#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 3.98 0.27 0.00 3.00 -1.26 -5.09 118.95 119.84 2hwt s ARG 3 Ca 0.00 -0.34 -0.18 0.00 0.00 0.00 0.00 55.73 55.20 2hwt s ARG 3 Cb 0.00 -3.21 -0.09 0.00 0.00 0.00 0.00 34.95 31.65 2hwt s ARG 3 CO 0.00 0.27 0.75 1.14 0.00 0.00 0.00 175.30 177.46 2hwt s GLN 4 N 0.37 4.19 0.25 3.54 -2.07 -1.26 -5.09 119.66 119.59 2hwt s GLN 4 Ca 0.03 0.84 0.11 0.00 -1.82 0.00 0.00 55.36 54.52 2hwt s GLN 4 Cb -0.12 -2.69 -0.05 0.00 -1.09 0.00 0.00 33.01 29.06 2hwt s GLN 4 CO 0.00 0.29 -0.18 0.14 -1.32 0.00 0.00 175.29 174.22 2hwt s VAL 5 N -1.71 2.59 0.30 3.63 -7.23 -1.26 -5.14 120.40 111.58 2hwt s VAL 5 Ca 0.48 -2.20 -0.13 0.00 -1.81 0.00 0.00 61.98 58.31 2hwt s VAL 5 Cb -0.14 -2.32 -0.08 0.00 0.56 0.00 0.00 36.38 34.39 2hwt s VAL 5 CO 0.20 -0.30 0.68 -0.63 -0.31 0.00 0.00 175.10 174.74 2hwt s ILE 6 N -2.20 4.76 0.57 -0.62 1.09 -1.26 -5.02 121.20 118.52 2hwt s ILE 6 Ca 0.27 0.79 -0.15 0.00 -1.10 0.00 0.00 60.65 60.46 2hwt s ILE 6 Cb -0.06 -3.61 -0.06 0.00 -1.06 0.00 0.00 42.46 37.67 2hwt s ILE 6 CO 0.14 -0.16 1.02 0.00 -0.10 0.00 0.00 174.94 175.84 2hwt s TRP 8 N -2.72 3.18 -0.30 0.00 0.52 0.92 -4.61 118.94 115.93 2hwt s TRP 8 Ca 0.59 -0.90 -0.12 0.00 0.02 0.00 0.00 56.10 55.69 2hwt s TRP 8 Cb -0.12 -2.32 -0.04 0.00 -1.15 0.00 0.00 33.47 29.85 2hwt s TRP 8 CO 0.39 -0.57 0.24 0.00 0.02 0.00 0.00 176.95 177.03 2hwt s PHE 10 N 1.81 1.26 -0.11 0.00 -0.71 -1.20 -1.91 117.98 117.12 2hwt s PHE 10 Ca 0.08 -1.03 0.00 0.00 -1.04 0.00 0.00 56.93 54.94 2hwt s PHE 10 Cb -0.16 -0.72 0.02 0.00 -1.21 0.00 0.00 43.02 40.95 2hwt s PHE 10 CO 0.11 -0.22 -0.09 0.99 -1.34 0.00 0.00 175.22 174.67 2hwt s THR 11 N -3.66 1.10 -0.22 -4.49 2.01 -0.27 -3.70 115.64 106.41 2hwt s THR 11 Ca 0.26 -0.36 -0.05 0.00 0.31 0.00 0.00 61.69 61.85 2hwt s THR 11 Cb 0.06 -1.08 -0.02 0.00 0.01 0.00 0.00 72.50 71.47 2hwt s THR 11 CO 0.05 0.37 0.01 -0.22 -0.69 0.00 0.00 174.62 174.15 2hwt s LEU 12 N 1.48 3.23 -0.13 4.42 2.96 0.05 -3.04 118.68 127.65 2hwt s LEU 12 Ca 0.01 -0.24 -0.04 0.00 -0.22 0.00 0.00 54.13 53.64 2hwt s LEU 12 Cb -0.13 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.69 2hwt s LEU 12 CO -0.06 0.02 0.01 0.54 -1.32 0.00 0.00 176.35 175.54 2hwt s ASN 13 N 1.27 5.27 -1.06 3.68 2.20 -1.26 -0.08 114.94 124.95 2hwt s ASN 13 Ca 0.04 0.08 -0.17 0.00 -0.94 0.00 0.00 52.86 51.87 2hwt s ASN 13 Cb -0.15 -1.68 -0.01 0.00 -2.00 0.00 0.00 41.25 37.42 2hwt s ASN 13 CO 0.01 0.28 0.76 -3.20 -2.94 0.00 0.00 177.10 172.01 2hwt n ASN 14 N 2.79 -5.51 -4.77 3.54 2.85 -0.94 -4.91 115.26 108.32 2hwt n ASN 14 Ca -0.18 -0.93 -0.39 0.00 -0.11 0.00 0.00 54.58 52.97 2hwt n ASN 14 Cb 0.53 -3.31 -0.02 0.00 1.24 0.00 0.00 39.78 38.22 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 -5.60 4.20 0.00 1.20 0.04 -1.26 -4.93 135.00 128.66 2hwt s PRO 15 Ca 0.37 1.96 0.29 0.00 0.04 0.00 0.00 61.00 63.66 2hwt s PRO 15 Cb -0.14 -2.86 1.21 0.00 0.04 0.00 0.00 34.50 32.75 2hwt s PRO 15 CO 0.86 -0.23 1.84 1.28 0.04 0.00 0.00 177.00 180.80 2hwt n LEU 16 N 0.42 0.55 -3.64 -3.56 4.32 -1.26 -4.93 117.00 108.90 2hwt n LEU 16 Ca 0.02 -0.04 -0.02 0.00 -0.02 0.00 0.00 56.01 55.96 2hwt n LEU 16 Cb 0.45 -0.16 -0.02 0.00 -1.62 0.00 0.00 43.42 42.07 2hwt n LEU 16 CO 0.54 0.10 1.19 -0.94 -1.22 0.00 0.00 177.39 177.06 2hwt s SER 17 N -2.43 -0.01 0.63 -1.43 1.04 -1.26 -5.17 113.70 105.07 2hwt s SER 17 Ca 0.30 -0.00 -0.16 0.00 0.48 0.00 0.00 55.95 56.56 2hwt s SER 17 Cb 0.20 0.01 -0.02 0.00 0.10 0.00 0.00 66.02 66.31 2hwt s SER 17 CO 0.47 -0.01 1.12 -2.16 0.98 0.00 0.00 173.24 173.63 2hwt s PRO 18 N -2.02 2.96 0.91 4.02 0.04 -1.26 -5.03 135.00 134.62 2hwt s PRO 18 Ca 0.12 1.45 -0.12 0.00 0.04 0.00 0.00 61.00 62.50 2hwt s PRO 18 Cb -0.01 -1.97 0.14 0.00 0.04 0.00 0.00 34.50 32.70 2hwt s PRO 18 CO -0.02 -1.13 1.09 -0.51 0.04 0.00 0.00 177.00 176.47 2hwt s LEU 19 N -4.56 2.17 0.00 -3.56 1.43 -1.26 -5.08 118.68 107.82 2hwt s LEU 19 Ca 0.69 1.44 -0.14 0.00 -1.03 0.00 0.00 54.13 55.08 2hwt s LEU 19 Cb -0.21 -3.83 0.02 0.00 0.03 0.00 0.00 46.19 42.20 2hwt s LEU 19 CO 0.37 -2.70 0.29 -0.94 0.23 0.00 0.00 176.35 173.61 2hwt s SER 20 N -3.44 -0.15 0.68 2.29 1.04 -1.26 -5.15 113.70 107.72 2hwt s SER 20 Ca 0.64 -0.02 -0.17 0.00 0.48 0.00 0.00 55.95 56.88 2hwt s SER 20 Cb -0.18 0.31 -0.05 0.00 0.10 0.00 0.00 66.02 66.21 2hwt s SER 20 CO 0.57 -0.49 0.59 -0.11 0.98 0.00 0.00 173.24 174.79 2hwt n LEU 21 N 1.09 1.25 -4.18 2.42 7.94 -1.26 -5.00 117.00 119.27 2hwt n LEU 21 Ca -0.21 0.64 -0.31 0.00 -1.11 0.00 0.00 56.01 55.02 2hwt n LEU 21 Cb 0.57 -1.23 -0.17 0.00 0.53 0.00 0.00 43.42 43.12 2hwt n LEU 21 CO 0.22 -2.92 -0.54 -2.28 -1.11 0.00 0.00 177.39 170.75 2hwt s HIS 22 N -1.83 2.40 0.61 1.96 5.65 -1.26 -5.00 115.29 117.82 2hwt s HIS 22 Ca 0.68 -1.01 0.30 0.00 0.25 0.00 0.00 55.06 55.28 2hwt s HIS 22 Cb -0.37 -1.62 1.68 0.00 -1.18 0.00 0.00 32.58 31.09 2hwt s HIS 22 CO 0.56 -0.43 2.04 -0.44 -0.65 0.00 0.00 174.74 175.82 2hwt h ASP 23 N 6.86 0.00 0.21 9.88 5.19 -2.01 -0.65 116.42 135.89 2hwt h ASP 23 Ca -0.23 0.00 -0.35 0.00 -0.62 0.00 0.00 57.03 55.83 2hwt h ASP 23 Cb 1.22 0.00 0.02 0.00 0.18 0.00 0.00 39.33 40.75 2hwt h ASP 23 CO 0.48 0.00 -1.69 0.28 -3.12 0.00 0.00 179.24 175.19 2hwt h SER 24 N 0.00 0.69 -3.14 6.45 0.02 -2.00 -3.47 113.55 112.09 2hwt h SER 24 Ca 0.09 -0.94 -0.29 0.00 -0.84 0.00 0.00 61.79 59.81 2hwt h SER 24 Cb 0.63 -0.22 0.12 0.00 0.14 0.00 0.00 62.40 63.07 2hwt h SER 24 CO -0.00 1.78 0.24 1.15 -1.14 0.00 0.00 176.83 178.85 2hwt n MET 25 N -3.63 -1.28 0.00 3.45 0.00 -0.25 -1.90 117.12 113.52 2hwt n MET 25 Ca -0.23 -1.35 0.00 0.00 0.00 0.00 0.00 57.70 56.12 2hwt n MET 25 Cb 1.09 -0.98 0.00 0.00 0.00 0.00 0.00 33.22 33.32 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 -3.14 0.23 -4.09 3.17 4.76 -1.01 -4.63 118.16 113.46 2hwt n LYS 26 Ca 0.11 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.41 2hwt n LYS 26 Cb 0.40 -0.90 -0.11 0.00 -1.84 0.00 0.00 35.03 32.57 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 -1.80 0.77 -0.08 2.13 5.04 -1.23 -1.80 117.35 120.38 2hwt s TYR 27 Ca 0.00 -0.51 0.01 0.00 -2.44 0.00 0.00 57.07 54.13 2hwt s TYR 27 Cb 0.00 -0.46 0.02 0.00 0.35 0.00 0.00 41.96 41.87 2hwt s TYR 27 CO 0.00 -0.06 -0.09 -1.17 -1.34 0.00 0.00 175.55 172.89 2hwt s LEU 28 N -1.67 1.43 -0.05 6.97 2.96 0.58 -3.47 118.68 125.42 2hwt s LEU 28 Ca -0.08 -0.27 -0.01 0.00 -0.22 0.00 0.00 54.13 53.55 2hwt s LEU 28 Cb -0.09 -0.77 0.03 0.00 0.50 0.00 0.00 46.19 45.86 2hwt s LEU 28 CO 0.01 -0.03 0.03 -0.69 -1.32 0.00 0.00 176.35 174.34 2hwt s VAL 29 N 1.06 0.08 0.04 1.68 1.01 -1.08 -0.13 120.40 123.07 2hwt s VAL 29 Ca -0.07 0.28 -0.18 0.00 0.00 0.00 0.00 61.98 62.00 2hwt s VAL 29 Cb -0.14 -0.28 0.04 0.00 0.00 0.00 0.00 36.38 35.99 2hwt s VAL 29 CO -0.01 0.19 0.42 -0.72 0.00 0.00 0.00 175.10 174.99 2hwt s TYR 30 N 1.89 -0.28 0.09 5.22 1.13 -1.04 -1.87 117.35 122.49 2hwt s TYR 30 Ca 0.02 0.25 0.01 0.00 -1.41 0.00 0.00 57.07 55.95 2hwt s TYR 30 Cb -0.12 0.23 -0.04 0.00 -1.10 0.00 0.00 41.96 40.93 2hwt s TYR 30 CO -0.03 -0.58 -0.06 -0.65 -2.51 0.00 0.00 175.55 171.72 2hwt s GLN 31 N -2.46 0.77 -0.20 -3.49 -0.21 0.87 -2.69 119.66 112.25 2hwt s GLN 31 Ca -0.05 -1.25 -0.09 0.00 0.02 0.00 0.00 55.36 53.99 2hwt s GLN 31 Cb -0.01 -0.16 -0.05 0.00 1.00 0.00 0.00 33.01 33.79 2hwt s GLN 31 CO -0.02 -0.02 0.11 0.99 -2.12 0.00 0.00 175.29 174.23 2hwt s THR 32 N -3.37 5.13 0.30 -0.19 2.01 -1.17 -0.67 115.64 117.68 2hwt s THR 32 Ca 0.08 0.09 0.11 0.00 0.31 0.00 0.00 61.69 62.29 2hwt s THR 32 Cb 0.04 -3.34 -0.05 0.00 0.01 0.00 0.00 72.50 69.15 2hwt s THR 32 CO -0.05 0.43 -0.17 -1.61 -0.69 0.00 0.00 174.62 172.53 2hwt s GLU 33 N 0.54 1.71 -0.20 4.92 2.02 -0.38 -0.01 118.70 127.31 2hwt s GLU 33 Ca 0.06 -1.81 -0.08 0.00 0.02 0.00 0.00 54.97 53.15 2hwt s GLU 33 Cb -0.12 -1.73 -0.04 0.00 0.10 0.00 0.00 34.13 32.34 2hwt s GLU 33 CO 0.00 0.27 0.09 -1.14 0.02 0.00 0.00 175.26 174.50 2hwt s GLN 34 N -3.54 4.00 0.00 1.61 -0.44 -1.24 -2.67 119.66 117.38 2hwt s GLN 34 Ca 0.30 -0.32 0.00 0.00 -2.50 0.00 0.00 55.36 52.84 2hwt s GLN 34 Cb -0.03 -3.29 0.00 0.00 -1.64 0.00 0.00 33.01 28.05 2hwt s GLN 34 CO 0.15 0.23 0.00 0.41 0.50 0.00 0.00 175.29 176.58 2hwt n GLY 35 N 3.70 3.17 1.91 2.59 0.00 -1.26 -5.01 105.19 110.29 2hwt n GLY 35 Ca -0.16 -1.29 0.00 0.00 0.00 0.00 0.00 46.02 44.57 2hwt n GLY 35 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2hwt n GLU 36 N -1.47 -4.80 0.00 1.61 4.07 -1.26 -4.55 120.64 114.24 2hwt n GLU 36 Ca 0.00 3.48 0.00 0.00 -0.06 0.00 0.00 57.16 60.58 2hwt n GLU 36 Cb 0.00 -3.77 0.00 0.00 -0.06 0.00 0.00 31.44 27.61 2hwt n GLU 36 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2hwt n ALA 37 N 1.64 0.00 0.25 4.31 0.00 -1.26 -3.56 120.51 121.89 2hwt n ALA 37 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 2hwt n ALA 37 Cb 0.00 0.00 0.20 0.00 0.00 0.00 0.00 19.45 19.65 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 0.00 1.78 1.72 0.00 0.00 -1.26 -4.89 105.19 102.54 2hwt n GLY 38 Ca 0.00 -0.47 -0.14 0.00 0.00 0.00 0.00 46.02 45.40 2hwt n GLY 38 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2hwt n ASN 39 N 0.46 2.44 -4.81 1.61 3.02 -1.23 -5.11 115.26 111.65 2hwt n ASN 39 Ca 0.14 -2.00 -0.22 0.00 -0.03 0.00 0.00 54.58 52.47 2hwt n ASN 39 Cb 0.61 0.12 -0.05 0.00 -0.61 0.00 0.00 39.78 39.85 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 -1.71 2.98 0.03 2.41 -4.36 -1.26 -4.23 121.20 115.06 2hwt s ILE 40 Ca 0.04 -1.51 0.04 0.00 -0.26 0.00 0.00 60.65 58.95 2hwt s ILE 40 Cb -0.00 -3.04 -0.02 0.00 1.25 0.00 0.00 42.46 40.65 2hwt s ILE 40 CO 0.02 -0.11 -0.11 -1.38 0.24 0.00 0.00 174.94 173.61 2hwt s HIS 41 N -2.43 0.94 -0.07 1.37 -3.43 -1.09 -2.21 115.29 108.37 2hwt s HIS 41 Ca 0.42 -0.32 -0.12 0.00 -0.80 0.00 0.00 55.06 54.25 2hwt s HIS 41 Cb -0.03 -0.57 -0.05 0.00 -1.43 0.00 0.00 32.58 30.50 2hwt s HIS 41 CO 0.25 -0.00 0.28 -0.06 -2.00 0.00 0.00 174.74 173.21 2hwt s PHE 42 N -0.76 3.64 -0.08 0.38 0.08 0.89 -1.25 117.98 120.88 2hwt s PHE 42 Ca -0.00 0.75 -0.06 0.00 0.12 0.00 0.00 56.93 57.74 2hwt s PHE 42 Cb -0.07 -2.16 0.03 0.00 -0.57 0.00 0.00 43.02 40.25 2hwt s PHE 42 CO 0.01 0.63 0.20 -0.65 -0.10 0.00 0.00 175.22 175.30 2hwt s GLN 43 N -0.85 0.20 0.00 0.44 -0.21 0.16 -0.77 119.66 118.63 2hwt s GLN 43 Ca 0.19 0.34 0.00 0.00 0.02 0.00 0.00 55.36 55.91 2hwt s GLN 43 Cb -0.14 0.02 0.00 0.00 1.00 0.00 0.00 33.01 33.88 2hwt s GLN 43 CO 0.08 -0.08 0.00 0.41 -2.12 0.00 0.00 175.29 173.59 2hwt n GLY 44 N 3.42 -0.92 3.27 3.09 0.00 -1.24 -0.09 105.19 112.73 2hwt n GLY 44 Ca -0.17 -0.88 -0.27 0.00 0.00 0.00 0.00 46.02 44.69 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 1.97 -0.05 1.61 1.13 -0.78 -3.24 117.35 114.99 2hwt s TYR 45 Ca 0.00 -0.38 0.01 0.00 -1.41 0.00 0.00 57.07 55.28 2hwt s TYR 45 Cb 0.00 -1.19 0.02 0.00 -1.10 0.00 0.00 41.96 39.69 2hwt s TYR 45 CO 0.00 0.07 -0.03 0.42 -2.51 0.00 0.00 175.55 173.50 2hwt s ILE 46 N -0.74 0.46 -0.28 -3.49 1.01 0.20 -2.64 121.20 115.71 2hwt s ILE 46 Ca 0.09 -0.05 -0.09 0.00 0.00 0.00 0.00 60.65 60.60 2hwt s ILE 46 Cb -0.09 -0.52 -0.03 0.00 0.01 0.00 0.00 42.46 41.84 2hwt s ILE 46 CO 0.01 0.22 0.14 -1.61 0.00 0.00 0.00 174.94 173.70 2hwt s GLU 47 N 1.12 3.60 0.93 2.79 2.02 -1.23 -0.05 118.70 127.89 2hwt s GLU 47 Ca -0.08 -0.53 -0.15 0.00 0.02 0.00 0.00 54.97 54.22 2hwt s GLU 47 Cb -0.14 -3.52 0.21 0.00 0.10 0.00 0.00 34.13 30.79 2hwt s GLU 47 CO -0.01 -0.28 1.26 -1.33 0.02 0.00 0.00 175.26 174.92 2hwt n MET 48 N 4.99 -1.21 0.06 1.61 2.81 -1.26 -2.40 117.12 121.72 2hwt n MET 48 Ca -0.15 -1.99 -0.12 0.00 -1.81 0.00 0.00 57.70 53.64 2hwt n MET 48 Cb 0.51 -1.29 -0.07 0.00 -0.71 0.00 0.00 33.22 31.65 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 -0.51 0.00 0.03 3.64 -1.64 -3.40 116.57 114.69 2hwt h LYS 49 Ca -0.41 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 2hwt h LYS 49 Cb 1.13 0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 2hwt h LYS 49 CO 0.29 -0.34 0.00 1.63 -2.27 0.00 0.00 179.45 178.76 2hwt n LYS 50 N -4.66 0.00 -1.31 1.90 5.02 -1.26 -4.96 118.16 112.88 2hwt n LYS 50 Ca -0.06 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.02 2hwt n LYS 50 Cb 0.30 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.21 2hwt n LYS 50 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 2hwt n ARG 51 N 0.00 2.26 -3.94 1.97 0.63 -1.26 -4.85 116.66 111.46 2hwt n ARG 51 Ca 0.00 -1.84 -0.35 0.00 -0.92 0.00 0.00 57.85 54.74 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 -1.02 3.00 1.05 5.15 2.01 -1.26 -5.11 115.64 119.46 2hwt s THR 52 Ca 0.62 -0.98 -0.18 0.00 0.31 0.00 0.00 61.69 61.47 2hwt s THR 52 Cb 0.36 -2.52 0.24 0.00 0.01 0.00 0.00 72.50 70.59 2hwt s THR 52 CO -0.14 0.19 1.30 -0.94 -0.69 0.00 0.00 174.62 174.35 2hwt s SER 53 N 1.35 2.31 0.54 3.53 1.04 -1.26 -4.84 113.70 116.37 2hwt s SER 53 Ca 0.01 0.23 0.28 0.00 0.48 0.00 0.00 55.95 56.95 2hwt s SER 53 Cb -0.17 -0.22 1.44 0.00 0.10 0.00 0.00 66.02 67.18 2hwt s SER 53 CO -0.04 -3.23 1.94 0.25 0.98 0.00 0.00 173.24 173.14 2hwt h LEU 54 N -1.99 0.00 -1.63 2.42 5.85 -2.00 0.93 115.31 118.90 2hwt h LEU 54 Ca -0.44 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.42 2hwt h LEU 54 Cb 1.23 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 2hwt h LEU 54 CO 0.31 0.00 0.48 0.00 -0.34 0.00 0.00 178.44 178.89 2hwt h ALA 55 N 1.64 2.13 -0.13 1.25 0.00 -1.98 0.36 119.26 122.53 2hwt h ALA 55 Ca 0.33 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 55.11 2hwt h ALA 55 Cb 1.35 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.09 2hwt h ALA 55 CO -0.00 -0.32 -0.43 0.78 0.00 0.00 0.00 179.25 179.28 2hwt h GLY 56 N 0.38 0.57 0.49 0.00 0.00 -1.13 -2.81 103.07 100.57 2hwt h GLY 56 Ca 0.34 -0.75 -0.03 0.00 0.00 0.00 0.00 47.33 46.90 2hwt h GLY 56 CO -0.10 0.67 -0.08 -0.33 0.00 0.00 0.00 176.54 176.70 2hwt h MET 57 N 0.14 0.11 -0.75 4.80 2.07 -1.37 -3.17 114.93 116.75 2hwt h MET 57 Ca -0.02 -0.08 0.17 0.00 -2.07 0.00 0.00 59.70 57.71 2hwt h MET 57 Cb 1.05 0.01 -0.05 0.00 -1.87 0.00 0.00 31.60 30.75 2hwt h MET 57 CO 0.09 0.69 0.51 1.57 1.07 0.00 0.00 176.91 180.84 2hwt h LYS 58 N -0.45 0.26 -0.61 1.72 2.10 -0.42 0.12 116.57 119.29 2hwt h LYS 58 Ca -0.00 -0.02 0.09 0.00 -2.00 0.00 0.00 60.65 58.73 2hwt h LYS 58 Cb 0.69 -0.06 -0.04 0.00 -0.90 0.00 0.00 32.23 31.92 2hwt h LYS 58 CO 0.02 0.17 0.41 0.87 -2.00 0.00 0.00 179.45 178.92 2hwt h LYS 59 N 0.27 0.43 0.19 0.07 1.57 -1.46 -1.87 116.57 115.76 2hwt h LYS 59 Ca 0.37 -0.03 -0.33 0.00 -1.87 0.00 0.00 60.65 58.80 2hwt h LYS 59 Cb 1.06 -0.10 0.02 0.00 0.08 0.00 0.00 32.23 33.29 2hwt h LYS 59 CO -0.09 0.28 -1.54 -0.07 -0.57 0.00 0.00 179.45 177.46 2hwt h LEU 60 N 0.44 0.62 -7.24 2.94 4.07 -0.89 -3.40 115.31 111.85 2hwt h LEU 60 Ca 0.28 -0.77 -0.67 0.00 0.08 0.00 0.00 57.88 56.81 2hwt h LEU 60 Cb 0.51 -0.20 -0.38 0.00 1.08 0.00 0.00 40.66 41.67 2hwt h LEU 60 CO -0.08 1.62 -0.33 -0.63 -1.08 0.00 0.00 178.44 177.95 2hwt s ILE 61 N -2.61 3.65 -0.69 1.22 -1.09 -0.73 -5.04 121.20 115.92 2hwt s ILE 61 Ca -0.10 -3.97 -0.26 0.00 -2.23 0.00 0.00 60.65 54.08 2hwt s ILE 61 Cb 0.05 -3.32 -0.03 0.00 -1.58 0.00 0.00 42.46 37.58 2hwt s ILE 61 CO 0.89 -1.03 1.89 -2.16 -1.23 0.00 0.00 174.94 173.29 2hwt s PRO 62 N -1.29 2.60 0.00 2.79 0.04 -1.02 -3.47 135.00 134.65 2hwt s PRO 62 Ca 0.25 0.37 0.00 0.00 0.04 0.00 0.00 61.00 61.67 2hwt s PRO 62 Cb -0.08 -4.57 0.00 0.00 0.04 0.00 0.00 34.50 29.90 2hwt s PRO 62 CO -0.13 -2.91 0.00 0.41 0.04 0.00 0.00 177.00 174.41 2hwt n GLY 63 N 6.00 0.73 3.21 0.56 0.00 -1.26 -5.15 105.19 109.29 2hwt n GLY 63 Ca 0.26 -0.52 -0.09 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.37 0.43 -0.40 4.61 0.00 -1.23 -4.86 121.76 118.95 2hwt s ALA 64 Ca 0.00 -1.17 -0.18 0.00 0.00 0.00 0.00 51.96 50.61 2hwt s ALA 64 Cb 0.00 0.76 0.01 0.00 0.00 0.00 0.00 23.12 23.90 2hwt s ALA 64 CO 0.00 -0.53 0.52 -1.58 0.00 0.00 0.00 175.76 174.17 2hwt s HIS 65 N -3.99 3.14 0.23 0.00 2.46 -1.17 -4.97 115.29 110.99 2hwt s HIS 65 Ca 0.18 -0.11 0.08 0.00 0.47 0.00 0.00 55.06 55.68 2hwt s HIS 65 Cb 0.06 -3.04 -0.04 0.00 -0.13 0.00 0.00 32.58 29.43 2hwt s HIS 65 CO -0.01 -0.70 0.03 -0.06 -2.47 0.00 0.00 174.74 171.53 2hwt s PHE 66 N 2.42 2.83 -0.22 3.88 0.40 -1.26 -1.11 117.98 124.91 2hwt s PHE 66 Ca 0.17 -0.17 -0.04 0.00 -0.60 0.00 0.00 56.93 56.29 2hwt s PHE 66 Cb -0.16 -1.30 0.11 0.00 0.51 0.00 0.00 43.02 42.19 2hwt s PHE 66 CO 0.15 0.57 0.39 -2.00 0.70 0.00 0.00 175.22 175.03 2hwt s GLU 67 N -3.44 0.33 -0.01 0.44 2.12 -0.80 -4.97 118.70 112.37 2hwt s GLU 67 Ca 0.30 0.74 0.07 0.00 0.36 0.00 0.00 54.97 56.44 2hwt s GLU 67 Cb -0.08 -0.15 -0.10 0.00 0.26 0.00 0.00 34.13 34.07 2hwt s GLU 67 CO 0.20 -0.48 0.20 1.17 -0.54 0.00 0.00 175.26 175.82 2hwt n LYS 68 N 5.37 1.74 -0.30 4.30 3.00 -1.26 -3.15 118.16 127.86 2hwt n LYS 68 Ca -0.06 -0.04 0.13 0.00 -0.00 0.00 0.00 58.31 58.34 2hwt n LYS 68 Cb 0.50 -1.05 0.27 0.00 0.00 0.00 0.00 35.03 34.75 2hwt n LYS 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2hwt h ARG 69 N 0.00 0.11 0.00 1.64 3.08 -1.95 -3.39 114.38 113.88 2hwt h ARG 69 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.04 2hwt h ARG 69 Cb 0.27 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.30 2hwt h ARG 69 CO 0.00 0.07 0.00 -2.13 -1.07 0.00 0.00 179.97 176.84 2hwt n ARG 70 N -5.34 0.00 -1.71 0.04 0.63 -1.26 -5.07 116.66 103.96 2hwt n ARG 70 Ca 0.21 0.00 -0.37 0.00 -0.92 0.00 0.00 57.85 56.77 2hwt n ARG 70 Cb 0.69 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.55 2hwt n ARG 70 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2hwt n GLY 71 N 0.00 2.11 2.24 5.14 0.00 -1.26 -4.20 105.19 109.21 2hwt n GLY 71 Ca 0.00 -1.09 -0.08 0.00 0.00 0.00 0.00 46.02 44.85 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 6.68 -0.28 -2.21 2.61 -2.24 -1.26 -4.58 114.28 113.01 2hwt n THR 72 Ca 0.48 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.26 2hwt n THR 72 Cb 0.43 -1.03 0.00 0.00 -2.10 0.00 0.00 70.33 67.64 2hwt n THR 72 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 2hwt n GLN 73 N -2.39 0.00 0.08 -0.78 -0.06 -1.26 -2.61 117.38 110.36 2hwt n GLN 73 Ca -0.09 0.00 0.08 0.00 -2.00 0.00 0.00 57.00 54.99 2hwt n GLN 73 Cb 0.49 0.00 0.37 0.00 -4.06 0.00 0.00 30.24 27.04 2hwt n GLN 73 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 2hwt n GLY 74 N 0.00 -0.94 0.32 1.69 0.00 -1.26 -2.41 105.19 102.59 2hwt n GLY 74 Ca 0.00 0.06 0.16 0.00 0.00 0.00 0.00 46.02 46.24 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 -1.82 0.45 114.58 119.63 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 0.17 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.55 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 1.85 1.00 0.00 2.92 0.00 -1.37 -1.71 119.26 121.95 2hwt h ALA 76 Ca 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2hwt h ALA 76 Cb 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 2hwt h ALA 76 CO -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 179.25 179.20 2hwt h ARG 77 N 0.00 0.00 0.00 0.00 3.08 -1.15 -0.77 114.38 115.54 2hwt h ARG 77 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2hwt h ARG 77 Cb 0.10 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.15 2hwt h ARG 77 CO 0.00 0.05 0.00 0.00 -1.07 0.00 0.00 179.97 178.95 2hwt n ALA 78 N -2.20 0.00 0.07 0.04 0.00 -0.64 -4.71 120.51 113.06 2hwt n ALA 78 Ca -0.02 -0.13 -0.12 0.00 0.00 0.00 0.00 53.44 53.17 2hwt n ALA 78 Cb 0.18 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.58 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 -0.76 0.00 0.00 3.20 -1.68 -3.44 116.97 114.30 2hwt h TYR 79 Ca 0.00 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.89 2hwt h TYR 79 Cb 0.00 0.33 0.00 0.00 1.54 0.00 0.00 36.73 38.60 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 -5.39 0.00 -1.18 -2.11 7.64 -0.30 -4.62 113.62 107.67 2hwt n SER 80 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.83 2hwt n SER 80 Cb 0.30 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.50 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 0.88 -3.96 1.43 2.81 -1.26 -5.01 117.12 112.00 2hwt n MET 81 Ca 0.00 0.00 -0.35 0.00 -1.81 0.00 0.00 57.70 55.54 2hwt n MET 81 Cb 0.00 0.00 -0.12 0.00 -0.71 0.00 0.00 33.22 32.39 2hwt n MET 81 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2hwt s LYS 82 N -1.55 3.75 0.36 0.03 1.02 -1.26 -4.98 119.74 117.11 2hwt s LYS 82 Ca 0.00 -0.45 0.05 0.00 0.02 0.00 0.00 55.97 55.59 2hwt s LYS 82 Cb 0.00 -3.21 0.69 0.00 -0.52 0.00 0.00 37.83 34.78 2hwt s LYS 82 CO 0.00 0.03 1.95 0.93 -0.92 0.00 0.00 175.35 177.35 2hwt h GLU 83 N 7.48 0.58 0.00 1.68 5.08 -1.93 0.18 114.58 127.66 2hwt h GLU 83 Ca -0.36 -0.08 -0.00 0.00 -1.00 0.00 0.00 59.36 57.92 2hwt h GLU 83 Cb 1.18 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 30.32 2hwt h GLU 83 CO 0.62 0.49 -0.01 -0.44 -1.00 0.00 0.00 179.01 178.68 2hwt h ASP 84 N 0.58 0.00 0.00 1.42 5.19 -2.05 -1.57 116.42 119.99 2hwt h ASP 84 Ca 0.14 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.55 2hwt h ASP 84 Cb 0.14 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.65 2hwt h ASP 84 CO -0.01 0.01 0.00 0.35 -3.12 0.00 0.00 179.24 176.46 2hwt n THR 85 N -3.42 0.73 -3.06 0.35 -2.24 -0.51 -5.02 114.28 101.09 2hwt n THR 85 Ca -0.03 -0.86 -0.40 0.00 -2.27 0.00 0.00 64.05 60.50 2hwt n THR 85 Cb 0.09 0.64 -0.05 0.00 -2.10 0.00 0.00 70.33 68.91 2hwt n THR 85 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 2hwt s ARG 86 N -0.73 4.43 -0.20 -0.78 3.52 0.52 -3.70 118.95 122.01 2hwt s ARG 86 Ca 0.00 0.91 -0.16 0.00 -0.13 0.00 0.00 55.73 56.36 2hwt s ARG 86 Cb 0.00 -3.38 -0.09 0.00 -1.56 0.00 0.00 34.95 29.92 2hwt s ARG 86 CO 0.00 0.24 -0.22 -0.11 -0.81 0.00 0.00 175.30 174.40 2hwt n LEU 87 N 3.09 1.90 -4.38 -0.88 0.00 0.35 -4.88 117.00 112.19 2hwt n LEU 87 Ca -0.03 0.42 -0.20 0.00 0.00 0.00 0.00 56.01 56.19 2hwt n LEU 87 Cb 0.51 -0.83 -0.09 0.00 0.00 0.00 0.00 43.42 43.01 2hwt n LEU 87 CO 0.46 -0.00 -0.21 -0.70 0.00 0.00 0.00 177.39 176.94 2hwt s GLU 88 N -2.56 1.66 0.27 1.96 2.56 0.99 -4.99 118.70 118.59 2hwt s GLU 88 Ca -0.28 -1.96 0.00 0.00 0.00 0.00 0.00 54.97 52.73 2hwt s GLU 88 Cb 0.07 -0.28 0.00 0.00 2.00 0.00 0.00 34.13 35.92 2hwt s GLU 88 CO 0.42 -0.42 0.00 0.41 -0.56 0.00 0.00 175.26 175.11 2hwt n GLY 89 N -0.65 -1.79 3.66 -1.50 0.00 -1.26 -3.03 105.19 100.63 2hwt n GLY 89 Ca -0.01 -1.89 -0.29 0.00 0.00 0.00 0.00 46.02 43.84 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 0.20 -0.03 1.61 0.04 -1.26 -5.04 135.00 130.52 2hwt s PRO 90 Ca 0.00 0.45 0.00 0.00 0.04 0.00 0.00 61.00 61.49 2hwt s PRO 90 Cb 0.00 -1.72 0.03 0.00 0.04 0.00 0.00 34.50 32.85 2hwt s PRO 90 CO 0.00 -2.87 0.01 -1.58 0.04 0.00 0.00 177.00 172.60 2hwt s TRP 91 N -2.96 0.25 -0.05 0.56 0.51 -1.09 -5.03 118.94 111.12 2hwt s TRP 91 Ca 0.66 0.03 0.06 0.00 -2.12 0.00 0.00 56.10 54.73 2hwt s TRP 91 Cb -0.18 -0.37 -0.02 0.00 -0.81 0.00 0.00 33.47 32.09 2hwt s TRP 91 CO 0.58 -0.12 -0.23 -1.21 -0.51 0.00 0.00 176.95 175.46 2hwt s GLU 92 N 1.05 2.48 0.08 4.98 2.02 -1.26 -2.49 118.70 125.57 2hwt s GLU 92 Ca -0.09 -0.86 -0.03 0.00 0.02 0.00 0.00 54.97 54.00 2hwt s GLU 92 Cb -0.13 -2.20 -0.03 0.00 0.10 0.00 0.00 34.13 31.87 2hwt s GLU 92 CO -0.02 0.46 0.06 0.71 0.02 0.00 0.00 175.26 176.49 2hwt s TYR 93 N -0.35 0.50 0.00 1.61 2.02 0.81 -5.00 117.35 116.95 2hwt s TYR 93 Ca 0.02 -0.98 0.00 0.00 -0.37 0.00 0.00 57.07 55.75 2hwt s TYR 93 Cb -0.12 -0.31 0.00 0.00 -0.40 0.00 0.00 41.96 41.12 2hwt s TYR 93 CO 0.02 -0.47 0.00 0.41 -1.57 0.00 0.00 175.55 173.94 2hwt n GLY 94 N 0.01 -0.17 0.00 0.71 0.00 -1.26 -0.31 105.19 104.17 2hwt n GLY 94 Ca -0.12 -1.72 0.00 0.00 0.00 0.00 0.00 46.02 44.18 2hwt n GLY 94 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11