP 8 Cb -0.13 -2.32 -0.03 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.44 -0.61 0.19 0.00 0.02 0.00 0.00 176.95 176.99 2hwt s PHE 10 N 1.70 1.31 -0.10 0.00 -0.71 -1.22 -1.81 117.98 117.14 2hwt s PHE 10 Ca 0.06 -0.98 -0.00 0.00 -1.04 0.00 0.00 56.93 54.97 2hwt s PHE 10 Cb -0.17 -0.74 0.02 0.00 -1.21 0.00 0.00 43.02 40.92 2hwt s PHE 10 CO 0.09 -0.15 -0.07 0.99 -1.34 0.00 0.00 175.22 174.74 2hwt s THR 11 N -3.58 0.90 -0.25 -4.49 2.01 -0.31 -3.76 115.64 106.17 2hwt s THR 11 Ca 0.25 -0.23 -0.06 0.00 0.31 0.00 0.00 61.69 61.96 2hwt s THR 11 Cb 0.06 -0.93 -0.02 0.00 0.01 0.00 0.00 72.50 71.62 2hwt s THR 11 CO 0.05 0.34 0.04 -0.22 -0.69 0.00 0.00 174.62 174.14 2hwt s LEU 12 N 1.60 3.36 -0.16 4.42 2.96 0.62 -3.12 118.68 128.36 2hwt s LEU 12 Ca 0.02 -0.35 -0.07 0.00 -0.22 0.00 0.00 54.13 53.51 2hwt s LEU 12 Cb -0.13 -1.86 -0.04 0.00 0.50 0.00 0.00 46.19 44.66 2hwt s LEU 12 CO -0.06 -0.06 0.08 0.20 -1.32 0.00 0.00 176.35 175.19 2hwt s ASN 13 N 1.55 5.80 -0.95 3.68 0.01 -1.26 0.21 114.94 123.98 2hwt s ASN 13 Ca 0.06 0.18 -0.10 0.00 -0.71 0.00 0.00 52.86 52.29 2hwt s ASN 13 Cb -0.15 -1.94 -0.01 0.00 0.41 0.00 0.00 41.25 39.56 2hwt s ASN 13 CO 0.01 0.24 0.73 -3.20 -1.51 0.00 0.00 177.10 173.38 2hwt n ASN 14 N 3.07 -5.97 -4.26 -1.22 2.85 -1.16 -4.97 115.26 103.61 2hwt n ASN 14 Ca -0.17 -0.74 -0.29 0.00 -0.11 0.00 0.00 54.58 53.27 2hwt n ASN 14 Cb 0.53 -3.60 0.21 0.00 1.24 0.00 0.00 39.78 38.15 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 -4.86 -0.44 0.00 1.20 0.04 -1.26 -5.00 135.00 124.68 2hwt s PRO 15 Ca 0.24 0.22 0.02 0.00 0.04 0.00 0.00 61.00 61.51 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 0.83 -3.25 0.33 1.28 0.04 0.00 0.00 177.00 176.24 2hwt n LEU 16 N -4.49 0.66 -3.64 -3.56 4.77 -1.26 -5.07 117.00 104.42 2hwt n LEU 16 Ca 0.09 -0.77 -0.02 0.00 -0.03 0.00 0.00 56.01 55.28 2hwt n LEU 16 Cb 0.58 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.66 2hwt n LEU 16 CO 0.51 0.15 1.19 -0.94 -1.33 0.00 0.00 177.39 176.98 2hwt s SER 17 N -0.63 -0.01 0.65 -1.43 1.04 -1.26 -5.17 113.70 106.90 2hwt s SER 17 Ca 0.02 -0.00 -0.15 0.00 0.48 0.00 0.00 55.95 56.29 2hwt s SER 17 Cb 0.01 0.01 -0.01 0.00 0.10 0.00 0.00 66.02 66.14 2hwt s SER 17 CO 0.05 -0.01 1.11 -2.16 0.98 0.00 0.00 173.24 173.21 2hwt s PRO 18 N -2.02 2.85 0.90 4.02 0.04 -1.26 -5.04 135.00 134.49 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 -0.00 -1.96 0.13 0.00 0.04 0.00 0.00 34.50 32.71 2hwt s PRO 18 CO -0.02 -1.21 1.13 -0.51 0.04 0.00 0.00 177.00 176.42 2hwt s LEU 19 N -4.77 2.08 0.09 -3.56 1.43 -1.26 -5.09 118.68 107.60 2hwt s LEU 19 Ca 0.67 1.03 -0.11 0.00 -1.03 0.00 0.00 54.13 54.69 2hwt s LEU 19 Cb -0.21 -3.38 0.01 0.00 0.03 0.00 0.00 46.19 42.64 2hwt s LEU 19 CO 0.40 -2.50 0.26 -0.94 0.23 0.00 0.00 176.35 173.80 2hwt s SER 20 N -3.98 0.00 0.67 2.29 1.04 -1.26 -5.15 113.70 107.32 2hwt s SER 20 Ca 0.63 -0.52 -0.17 0.00 0.48 0.00 0.00 55.95 56.37 2hwt s SER 20 Cb -0.15 0.38 0.01 0.00 0.10 0.00 0.00 66.02 66.35 2hwt s SER 20 CO 0.54 -0.75 1.25 -0.22 0.98 0.00 0.00 173.24 175.03 2hwt s LEU 21 N -2.78 3.48 -0.09 2.42 2.96 -1.26 -5.02 118.68 118.39 2hwt s LEU 21 Ca 0.03 2.49 0.04 0.00 -0.22 0.00 0.00 54.13 56.48 2hwt s LEU 21 Cb 0.04 -4.60 -0.01 0.00 0.50 0.00 0.00 46.19 42.11 2hwt s LEU 21 CO -0.11 -2.07 -0.22 -2.28 -1.32 0.00 0.00 176.35 170.36 2hwt s HIS 22 N -1.65 2.58 0.62 5.38 5.65 -1.26 -5.00 115.29 121.61 2hwt s HIS 22 Ca 0.79 -0.83 0.33 0.00 0.25 0.00 0.00 55.06 55.60 2hwt s HIS 22 Cb -0.33 -1.70 1.86 0.00 -1.18 0.00 0.00 32.58 31.23 2hwt s HIS 22 CO 0.41 -0.29 2.16 -0.44 -0.65 0.00 0.00 174.74 175.94 2hwt h ASP 23 N 6.45 0.00 0.16 9.88 5.19 -2.01 -1.66 116.42 134.43 2hwt h ASP 23 Ca -0.25 0.00 -0.30 0.00 -0.62 0.00 0.00 57.03 55.86 2hwt h ASP 23 Cb 1.21 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.73 2hwt h ASP 23 CO 0.49 0.00 -1.47 -1.28 -3.12 0.00 0.00 179.24 173.86 2hwt h SER 24 N 0.00 0.53 -2.74 6.45 0.87 -2.00 -3.47 113.55 113.20 2hwt h SER 24 Ca 0.04 -0.91 -0.24 0.00 -1.23 0.00 0.00 61.79 59.45 2hwt h SER 24 Cb 0.32 -0.17 0.12 0.00 -0.44 0.00 0.00 62.40 62.23 2hwt h SER 24 CO -0.00 1.67 0.11 1.15 -0.53 0.00 0.00 176.83 179.23 2hwt n MET 25 N -3.81 -1.96 0.00 2.24 0.00 -0.62 -2.50 117.12 110.47 2hwt n MET 25 Ca -0.23 -1.10 0.00 0.00 0.00 0.00 0.00 57.70 56.37 2hwt n MET 25 Cb 0.98 -0.95 0.00 0.00 0.00 0.00 0.00 33.22 33.24 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 -3.34 0.32 -4.04 3.17 4.76 -0.84 -4.65 118.16 113.55 2hwt n LYS 26 Ca 0.09 0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.41 2hwt n LYS 26 Cb 0.35 -0.91 -0.12 0.00 -1.84 0.00 0.00 35.03 32.52 2hwt n LYS 26 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 2hwt s TYR 27 N -1.81 0.51 -0.09 2.13 5.04 -1.23 -2.64 117.35 119.25 2hwt s TYR 27 Ca 0.00 -0.46 0.02 0.00 -2.44 0.00 0.00 57.07 54.18 2hwt s TYR 27 Cb 0.00 -0.32 0.01 0.00 0.35 0.00 0.00 41.96 42.01 2hwt s TYR 27 CO 0.00 -0.11 -0.14 -1.17 -1.34 0.00 0.00 175.55 172.79 2hwt s LEU 28 N -1.39 1.68 -0.04 6.97 2.96 -0.11 -3.31 118.68 125.44 2hwt s LEU 28 Ca -0.11 -0.38 -0.01 0.00 -0.22 0.00 0.00 54.13 53.41 2hwt s LEU 28 Cb -0.09 -1.00 0.03 0.00 0.50 0.00 0.00 46.19 45.63 2hwt s LEU 28 CO -0.00 0.02 0.04 -0.69 -1.32 0.00 0.00 176.35 174.40 2hwt s VAL 29 N 0.89 -0.01 0.03 1.68 1.01 -1.12 -0.15 120.40 122.73 2hwt s VAL 29 Ca -0.09 0.32 -0.17 0.00 0.00 0.00 0.00 61.98 62.04 2hwt s VAL 29 Cb -0.15 -0.20 0.03 0.00 0.00 0.00 0.00 36.38 36.06 2hwt s VAL 29 CO 0.00 0.17 0.38 -0.72 0.00 0.00 0.00 175.10 174.94 2hwt s TYR 30 N 1.85 -0.23 0.04 5.22 1.13 -1.20 -1.99 117.35 122.16 2hwt s TYR 30 Ca 0.01 0.22 -0.00 0.00 -1.41 0.00 0.00 57.07 55.89 2hwt s TYR 30 Cb -0.12 0.17 -0.03 0.00 -1.10 0.00 0.00 41.96 40.88 2hwt s TYR 30 CO -0.03 -0.52 -0.04 -1.14 -2.51 0.00 0.00 175.55 171.31 2hwt s GLN 31 N -2.19 0.51 -0.04 -3.49 0.74 0.12 -2.92 119.66 112.38 2hwt s GLN 31 Ca -0.07 -0.97 -0.14 0.00 0.05 0.00 0.00 55.36 54.23 2hwt s GLN 31 Cb -0.02 0.11 -0.05 0.00 1.10 0.00 0.00 33.01 34.15 2hwt s GLN 31 CO -0.01 -0.07 0.37 0.99 -0.55 0.00 0.00 175.29 176.02 2hwt s THR 32 N -2.80 5.13 0.16 -0.34 2.01 -1.15 -1.79 115.64 116.86 2hwt s THR 32 Ca -0.02 0.75 0.01 0.00 0.31 0.00 0.00 61.69 62.73 2hwt s THR 32 Cb -0.00 -3.68 -0.04 0.00 0.01 0.00 0.00 72.50 68.79 2hwt s THR 32 CO -0.06 0.54 0.02 -1.61 -0.69 0.00 0.00 174.62 172.82 2hwt s GLU 33 N -0.72 1.06 -0.10 4.92 2.02 -0.76 -0.10 118.70 125.02 2hwt s GLU 33 Ca 0.22 -1.51 0.01 0.00 0.02 0.00 0.00 54.97 53.71 2hwt s GLU 33 Cb -0.16 -0.10 -0.02 0.00 0.10 0.00 0.00 34.13 33.95 2hwt s GLU 33 CO 0.11 -0.18 -0.12 -1.14 0.02 0.00 0.00 175.26 173.95 2hwt s GLN 34 N -3.96 3.03 0.00 1.61 -0.44 -0.74 -2.14 119.66 117.01 2hwt s GLN 34 Ca 0.24 -0.66 0.00 0.00 -2.50 0.00 0.00 55.36 52.44 2hwt s GLN 34 Cb 0.07 -2.56 0.00 0.00 -1.64 0.00 0.00 33.01 28.87 2hwt s GLN 34 CO 0.03 0.41 0.00 0.41 0.50 0.00 0.00 175.29 176.64 2hwt n GLY 35 N 2.96 2.53 3.32 2.59 0.00 -1.26 -4.85 105.19 110.47 2hwt n GLY 35 Ca -0.18 -0.09 -0.37 0.00 0.00 0.00 0.00 46.02 45.38 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 0.14 -1.23 1.61 0.28 -1.26 -4.66 120.64 115.51 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 -1.47 0.00 0.00 1.43 0.00 0.00 31.44 31.40 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 -2.25 -1.93 0.10 -1.84 0.00 -1.26 -4.52 120.51 108.81 2hwt n ALA 37 Ca 0.07 0.35 0.20 0.00 0.00 0.00 0.00 53.44 54.06 2hwt n ALA 37 Cb 0.51 -1.19 0.73 0.00 0.00 0.00 0.00 19.45 19.50 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 1.42 0.00 0.00 0.00 0.00 -2.06 -3.41 103.07 99.01 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 -3.59 0.00 -4.68 0.19 3.02 -1.26 -5.03 115.26 103.92 2hwt n ASN 39 Ca 0.07 -0.88 -0.25 0.00 -0.03 0.00 0.00 54.58 53.50 2hwt n ASN 39 Cb 0.65 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.73 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 -0.71 2.53 0.21 2.41 -4.36 -1.26 -4.46 121.20 115.56 2hwt s ILE 40 Ca 0.00 -1.86 0.10 0.00 -0.26 0.00 0.00 60.65 58.63 2hwt s ILE 40 Cb 0.00 -2.90 -0.05 0.00 1.25 0.00 0.00 42.46 40.77 2hwt s ILE 40 CO 0.00 -0.12 -0.20 -1.38 0.24 0.00 0.00 174.94 173.48 2hwt s HIS 41 N -2.55 2.05 -0.11 1.37 -3.43 -0.91 -3.00 115.29 108.71 2hwt s HIS 41 Ca 0.37 -0.42 -0.02 0.00 -0.80 0.00 0.00 55.06 54.19 2hwt s HIS 41 Cb 0.02 -0.97 -0.03 0.00 -1.43 0.00 0.00 32.58 30.17 2hwt s HIS 41 CO 0.21 0.48 -0.02 -0.06 -2.00 0.00 0.00 174.74 173.35 2hwt s PHE 42 N -2.23 3.08 -0.00 0.38 0.40 0.13 -1.82 117.98 117.92 2hwt s PHE 42 Ca 0.22 0.01 -0.08 0.00 -0.60 0.00 0.00 56.93 56.47 2hwt s PHE 42 Cb -0.05 -1.84 0.01 0.00 0.51 0.00 0.00 43.02 41.64 2hwt s PHE 42 CO 0.10 0.28 0.17 -0.65 0.70 0.00 0.00 175.22 175.81 2hwt s GLN 43 N -0.43 0.50 0.00 0.44 -0.21 -0.74 -0.27 119.66 118.95 2hwt s GLN 43 Ca 0.07 -0.34 0.00 0.00 0.02 0.00 0.00 55.36 55.12 2hwt s GLN 43 Cb -0.12 0.21 0.00 0.00 1.00 0.00 0.00 33.01 34.10 2hwt s GLN 43 CO 0.02 -0.12 0.00 0.41 -2.12 0.00 0.00 175.29 173.48 2hwt n GLY 44 N 1.49 -1.21 3.24 3.09 0.00 -1.25 0.14 105.19 110.70 2hwt n GLY 44 Ca -0.22 -1.09 -0.28 0.00 0.00 0.00 0.00 46.02 44.43 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 2.01 -0.07 1.61 1.13 -0.84 -3.46 117.35 114.73 2hwt s TYR 45 Ca 0.00 -0.42 0.01 0.00 -1.41 0.00 0.00 57.07 55.26 2hwt s TYR 45 Cb 0.00 -1.30 0.02 0.00 -1.10 0.00 0.00 41.96 39.58 2hwt s TYR 45 CO 0.00 -0.06 -0.09 0.42 -2.51 0.00 0.00 175.55 173.31 2hwt s ILE 46 N -0.44 0.93 -0.31 -3.49 1.01 -0.47 -2.77 121.20 115.66 2hwt s ILE 46 Ca 0.06 -0.33 -0.11 0.00 0.00 0.00 0.00 60.65 60.27 2hwt s ILE 46 Cb -0.09 -0.90 -0.02 0.00 0.01 0.00 0.00 42.46 41.46 2hwt s ILE 46 CO -0.00 0.32 0.19 -1.61 0.00 0.00 0.00 174.94 173.84 2hwt s GLU 47 N 0.95 3.54 0.91 2.79 2.02 -1.21 -1.04 118.70 126.66 2hwt s GLU 47 Ca -0.10 -0.60 -0.15 0.00 0.02 0.00 0.00 54.97 54.15 2hwt s GLU 47 Cb -0.15 -3.66 0.21 0.00 0.10 0.00 0.00 34.13 30.63 2hwt s GLU 47 CO 0.00 -0.36 1.24 -1.33 0.02 0.00 0.00 175.26 174.83 2hwt n MET 48 N 5.04 -1.16 0.11 1.61 2.81 -1.26 -1.98 117.12 122.30 2hwt n MET 48 Ca -0.14 -1.99 -0.14 0.00 -1.81 0.00 0.00 57.70 53.62 2hwt n MET 48 Cb 0.50 -1.25 -0.09 0.00 -0.71 0.00 0.00 33.22 31.67 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 1.63 -1.75 -3.40 116.57 112.43 2hwt h LYS 49 Ca -0.40 0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.44 2hwt h LYS 49 Cb 1.13 0.15 0.00 0.00 -0.60 0.00 0.00 32.23 32.90 2hwt h LYS 49 CO 0.29 -0.43 0.00 1.63 -3.45 0.00 0.00 179.45 177.49 2hwt n LYS 50 N -5.04 0.00 -1.14 1.90 5.02 -1.26 -4.97 118.16 112.67 2hwt n LYS 50 Ca -0.08 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 55.98 2hwt n LYS 50 Cb 0.36 0.00 0.02 0.00 -0.02 0.00 0.00 35.03 35.39 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 2.12 -3.65 1.97 3.00 -1.26 -4.89 116.66 113.95 2hwt n ARG 51 Ca 0.00 -2.11 -0.39 0.00 -0.00 0.00 0.00 57.85 55.36 2hwt n ARG 51 Cb 0.00 -1.87 -0.12 0.00 0.00 0.00 0.00 32.46 30.47 2hwt n ARG 51 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.63 178.62 2hwt s THR 52 N -2.83 4.61 1.09 5.15 2.01 -1.26 -5.09 115.64 119.32 2hwt s THR 52 Ca 0.44 -0.41 -0.18 0.00 0.31 0.00 0.00 61.69 61.85 2hwt s THR 52 Cb 0.33 -3.35 0.25 0.00 0.01 0.00 0.00 72.50 69.74 2hwt s THR 52 CO -0.07 0.07 1.25 -0.94 -0.69 0.00 0.00 174.62 174.25 2hwt s SER 53 N 1.62 1.98 0.54 3.53 1.04 -1.26 -4.83 113.70 116.32 2hwt s SER 53 Ca 0.05 0.32 0.28 0.00 0.48 0.00 0.00 55.95 57.08 2hwt s SER 53 Cb -0.17 -0.37 1.45 0.00 0.10 0.00 0.00 66.02 67.03 2hwt s SER 53 CO 0.06 -3.44 1.94 0.25 0.98 0.00 0.00 173.24 173.03 2hwt h LEU 54 N -2.13 0.00 -1.72 2.42 5.85 -2.01 0.65 115.31 118.38 2hwt h LEU 54 Ca -0.44 0.00 0.19 0.00 0.84 0.00 0.00 57.88 58.47 2hwt h LEU 54 Cb 1.25 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.23 2hwt h LEU 54 CO 0.32 0.00 0.53 0.00 -0.34 0.00 0.00 178.44 178.95 2hwt h ALA 55 N 1.63 2.35 -0.20 1.25 0.00 -1.98 0.23 119.26 122.54 2hwt h ALA 55 Ca 0.31 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 55.13 2hwt h ALA 55 Cb 1.31 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 2hwt h ALA 55 CO -0.00 -0.58 -0.21 0.78 0.00 0.00 0.00 179.25 179.24 2hwt h GLY 56 N 0.26 0.54 0.53 0.00 0.00 -1.18 -2.46 103.07 100.75 2hwt h GLY 56 Ca 0.39 -0.56 -0.04 0.00 0.00 0.00 0.00 47.33 47.11 2hwt h GLY 56 CO -0.09 0.51 -0.13 -0.33 0.00 0.00 0.00 176.54 176.50 2hwt h MET 57 N 0.17 0.16 -0.63 4.80 2.07 -1.33 -3.18 114.93 117.00 2hwt h MET 57 Ca 0.03 -0.12 0.14 0.00 -2.07 0.00 0.00 59.70 57.68 2hwt h MET 57 Cb 0.76 0.02 -0.04 0.00 -1.87 0.00 0.00 31.60 30.48 2hwt h MET 57 CO 0.05 0.74 0.43 -0.22 1.07 0.00 0.00 176.91 178.98 2hwt h LYS 58 N -0.39 0.25 -0.42 1.72 3.64 -0.69 0.65 116.57 121.32 2hwt h LYS 58 Ca -0.00 -0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.42 2hwt h LYS 58 Cb 0.75 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.50 2hwt h LYS 58 CO 0.03 0.16 0.29 -0.22 -2.27 0.00 0.00 179.45 177.43 2hwt h LYS 59 N 0.25 0.31 0.20 1.90 3.64 -1.41 0.29 116.57 121.75 2hwt h LYS 59 Ca 0.30 -0.02 -0.32 0.00 -1.27 0.00 0.00 60.65 59.34 2hwt h LYS 59 Cb 0.83 -0.07 0.02 0.00 -0.41 0.00 0.00 32.23 32.61 2hwt h LYS 59 CO -0.06 0.20 -1.49 -0.07 -2.27 0.00 0.00 179.45 175.76 2hwt h LEU 60 N 0.32 0.66 -6.32 5.20 4.07 -0.98 -3.41 115.31 114.86 2hwt h LEU 60 Ca 0.19 -0.77 -0.58 0.00 0.08 0.00 0.00 57.88 56.79 2hwt h LEU 60 Cb 0.33 -0.22 -0.39 0.00 1.08 0.00 0.00 40.66 41.47 2hwt h LEU 60 CO -0.04 1.62 -0.96 -0.38 -1.08 0.00 0.00 178.44 177.60 2hwt n ILE 61 N -3.62 -0.58 -2.06 1.22 -0.00 -0.77 -5.07 119.36 108.48 2hwt n ILE 61 Ca -0.17 -3.84 -0.40 0.00 -0.00 0.00 0.00 62.75 58.34 2hwt n ILE 61 Cb 1.08 -1.82 -0.03 0.00 -0.00 0.00 0.00 39.64 38.87 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 -0.61 2.89 0.00 0.38 0.04 0.97 -3.92 135.00 134.75 2hwt s PRO 62 Ca 0.33 0.85 0.00 0.00 0.04 0.00 0.00 61.00 62.22 2hwt s PRO 62 Cb 0.08 -4.31 0.00 0.00 0.04 0.00 0.00 34.50 30.31 2hwt s PRO 62 CO -0.16 -2.41 0.00 0.41 0.04 0.00 0.00 177.00 174.88 2hwt n GLY 63 N 5.58 0.61 3.48 0.56 0.00 -1.26 -5.11 105.19 109.05 2hwt n GLY 63 Ca 0.21 -0.17 -0.12 0.00 0.00 0.00 0.00 46.02 45.93 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 0.48 -0.39 4.61 0.00 -1.25 -4.90 121.76 120.31 2hwt s ALA 64 Ca 0.00 -1.33 -0.14 0.00 0.00 0.00 0.00 51.96 50.50 2hwt s ALA 64 Cb 0.00 1.16 0.01 0.00 0.00 0.00 0.00 23.12 24.29 2hwt s ALA 64 CO 0.00 -0.79 0.27 -1.58 0.00 0.00 0.00 175.76 173.66 2hwt s HIS 65 N -3.52 3.24 0.23 0.00 2.46 -1.18 -4.98 115.29 111.53 2hwt s HIS 65 Ca 0.29 -0.58 0.08 0.00 0.47 0.00 0.00 55.06 55.32 2hwt s HIS 65 Cb 0.01 -2.54 -0.04 0.00 -0.13 0.00 0.00 32.58 29.88 2hwt s HIS 65 CO 0.15 -0.55 0.04 -0.06 -2.47 0.00 0.00 174.74 171.85 2hwt s PHE 66 N 1.67 2.84 -0.27 3.88 0.40 -1.26 -1.16 117.98 124.07 2hwt s PHE 66 Ca 0.05 -0.17 -0.05 0.00 -0.60 0.00 0.00 56.93 56.15 2hwt s PHE 66 Cb -0.19 -1.30 0.14 0.00 0.51 0.00 0.00 43.02 42.18 2hwt s PHE 66 CO 0.09 0.57 0.53 -1.21 0.70 0.00 0.00 175.22 175.90 2hwt s GLU 67 N -3.47 0.47 0.00 0.44 0.41 -0.75 -4.97 118.70 110.83 2hwt s GLU 67 Ca 0.30 1.06 0.00 0.00 -0.41 0.00 0.00 54.97 55.93 2hwt s GLU 67 Cb -0.08 0.41 0.00 0.00 -1.78 0.00 0.00 34.13 32.68 2hwt s GLU 67 CO 0.21 -0.41 0.00 1.17 -0.49 0.00 0.00 175.26 175.73 2hwt n LYS 68 N 5.41 2.14 0.00 1.61 4.81 -1.26 -3.04 118.16 127.83 2hwt n LYS 68 Ca -0.07 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.37 2hwt n LYS 68 Cb 0.50 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.55 2hwt n LYS 68 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2hwt n ARG 69 N 0.00 0.00 -2.73 1.64 0.63 -1.26 -3.30 116.66 111.64 2hwt n ARG 69 Ca 0.00 0.00 -0.02 0.00 -0.92 0.00 0.00 57.85 56.91 2hwt n ARG 69 Cb 0.00 0.00 0.10 0.00 0.45 0.00 0.00 32.46 33.01 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 0.00 1.48 0.36 -0.14 5.12 -1.26 -4.93 116.66 117.29 2hwt n ARG 70 Ca 0.00 -2.13 -0.18 0.00 -1.93 0.00 0.00 57.85 53.62 2hwt n ARG 70 Cb 0.00 -0.37 -0.09 0.00 -1.16 0.00 0.00 32.46 30.84 2hwt n ARG 70 CO 0.00 0.00 0.00 0.78 -1.93 0.00 0.00 177.63 176.48 2hwt h GLY 71 N 1.70 -0.93 -1.19 -0.13 0.00 -1.73 -3.41 103.07 97.37 2hwt h GLY 71 Ca -0.32 0.35 -0.02 0.00 0.00 0.00 0.00 47.33 47.34 2hwt h GLY 71 CO -0.03 -0.34 -0.12 2.41 0.00 0.00 0.00 176.54 178.46 2hwt n THR 72 N -5.47 0.00 -2.40 4.70 -1.04 -1.26 -5.06 114.28 103.76 2hwt n THR 72 Ca -0.13 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 61.85 2hwt n THR 72 Cb 0.37 0.15 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 2hwt n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2hwt n GLN 73 N 0.01 0.00 0.00 -2.82 6.02 -1.26 -3.06 117.38 116.27 2hwt n GLN 73 Ca -0.04 0.00 0.13 0.00 -0.01 0.00 0.00 57.00 57.08 2hwt n GLN 73 Cb 0.57 0.00 0.73 0.00 1.02 0.00 0.00 30.24 32.56 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2hwt n GLY 74 N 0.00 -0.95 0.32 1.08 0.00 -1.26 -3.48 105.19 100.90 2hwt n GLY 74 Ca 0.00 -0.15 0.16 0.00 0.00 0.00 0.00 46.02 46.03 2hwt n GLY 74 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2hwt h GLU 75 N 0.00 0.00 0.00 1.61 4.81 -2.01 0.72 114.58 119.71 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 0.10 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.48 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 -1.63 -1.45 119.26 121.93 2hwt h ALA 76 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.98 2hwt h ALA 76 Cb 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 2hwt h ALA 76 CO -0.00 0.00 0.00 -0.09 0.00 0.00 0.00 179.25 179.16 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 2.43 -1.14 -1.84 114.38 113.83 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 0.12 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.67 2hwt h ARG 77 CO 0.00 0.00 -0.11 0.00 -1.51 0.00 0.00 179.97 178.35 2hwt n ALA 78 N -2.06 2.13 -0.28 2.80 0.00 -0.58 -4.78 120.51 117.74 2hwt n ALA 78 Ca -0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 53.44 53.29 2hwt n ALA 78 Cb 0.22 0.06 0.12 0.00 0.00 0.00 0.00 19.45 19.85 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 -0.11 0.89 0.00 0.00 3.20 -1.64 -3.45 116.97 115.88 2hwt h TYR 79 Ca 0.00 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 2hwt h TYR 79 Cb 0.11 -0.29 0.00 0.00 1.54 0.00 0.00 36.73 38.09 2hwt h TYR 79 CO -0.05 0.45 0.00 0.43 -1.64 0.00 0.00 178.16 177.36 2hwt n SER 80 N -4.67 0.00 -3.51 -2.11 7.64 -0.69 -4.63 113.62 105.66 2hwt n SER 80 Ca 0.11 0.00 -0.18 0.00 1.01 0.00 0.00 58.87 59.80 2hwt n SER 80 Cb 0.17 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.28 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 1.68 -0.15 1.43 -1.94 -1.26 -4.91 119.30 114.15 2hwt s MET 81 Ca 0.00 -1.96 -0.29 0.00 -1.71 0.00 0.00 55.69 51.72 2hwt s MET 81 Cb 0.00 0.29 -0.03 0.00 2.01 0.00 0.00 34.83 37.10 2hwt s MET 81 CO 0.00 -0.60 1.43 0.21 -0.01 0.00 0.00 175.02 176.04 2hwt s LYS 82 N -3.56 4.15 0.34 2.03 2.20 -1.26 -4.90 119.74 118.74 2hwt s LYS 82 Ca 0.40 1.80 0.05 0.00 -0.36 0.00 0.00 55.97 57.85 2hwt s LYS 82 Cb 0.03 -3.87 0.63 0.00 -1.51 0.00 0.00 37.83 33.11 2hwt s LYS 82 CO 0.25 -0.84 1.89 0.93 -0.36 0.00 0.00 175.35 177.21 2hwt h GLU 83 N 8.97 0.51 -0.86 4.03 5.08 -1.94 -1.11 114.58 129.26 2hwt h GLU 83 Ca -0.31 -0.10 0.15 0.00 -1.00 0.00 0.00 59.36 58.09 2hwt h GLU 83 Cb 1.13 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 30.24 2hwt h GLU 83 CO 0.97 0.53 0.56 -0.44 -1.00 0.00 0.00 179.01 179.63 2hwt h ASP 84 N 0.50 0.58 -0.40 1.42 3.32 -2.03 0.36 116.42 120.16 2hwt h ASP 84 Ca 0.11 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.19 2hwt h ASP 84 Cb 0.31 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.78 2hwt h ASP 84 CO 0.01 0.29 0.00 0.35 -1.72 0.00 0.00 179.24 178.17 2hwt n THR 85 N -4.54 0.76 -2.14 0.35 -2.24 -0.93 -4.97 114.28 100.58 2hwt n THR 85 Ca 0.17 -0.88 -0.42 0.00 -2.27 0.00 0.00 64.05 60.64 2hwt n THR 85 Cb 0.50 0.71 -0.03 0.00 -2.10 0.00 0.00 70.33 69.41 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 -1.10 4.21 -0.15 -0.78 3.52 0.11 -1.80 118.95 122.96 2hwt s ARG 86 Ca 0.31 2.03 -0.16 0.00 -0.13 0.00 0.00 55.73 57.78 2hwt s ARG 86 Cb 0.17 -3.87 -0.05 0.00 -1.56 0.00 0.00 34.95 29.64 2hwt s ARG 86 CO 0.23 -0.78 -0.31 1.28 -0.81 0.00 0.00 175.30 174.91 2hwt n LEU 87 N 6.76 1.85 -4.60 -0.88 4.77 -0.05 -4.88 117.00 119.96 2hwt n LEU 87 Ca 0.16 0.31 -0.28 0.00 -0.03 0.00 0.00 56.01 56.17 2hwt n LEU 87 Cb 0.43 -0.70 -0.09 0.00 -2.33 0.00 0.00 43.42 40.74 2hwt n LEU 87 CO 0.60 -0.32 -0.25 -0.70 -1.33 0.00 0.00 177.39 175.39 2hwt s GLU 88 N -2.81 1.97 0.64 3.23 2.56 0.85 -4.97 118.70 120.16 2hwt s GLU 88 Ca -0.26 -2.19 0.00 0.00 0.00 0.00 0.00 54.97 52.52 2hwt s GLU 88 Cb 0.04 -1.13 0.00 0.00 2.00 0.00 0.00 34.13 35.03 2hwt s GLU 88 CO 0.38 -0.31 0.00 0.41 -0.56 0.00 0.00 175.26 175.18 2hwt n GLY 89 N -0.99 -1.95 3.68 -1.50 0.00 -1.26 -2.94 105.19 100.23 2hwt n GLY 89 Ca -0.09 -1.66 -0.29 0.00 0.00 0.00 0.00 46.02 43.98 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 -5.01 135.00 130.83 2hwt s PRO 90 Ca 0.00 0.53 0.01 0.00 0.04 0.00 0.00 61.00 61.57 2hwt s PRO 90 Cb 0.00 -1.74 -0.02 0.00 0.04 0.00 0.00 34.50 32.78 2hwt s PRO 90 CO 0.00 -2.74 -0.04 -1.58 0.04 0.00 0.00 177.00 172.68 2hwt s TRP 91 N -2.96 0.36 -0.02 0.56 0.51 -1.15 -5.02 118.94 111.22 2hwt s TRP 91 Ca 0.65 -0.51 0.02 0.00 -2.12 0.00 0.00 56.10 54.14 2hwt s TRP 91 Cb -0.19 -0.24 -0.00 0.00 -0.81 0.00 0.00 33.47 32.23 2hwt s TRP 91 CO 0.58 -0.16 -0.09 -1.21 -0.51 0.00 0.00 176.95 175.56 2hwt s GLU 92 N -1.47 0.81 0.09 4.98 2.02 -1.26 -3.27 118.70 120.61 2hwt s GLU 92 Ca -0.14 -0.29 -0.03 0.00 0.02 0.00 0.00 54.97 54.53 2hwt s GLU 92 Cb -0.10 -0.78 -0.03 0.00 0.10 0.00 0.00 34.13 33.32 2hwt s GLU 92 CO -0.01 0.14 0.06 0.71 0.02 0.00 0.00 175.26 176.18 2hwt s TYR 93 N 0.03 0.58 0.00 1.61 1.51 0.79 -5.01 117.35 116.86 2hwt s TYR 93 Ca -0.00 -1.04 0.00 0.00 -1.01 0.00 0.00 57.07 55.02 2hwt s TYR 93 Cb -0.06 -0.35 0.00 0.00 -0.11 0.00 0.00 41.96 41.44 2hwt s TYR 93 CO 0.00 -0.48 0.00 0.41 -1.11 0.00 0.00 175.55 174.37 2hwt n GLY 94 N -0.01 -0.38 0.00 0.71 0.00 -1.26 -0.94 105.19 103.31 2hwt n GLY 94 Ca -0.11 -1.45 0.00 0.00 0.00 0.00 0.00 46.02 44.46 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11