#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj s SER 2 N 0.00 1.16 0.07 1.61 1.04 -1.26 -5.08 113.70 111.24 1whj s SER 2 Ca 0.00 -1.61 0.00 0.00 0.48 0.00 0.00 55.95 54.82 1whj s SER 2 Cb 0.00 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.66 1whj s SER 2 CO 0.00 -1.06 0.00 -0.24 0.98 0.00 0.00 173.24 172.92 1whj n SER 3 N -1.22 -0.62 -3.23 7.02 2.88 -1.26 -5.03 113.62 112.17 1whj n SER 3 Ca 0.05 0.23 -0.29 0.00 -1.33 0.00 0.00 58.87 57.53 1whj n SER 3 Cb 0.63 0.81 -0.05 0.00 -0.75 0.00 0.00 64.21 64.85 1whj n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whj n GLY 4 N -1.40 5.29 3.45 0.46 0.00 -1.26 -5.02 105.19 106.72 1whj n GLY 4 Ca 0.00 -2.77 -0.13 0.00 0.00 0.00 0.00 46.02 43.12 1whj n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whj s SER 5 N -2.86 -0.59 0.77 1.61 1.04 -1.26 -5.18 113.70 107.24 1whj s SER 5 Ca 0.44 1.12 -0.04 0.00 0.48 0.00 0.00 55.95 57.95 1whj s SER 5 Cb 0.21 1.12 0.11 0.00 0.10 0.00 0.00 66.02 67.56 1whj s SER 5 CO -0.07 -0.19 0.70 -1.54 0.98 0.00 0.00 173.24 173.11 1whj n SER 6 N 2.92 0.49 0.09 7.02 3.41 -1.26 -5.00 113.62 121.29 1whj n SER 6 Ca -0.14 -1.52 -0.05 0.00 -0.26 0.00 0.00 58.87 56.90 1whj n SER 6 Cb 0.56 -0.49 -0.01 0.00 -0.26 0.00 0.00 64.21 64.01 1whj n SER 6 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1whj h GLY 7 N -0.67 0.00 -7.51 5.00 0.00 -2.05 -3.42 103.07 94.43 1whj h GLY 7 Ca -0.23 -0.01 -0.72 0.00 0.00 0.00 0.00 47.33 46.38 1whj h GLY 7 CO 0.20 0.00 -0.44 1.08 0.00 0.00 0.00 176.54 177.39 1whj s LEU 8 N -7.06 5.07 0.08 3.11 1.02 -1.26 -4.97 118.68 114.67 1whj s LEU 8 Ca 0.00 -0.92 -0.17 0.00 0.02 0.00 0.00 54.13 53.06 1whj s LEU 8 Cb 0.11 -2.14 -0.09 0.00 0.02 0.00 0.00 46.19 44.09 1whj s LEU 8 CO 0.80 -0.44 1.46 1.55 0.02 0.00 0.00 176.35 179.73 1whj h PRO 9 N 8.61 0.52 -3.29 1.29 0.13 -2.02 -3.41 132.00 133.84 1whj h PRO 9 Ca -0.27 -0.22 -0.56 0.00 -0.87 0.00 0.00 66.00 64.08 1whj h PRO 9 Cb 1.12 -0.02 -0.40 0.00 0.13 0.00 0.00 31.00 31.83 1whj h PRO 9 CO 0.72 0.77 -0.76 -0.80 -0.23 0.00 0.00 178.00 177.70 1whj s ASN 10 N -6.18 3.85 -0.39 1.44 0.01 -1.26 -5.05 114.94 107.36 1whj s ASN 10 Ca -0.13 -1.51 0.07 0.00 -0.71 0.00 0.00 52.86 50.58 1whj s ASN 10 Cb 0.08 -0.68 0.18 0.00 0.41 0.00 0.00 41.25 41.24 1whj s ASN 10 CO 0.78 -0.42 0.65 -0.55 -1.51 0.00 0.00 177.10 176.04 1whj s SER 11 N 1.79 -1.49 -0.42 -1.22 0.15 -1.26 -5.06 113.70 106.19 1whj s SER 11 Ca 0.09 -0.59 0.03 0.00 0.70 0.00 0.00 55.95 56.19 1whj s SER 11 Cb -0.17 1.90 0.27 0.00 -1.71 0.00 0.00 66.02 66.31 1whj s SER 11 CO -0.29 -0.18 1.07 -0.67 1.20 0.00 0.00 173.24 174.37 1whj n ASP 12 N 4.55 -2.19 -2.82 5.45 2.03 -1.26 -5.08 116.55 117.23 1whj n ASP 12 Ca 0.10 -2.77 -0.00 0.00 0.52 0.00 0.00 54.79 52.63 1whj n ASP 12 Cb 0.57 1.45 0.01 0.00 -0.72 0.00 0.00 41.12 42.43 1whj n ASP 12 CO 0.00 0.00 0.00 -2.28 -1.92 0.00 0.00 177.20 173.00 1whj s HIS 13 N 0.40 -0.76 -0.10 -0.67 2.46 -1.26 -5.16 115.29 110.22 1whj s HIS 13 Ca 0.28 -0.03 -0.03 0.00 0.47 0.00 0.00 55.06 55.74 1whj s HIS 13 Cb 0.24 0.14 -0.04 0.00 -0.13 0.00 0.00 32.58 32.79 1whj s HIS 13 CO -0.17 -0.54 0.04 0.95 -2.47 0.00 0.00 174.74 172.55 1whj s THR 14 N 1.54 4.65 0.00 0.89 -4.23 -1.26 -4.99 115.64 112.23 1whj s THR 14 Ca 0.19 -0.12 0.18 0.00 -1.18 0.00 0.00 61.69 60.76 1whj s THR 14 Cb 0.04 -2.98 0.30 0.00 1.34 0.00 0.00 72.50 71.20 1whj s THR 14 CO -0.11 0.61 1.11 0.41 -0.54 0.00 0.00 174.62 176.10 1whj n THR 15 N 2.11 0.00 0.09 3.99 -1.04 -1.26 -4.88 114.28 113.29 1whj n THR 15 Ca -0.19 -0.69 -0.06 0.00 -2.04 0.00 0.00 64.05 61.07 1whj n THR 15 Cb 0.54 0.84 0.02 0.00 -1.82 0.00 0.00 70.33 69.91 1whj n THR 15 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1whj h SER 16 N 0.69 0.11 1.05 8.00 4.64 -1.95 -3.15 113.55 122.94 1whj h SER 16 Ca -0.32 -0.09 -0.10 0.00 -0.47 0.00 0.00 61.79 60.82 1whj h SER 16 Cb 1.74 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 63.79 1whj h SER 16 CO -0.01 0.88 -0.47 0.03 -0.87 0.00 0.00 176.83 176.38 1whj h ARG 17 N 0.05 0.00 -0.98 4.77 2.47 -2.01 -3.07 114.38 115.61 1whj h ARG 17 Ca -0.02 0.00 -0.41 0.00 -1.26 0.00 0.00 59.98 58.29 1whj h ARG 17 Cb 1.43 0.00 -0.24 0.00 -1.65 0.00 0.00 29.97 29.50 1whj h ARG 17 CO 0.11 0.47 0.52 0.00 0.56 0.00 0.00 179.97 181.63 1whj n ALA 18 N -2.28 5.01 0.01 0.04 0.00 -1.19 -3.56 120.51 118.53 1whj n ALA 18 Ca 0.00 -2.36 0.00 0.00 0.00 0.00 0.00 53.44 51.09 1whj n ALA 18 Cb 0.62 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.71 1whj n ALA 18 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1whj n MET 19 N -0.80 0.00 0.09 0.00 2.81 -1.18 -4.57 117.12 113.47 1whj n MET 19 Ca 0.48 0.00 -0.06 0.00 -1.81 0.00 0.00 57.70 56.31 1whj n MET 19 Cb 1.45 -0.15 -0.00 0.00 -0.71 0.00 0.00 33.22 33.81 1whj n MET 19 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1whj h LEU 20 N 0.00 0.11 0.18 4.03 3.38 -1.73 -2.10 115.31 119.17 1whj h LEU 20 Ca 0.00 -0.09 -0.33 0.00 0.09 0.00 0.00 57.88 57.55 1whj h LEU 20 Cb 0.28 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 41.01 1whj h LEU 20 CO 0.00 0.91 -1.60 0.74 0.09 0.00 0.00 178.44 178.58 1whj h THR 21 N 0.04 1.10 -0.11 0.22 2.02 -1.77 0.34 112.91 114.75 1whj h THR 21 Ca -0.02 -2.67 -0.12 0.00 0.77 0.00 0.00 66.41 64.36 1whj h THR 21 Cb 1.50 2.83 -0.01 0.00 -1.74 0.00 0.00 68.15 70.72 1whj h THR 21 CO 0.12 0.84 -0.48 -1.28 0.37 0.00 0.00 175.52 175.09 1whj h SER 22 N 0.10 0.30 0.55 4.18 0.87 -1.76 -3.15 113.55 114.64 1whj h SER 22 Ca -0.28 -0.14 -0.28 0.00 -1.23 0.00 0.00 61.79 59.85 1whj h SER 22 Cb 2.08 -0.08 -0.04 0.00 -0.44 0.00 0.00 62.40 63.92 1whj h SER 22 CO 0.20 0.74 -1.60 -0.07 -0.53 0.00 0.00 176.83 175.56 1whj h LEU 23 N 0.22 0.05 -0.34 2.23 3.38 -1.49 -3.49 115.31 115.87 1whj h LEU 23 Ca 0.01 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.89 1whj h LEU 23 Cb 0.93 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.67 1whj h LEU 23 CO 0.08 1.08 0.00 0.61 0.09 0.00 0.00 178.44 180.30 1whj n GLY 24 N 1.55 1.03 3.39 0.83 0.00 -0.38 -5.02 105.19 106.60 1whj n GLY 24 Ca -0.15 -0.27 -0.20 0.00 0.00 0.00 0.00 46.02 45.40 1whj n GLY 24 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1whj s LEU 25 N -0.34 2.55 0.35 0.99 1.43 0.10 -5.02 118.68 118.75 1whj s LEU 25 Ca 0.00 -1.06 -0.15 0.00 -1.03 0.00 0.00 54.13 51.88 1whj s LEU 25 Cb 0.00 -0.75 0.04 0.00 0.03 0.00 0.00 46.19 45.51 1whj s LEU 25 CO 0.00 -0.17 0.73 -0.54 0.23 0.00 0.00 176.35 176.60 1whj s LYS 26 N -3.64 2.07 -0.12 1.70 1.02 -1.26 -4.43 119.74 115.09 1whj s LYS 26 Ca 0.26 -1.36 -0.29 0.00 0.02 0.00 0.00 55.97 54.59 1whj s LYS 26 Cb -0.00 0.60 -0.04 0.00 -0.52 0.00 0.00 37.83 37.86 1whj s LYS 26 CO 0.10 -0.95 1.66 -0.51 -0.92 0.00 0.00 175.35 174.73 1whj s LEU 27 N -3.05 4.13 0.00 3.17 1.43 -1.26 -3.12 118.68 119.98 1whj s LEU 27 Ca 0.16 2.00 0.00 0.00 -1.03 0.00 0.00 54.13 55.27 1whj s LEU 27 Cb -0.05 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.64 1whj s LEU 27 CO 0.11 -1.09 0.00 0.61 0.23 0.00 0.00 176.35 176.21 1whj n GLY 28 N 4.38 3.67 3.62 -3.19 0.00 -0.45 -5.03 105.19 108.19 1whj n GLY 28 Ca 0.18 -0.90 -0.30 0.00 0.00 0.00 0.00 46.02 45.01 1whj n GLY 28 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1whj s ASP 29 N 0.00 2.33 0.09 1.61 1.01 -1.18 -4.57 116.67 115.96 1whj s ASP 29 Ca 0.00 1.79 -0.23 0.00 0.71 0.00 0.00 52.55 54.82 1whj s ASP 29 Cb 0.00 -2.39 -0.07 0.00 1.01 0.00 0.00 42.92 41.47 1whj s ASP 29 CO 0.00 -3.40 0.70 -0.13 0.21 0.00 0.00 175.17 172.55 1whj s ARG 30 N -4.64 4.43 0.24 8.23 1.81 -1.26 -2.07 118.95 125.68 1whj s ARG 30 Ca 0.67 0.98 0.04 0.00 -1.72 0.00 0.00 55.73 55.70 1whj s ARG 30 Cb -0.22 -3.29 -0.05 0.00 -0.45 0.00 0.00 34.95 30.93 1whj s ARG 30 CO 0.60 0.49 -0.02 0.14 -0.68 0.00 0.00 175.30 175.84 1whj s VAL 31 N -0.76 1.17 -0.09 3.52 -7.23 -0.77 -3.38 120.40 112.86 1whj s VAL 31 Ca 0.34 -2.05 0.01 0.00 -1.81 0.00 0.00 61.98 58.47 1whj s VAL 31 Cb -0.21 -2.37 0.02 0.00 0.56 0.00 0.00 36.38 34.38 1whj s VAL 31 CO 0.23 -0.32 -0.11 0.54 -0.31 0.00 0.00 175.10 175.13 1whj s VAL 32 N -3.33 1.15 -0.39 1.32 0.11 0.47 -2.62 120.40 117.11 1whj s VAL 32 Ca 0.29 -0.43 -0.29 0.00 -2.93 0.00 0.00 61.98 58.61 1whj s VAL 32 Cb 0.05 -1.09 0.01 0.00 -1.53 0.00 0.00 36.38 33.82 1whj s VAL 32 CO 0.09 0.37 1.34 -0.63 -3.33 0.00 0.00 175.10 172.95 1whj s ILE 33 N 1.11 4.01 -1.65 7.04 1.01 -0.40 -1.49 121.20 130.84 1whj s ILE 33 Ca -0.06 1.06 0.00 0.00 0.00 0.00 0.00 60.65 61.65 1whj s ILE 33 Cb -0.14 -4.25 0.00 0.00 0.01 0.00 0.00 42.46 38.07 1whj s ILE 33 CO -0.02 -0.72 0.00 0.00 0.00 0.00 0.00 174.94 174.20 1whj n ALA 34 N 8.37 -0.61 -2.77 9.38 0.00 0.17 -1.39 120.51 133.66 1whj n ALA 34 Ca 0.15 0.17 -0.21 0.00 0.00 0.00 0.00 53.44 53.55 1whj n ALA 34 Cb 0.48 -1.99 0.01 0.00 0.00 0.00 0.00 19.45 17.95 1whj n ALA 34 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1whj n GLY 35 N -0.87 -0.51 1.67 0.00 0.00 -1.21 -4.82 105.19 99.45 1whj n GLY 35 Ca -0.22 0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1whj n GLY 35 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1whj n GLN 36 N -3.58 0.00 -2.39 1.61 0.00 -0.48 -5.08 117.38 107.44 1whj n GLN 36 Ca -0.16 0.00 -0.41 0.00 -0.00 0.00 0.00 57.00 56.43 1whj n GLN 36 Cb 0.64 -0.06 -0.04 0.00 0.00 0.00 0.00 30.24 30.79 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.06 177.21 1whj s LYS 37 N -1.34 4.56 -0.17 3.69 1.02 -1.04 -4.86 119.74 121.59 1whj s LYS 37 Ca 0.00 1.89 -0.04 0.00 0.02 0.00 0.00 55.97 57.84 1whj s LYS 37 Cb 0.00 -3.18 -0.03 0.00 -0.52 0.00 0.00 37.83 34.11 1whj s LYS 37 CO 0.00 0.09 -0.02 0.08 -0.92 0.00 0.00 175.35 174.57 1whj s VAL 38 N -0.94 3.89 0.23 3.17 1.01 -1.26 -1.28 120.40 125.22 1whj s VAL 38 Ca 0.47 -0.35 -0.22 0.00 0.00 0.00 0.00 61.98 61.87 1whj s VAL 38 Cb -0.33 -2.73 0.04 0.00 0.00 0.00 0.00 36.38 33.36 1whj s VAL 38 CO 0.42 0.47 0.83 -0.83 0.00 0.00 0.00 175.10 175.98 1whj s GLY 39 N 0.63 -0.13 -0.24 4.51 0.00 -1.08 -4.08 107.32 106.93 1whj s GLY 39 Ca -0.02 -0.15 -0.14 0.00 0.00 0.00 0.00 44.72 44.41 1whj s GLY 39 CO 0.02 -0.02 0.34 -1.59 0.00 0.00 0.00 173.10 171.85 1whj s THR 40 N -3.59 5.22 -0.12 0.90 2.01 -1.14 -1.85 115.64 117.06 1whj s THR 40 Ca 0.12 0.53 -0.29 0.00 0.31 0.00 0.00 61.69 62.36 1whj s THR 40 Cb -0.04 -3.67 -0.05 0.00 0.01 0.00 0.00 72.50 68.75 1whj s THR 40 CO 0.05 0.22 1.79 -0.22 -0.69 0.00 0.00 174.62 175.77 1whj s LEU 41 N 1.66 4.05 -0.12 4.42 2.96 -0.88 -1.96 118.68 128.81 1whj s LEU 41 Ca 0.15 2.04 0.09 0.00 -0.22 0.00 0.00 54.13 56.19 1whj s LEU 41 Cb -0.15 -3.53 -0.13 0.00 0.50 0.00 0.00 46.19 42.88 1whj s LEU 41 CO 0.09 -1.24 0.01 0.54 -1.32 0.00 0.00 176.35 174.43 1whj n ARG 42 N 7.67 1.88 -4.15 1.98 5.12 0.17 -1.35 116.66 127.98 1whj n ARG 42 Ca 0.20 0.01 -0.17 0.00 -1.93 0.00 0.00 57.85 55.97 1whj n ARG 42 Cb 0.44 -1.29 -0.12 0.00 -1.16 0.00 0.00 32.46 30.33 1whj n ARG 42 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 1whj s PHE 43 N -2.28 1.01 -0.16 -1.55 5.36 -0.02 -4.78 117.98 115.55 1whj s PHE 43 Ca -0.08 -0.45 -0.10 0.00 -0.96 0.00 0.00 56.93 55.33 1whj s PHE 43 Cb 0.04 -0.58 0.05 0.00 -0.34 0.00 0.00 43.02 42.19 1whj s PHE 43 CO 0.44 0.00 0.40 0.00 -1.46 0.00 0.00 175.22 174.61 1whj n GLY 45 N 3.85 0.57 3.73 0.00 0.00 -0.20 -4.98 105.19 108.17 1whj n GLY 45 Ca -0.20 -0.99 -0.25 0.00 0.00 0.00 0.00 46.02 44.57 1whj n GLY 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1whj s THR 46 N 0.00 2.20 0.46 2.61 -4.23 -1.26 0.10 115.64 115.52 1whj s THR 46 Ca 0.00 -1.74 0.03 0.00 -1.18 0.00 0.00 61.69 58.80 1whj s THR 46 Cb 0.00 -2.93 -0.03 0.00 1.34 0.00 0.00 72.50 70.88 1whj s THR 46 CO 0.00 0.00 0.03 0.42 -0.54 0.00 0.00 174.62 174.53 1whj s THR 47 N -2.63 1.19 -0.80 3.99 -4.23 -1.26 -4.85 115.64 107.04 1whj s THR 47 Ca 0.39 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 59.03 1whj s THR 47 Cb 0.04 -2.38 0.42 0.00 1.34 0.00 0.00 72.50 71.93 1whj s THR 47 CO 0.21 0.00 1.35 -0.62 -0.54 0.00 0.00 174.62 175.02 1whj n GLU 48 N -1.11 2.97 0.00 3.99 1.02 -1.26 -4.55 120.64 121.70 1whj n GLU 48 Ca -0.13 -2.36 0.00 0.00 -0.02 0.00 0.00 57.16 54.65 1whj n GLU 48 Cb 0.67 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.60 1whj n GLU 48 CO 0.00 0.00 0.00 1.97 1.18 0.00 0.00 177.13 180.28 1whj n PHE 49 N 0.37 0.00 -4.26 -0.32 1.16 -1.26 -5.09 117.46 108.06 1whj n PHE 49 Ca 0.16 0.00 -0.28 0.00 -1.87 0.00 0.00 57.45 55.46 1whj n PHE 49 Cb 0.60 0.00 -0.06 0.00 -1.61 0.00 0.00 39.48 38.41 1whj n PHE 49 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 1whj s ALA 50 N -1.97 3.98 -0.15 1.98 0.00 -1.26 -5.14 121.76 119.20 1whj s ALA 50 Ca 0.00 -1.36 0.01 0.00 0.00 0.00 0.00 51.96 50.61 1whj s ALA 50 Cb 0.00 -0.34 0.01 0.00 0.00 0.00 0.00 23.12 22.78 1whj s ALA 50 CO 0.00 -0.21 -0.18 -1.54 0.00 0.00 0.00 175.76 173.83 1whj s SER 51 N -4.00 3.39 0.00 0.00 1.04 -1.26 -4.48 113.70 108.39 1whj s SER 51 Ca 0.28 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 56.17 1whj s SER 51 Cb 0.02 -1.51 0.00 0.00 0.10 0.00 0.00 66.02 64.63 1whj s SER 51 CO 0.16 0.07 0.00 0.61 0.98 0.00 0.00 173.24 175.06 1whj n GLY 52 N 4.17 0.82 3.60 7.32 0.00 -1.26 -5.02 105.19 114.82 1whj n GLY 52 Ca -0.20 -2.08 -0.43 0.00 0.00 0.00 0.00 46.02 43.31 1whj n GLY 52 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1whj s GLN 53 N -1.11 3.72 0.52 1.61 -1.52 -1.26 -4.45 119.66 117.16 1whj s GLN 53 Ca 0.00 0.55 0.01 0.00 -1.95 0.00 0.00 55.36 53.97 1whj s GLN 53 Cb 0.00 -3.91 -0.01 0.00 -0.22 0.00 0.00 33.01 28.87 1whj s GLN 53 CO 0.00 -1.39 0.00 -1.58 -0.25 0.00 0.00 175.29 172.08 1whj s TRP 54 N 4.45 1.81 0.37 0.91 0.52 0.28 -0.38 118.94 126.91 1whj s TRP 54 Ca 0.48 -0.99 -0.16 0.00 0.02 0.00 0.00 56.10 55.45 1whj s TRP 54 Cb -0.07 -1.59 0.05 0.00 -1.15 0.00 0.00 33.47 30.71 1whj s TRP 54 CO 0.32 0.20 0.78 0.00 0.02 0.00 0.00 176.95 178.27 1whj s ALA 55 N -2.90 -0.80 -0.27 0.98 0.00 -1.10 -1.03 121.76 116.64 1whj s ALA 55 Ca 0.03 -0.70 -0.01 0.00 0.00 0.00 0.00 51.96 51.28 1whj s ALA 55 Cb 0.01 0.70 0.09 0.00 0.00 0.00 0.00 23.12 23.91 1whj s ALA 55 CO 0.02 -0.99 0.07 0.20 0.00 0.00 0.00 175.76 175.05 1whj s GLY 56 N -3.05 0.98 0.18 0.00 0.00 0.63 -3.54 107.32 102.51 1whj s GLY 56 Ca 0.15 -1.37 0.06 0.00 0.00 0.00 0.00 44.72 43.56 1whj s GLY 56 CO 0.11 1.51 0.08 -0.42 0.00 0.00 0.00 173.10 174.38 1whj s ILE 57 N 1.67 4.13 -0.33 0.90 1.01 -0.53 0.44 121.20 128.50 1whj s ILE 57 Ca 0.05 -1.28 0.04 0.00 0.00 0.00 0.00 60.65 59.46 1whj s ILE 57 Cb -0.17 -3.11 0.10 0.00 0.01 0.00 0.00 42.46 39.28 1whj s ILE 57 CO -0.19 -0.14 0.03 -0.70 0.00 0.00 0.00 174.94 173.94 1whj s GLU 58 N -3.11 1.54 0.35 2.79 2.12 -0.83 -1.75 118.70 119.80 1whj s GLU 58 Ca 0.30 -1.81 -0.28 0.00 0.36 0.00 0.00 54.97 53.54 1whj s GLU 58 Cb -0.09 -3.15 -0.10 0.00 0.26 0.00 0.00 34.13 31.04 1whj s GLU 58 CO 0.21 -0.90 1.31 -0.51 -0.54 0.00 0.00 175.26 174.84 1whj s LEU 59 N 0.93 4.38 0.41 2.70 1.43 -1.22 -2.90 118.68 124.42 1whj s LEU 59 Ca 0.09 2.70 0.11 0.00 -1.03 0.00 0.00 54.13 56.00 1whj s LEU 59 Cb -0.19 -3.70 0.87 0.00 0.03 0.00 0.00 46.19 43.19 1whj s LEU 59 CO -0.08 -0.62 1.96 -0.78 0.23 0.00 0.00 176.35 177.06 1whj h ASP 60 N 3.21 0.18 -2.77 2.29 3.58 -1.93 -3.43 116.42 117.55 1whj h ASP 60 Ca -0.49 -0.03 -0.58 0.00 0.42 0.00 0.00 57.03 56.35 1whj h ASP 60 Cb 1.23 -0.05 -0.07 0.00 1.72 0.00 0.00 39.33 42.17 1whj h ASP 60 CO 0.65 0.31 -0.56 -1.61 -2.88 0.00 0.00 179.24 175.15 1whj s GLU 61 N -4.78 2.97 -0.81 0.28 2.02 -1.26 -5.03 118.70 112.08 1whj s GLU 61 Ca -0.05 -0.80 -0.25 0.00 0.02 0.00 0.00 54.97 53.89 1whj s GLU 61 Cb 0.16 -2.71 -0.05 0.00 0.10 0.00 0.00 34.13 31.63 1whj s GLU 61 CO 0.72 0.50 1.99 -1.25 0.02 0.00 0.00 175.26 177.25 1whj s PRO 62 N -2.99 2.45 -0.02 0.39 0.04 -1.26 -4.56 135.00 129.04 1whj s PRO 62 Ca 0.31 0.04 0.12 0.00 0.04 0.00 0.00 61.00 61.52 1whj s PRO 62 Cb -0.11 -4.87 0.21 0.00 0.04 0.00 0.00 34.50 29.78 1whj s PRO 62 CO 0.24 -3.35 1.10 0.39 0.04 0.00 0.00 177.00 175.41 1whj n GLU 63 N 8.93 0.11 -3.19 4.56 1.02 -1.18 -5.01 120.64 125.89 1whj n GLU 63 Ca 0.37 -1.51 -0.21 0.00 -0.02 0.00 0.00 57.16 55.78 1whj n GLU 63 Cb 0.48 0.22 0.05 0.00 -0.02 0.00 0.00 31.44 32.16 1whj n GLU 63 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1whj n GLY 64 N 0.13 2.19 0.67 0.62 0.00 -1.01 -4.96 105.19 102.83 1whj n GLY 64 Ca -0.12 -2.25 0.05 0.00 0.00 0.00 0.00 46.02 43.71 1whj n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1whj n LYS 65 N -2.10 0.85 -3.64 1.61 5.02 -1.20 -4.56 118.16 114.15 1whj n LYS 65 Ca 0.11 -2.40 -0.06 0.00 -2.02 0.00 0.00 58.31 53.93 1whj n LYS 65 Cb 0.60 -1.00 -0.02 0.00 -0.02 0.00 0.00 35.03 34.59 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1whj s ASN 66 N -2.45 -0.28 -0.31 4.39 0.01 -0.63 -4.99 114.94 110.69 1whj s ASN 66 Ca 0.29 -0.22 0.08 0.00 -0.71 0.00 0.00 52.86 52.29 1whj s ASN 66 Cb 0.29 0.46 0.51 0.00 0.41 0.00 0.00 41.25 42.92 1whj s ASN 66 CO -0.06 -0.81 1.48 -0.46 -1.51 0.00 0.00 177.10 175.75 1whj n ASN 67 N -0.37 2.71 0.00 -1.22 0.23 -1.26 -1.49 115.26 113.86 1whj n ASN 67 Ca -0.08 -3.80 0.00 0.00 -0.53 0.00 0.00 54.58 50.18 1whj n ASN 67 Cb 0.61 -0.64 0.00 0.00 -2.08 0.00 0.00 39.78 37.67 1whj n ASN 67 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1whj n GLY 68 N -1.11 2.98 3.90 4.83 0.00 -1.26 -3.70 105.19 110.84 1whj n GLY 68 Ca 0.36 -0.80 -0.33 0.00 0.00 0.00 0.00 46.02 45.25 1whj n GLY 68 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whj s SER 69 N 0.00 6.41 -0.31 1.61 1.04 -1.26 -3.64 113.70 117.55 1whj s SER 69 Ca 0.00 0.40 0.03 0.00 0.48 0.00 0.00 55.95 56.85 1whj s SER 69 Cb 0.00 -2.02 0.09 0.00 0.10 0.00 0.00 66.02 64.19 1whj s SER 69 CO 0.00 0.21 0.03 -0.69 0.98 0.00 0.00 173.24 173.77 1whj s VAL 70 N -1.41 1.91 0.00 5.02 1.01 0.18 -4.97 120.40 122.14 1whj s VAL 70 Ca 0.31 -1.95 0.00 0.00 0.00 0.00 0.00 61.98 60.34 1whj s VAL 70 Cb -0.13 -2.34 0.00 0.00 0.00 0.00 0.00 36.38 33.91 1whj s VAL 70 CO 0.22 -0.49 0.00 0.61 0.00 0.00 0.00 175.10 175.44 1whj n GLY 71 N 4.44 1.89 1.05 4.51 0.00 -1.26 -2.61 105.19 113.21 1whj n GLY 71 Ca -0.01 -0.13 0.06 0.00 0.00 0.00 0.00 46.02 45.94 1whj n GLY 71 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1whj n ARG 72 N 3.07 3.00 -4.36 1.61 0.63 -1.26 -4.94 116.66 114.40 1whj n ARG 72 Ca 0.00 -2.92 -0.25 0.00 -0.92 0.00 0.00 57.85 53.77 1whj n ARG 72 Cb 0.00 -1.90 -0.17 0.00 0.45 0.00 0.00 32.46 30.85 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1whj s VAL 73 N -2.88 1.06 -0.19 5.15 1.01 -1.07 -5.13 120.40 118.34 1whj s VAL 73 Ca 0.44 -0.40 -0.06 0.00 0.00 0.00 0.00 61.98 61.97 1whj s VAL 73 Cb 0.36 -1.00 -0.03 0.00 0.00 0.00 0.00 36.38 35.71 1whj s VAL 73 CO 0.09 0.35 0.02 -1.58 0.00 0.00 0.00 175.10 173.97 1whj s GLN 74 N 0.98 3.72 -0.07 2.72 -0.44 -1.26 -0.64 119.66 124.66 1whj s GLN 74 Ca -0.09 -0.47 -0.09 0.00 -2.50 0.00 0.00 55.36 52.21 1whj s GLN 74 Cb -0.15 -3.11 -0.03 0.00 -1.64 0.00 0.00 33.01 28.08 1whj s GLN 74 CO 0.00 0.09 -0.18 0.66 0.50 0.00 0.00 175.29 176.36 1whj n TYR 75 N 4.03 0.00 -3.97 1.67 4.02 -1.24 -5.02 117.16 116.65 1whj n TYR 75 Ca -0.17 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.63 1whj n TYR 75 Cb 0.52 -0.25 -0.11 0.00 -0.02 0.00 0.00 39.34 39.48 1whj n TYR 75 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 176.86 175.26 1whj s PHE 76 N -2.23 0.23 -0.22 -0.72 -0.71 -1.24 -4.95 117.98 108.14 1whj s PHE 76 Ca -0.15 -0.48 -0.19 0.00 -1.04 0.00 0.00 56.93 55.07 1whj s PHE 76 Cb 0.02 -0.17 -0.03 0.00 -1.21 0.00 0.00 43.02 41.63 1whj s PHE 76 CO 0.22 -0.20 0.58 0.21 -1.34 0.00 0.00 175.22 174.69 1whj s LYS 77 N -1.44 4.15 0.17 1.99 2.36 -1.26 -4.00 119.74 121.71 1whj s LYS 77 Ca -0.16 0.49 0.00 0.00 -2.55 0.00 0.00 55.97 53.75 1whj s LYS 77 Cb -0.10 -3.61 -0.00 0.00 -1.05 0.00 0.00 37.83 33.08 1whj s LYS 77 CO -0.01 -0.28 0.22 0.00 1.55 0.00 0.00 175.35 176.83 1whj s ALA 79 N -2.29 3.21 0.29 0.00 0.00 -1.26 -4.67 121.76 117.04 1whj s ALA 79 Ca 0.16 -0.34 -0.29 0.00 0.00 0.00 0.00 51.96 51.48 1whj s ALA 79 Cb -0.00 -2.84 -0.11 0.00 0.00 0.00 0.00 23.12 20.17 1whj s ALA 79 CO 0.11 -0.64 1.46 -2.14 0.00 0.00 0.00 175.76 174.56 1whj s PRO 80 N -5.03 4.22 -1.37 0.00 0.02 -1.26 -2.81 135.00 128.78 1whj s PRO 80 Ca 0.53 2.40 -0.09 0.00 0.02 0.00 0.00 61.00 63.86 1whj s PRO 80 Cb -0.11 -3.06 0.02 0.00 0.02 0.00 0.00 34.50 31.37 1whj s PRO 80 CO 0.49 -0.45 1.15 1.63 -0.33 0.00 0.00 177.00 179.49 1whj n LYS 81 N 1.74 -7.57 0.00 5.54 5.02 -1.16 -4.85 118.16 116.87 1whj n LYS 81 Ca 0.05 0.80 0.00 0.00 -2.02 0.00 0.00 58.31 57.14 1whj n LYS 81 Cb 0.40 -5.83 0.00 0.00 -0.02 0.00 0.00 35.03 29.57 1whj n LYS 81 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1whj n TYR 82 N -4.91 0.00 -2.40 2.13 4.01 -0.99 -2.41 117.16 112.60 1whj n TYR 82 Ca -0.01 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.31 1whj n TYR 82 Cb 0.56 0.19 -0.03 0.00 -0.31 0.00 0.00 39.34 39.75 1whj n TYR 82 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 1whj s GLY 83 N -4.35 2.28 0.08 2.72 0.00 -0.56 -3.41 107.32 104.07 1whj s GLY 83 Ca 0.00 0.82 0.02 0.00 0.00 0.00 0.00 44.72 45.56 1whj s GLY 83 CO 0.00 2.13 -0.08 -1.50 0.00 0.00 0.00 173.10 173.65 1whj s ILE 84 N 1.42 0.70 -0.12 0.90 2.07 -0.72 -1.60 121.20 123.86 1whj s ILE 84 Ca 0.59 -1.58 0.03 0.00 -1.41 0.00 0.00 60.65 58.28 1whj s ILE 84 Cb -0.29 -1.24 0.01 0.00 0.13 0.00 0.00 42.46 41.06 1whj s ILE 84 CO 0.27 -0.63 -0.21 -0.36 -1.91 0.00 0.00 174.94 172.10 1whj s PHE 85 N -2.58 2.46 0.08 3.50 0.40 -1.26 -1.45 117.98 119.13 1whj s PHE 85 Ca 0.03 -1.13 0.04 0.00 -0.60 0.00 0.00 56.93 55.28 1whj s PHE 85 Cb -0.02 -1.68 -0.03 0.00 0.51 0.00 0.00 43.02 41.80 1whj s PHE 85 CO -0.02 -0.50 -0.12 0.00 0.70 0.00 0.00 175.22 175.28 1whj s ALA 86 N 0.64 1.09 -0.12 5.36 0.00 -1.23 -4.92 121.76 122.58 1whj s ALA 86 Ca -0.12 -1.04 -0.34 0.00 0.00 0.00 0.00 51.96 50.46 1whj s ALA 86 Cb -0.16 -0.04 -0.11 0.00 0.00 0.00 0.00 23.12 22.81 1whj s ALA 86 CO 0.03 0.08 1.95 -2.30 0.00 0.00 0.00 175.76 175.51 1whj n PRO 87 N 1.05 2.10 -0.25 0.00 -0.02 -1.26 -2.72 135.00 133.90 1whj n PRO 87 Ca -0.20 0.75 0.06 0.00 -2.02 0.00 0.00 63.50 62.09 1whj n PRO 87 Cb 0.55 -2.70 0.18 0.00 -0.02 0.00 0.00 33.50 31.52 1whj n PRO 87 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 1whj h LEU 88 N 10.08 -0.04 -2.23 2.45 5.85 -0.94 1.56 115.31 132.04 1whj h LEU 88 Ca -0.46 0.16 0.05 0.00 0.84 0.00 0.00 57.88 58.46 1whj h LEU 88 Cb 1.27 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 42.52 1whj h LEU 88 CO 0.96 -0.06 0.23 -1.28 -0.34 0.00 0.00 178.44 177.94 1whj h SER 89 N 0.24 0.00 0.41 1.25 0.87 -1.89 0.71 113.55 115.14 1whj h SER 89 Ca 0.42 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.98 1whj h SER 89 Cb 0.73 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.69 1whj h SER 89 CO -0.54 0.00 -0.83 0.29 -0.53 0.00 0.00 176.83 175.22 1whj n LYS 90 N -3.61 0.15 -3.93 2.24 5.02 0.51 -4.88 118.16 113.65 1whj n LYS 90 Ca 0.01 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 55.94 1whj n LYS 90 Cb 0.35 -1.55 -0.07 0.00 -0.02 0.00 0.00 35.03 33.73 1whj n LYS 90 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1whj s ILE 91 N -3.10 5.31 0.41 -0.18 1.01 0.25 0.42 121.20 125.33 1whj s ILE 91 Ca 0.07 0.14 0.05 0.00 0.00 0.00 0.00 60.65 60.91 1whj s ILE 91 Cb 0.16 -3.32 -0.02 0.00 0.01 0.00 0.00 42.46 39.29 1whj s ILE 91 CO 0.77 0.59 0.18 -0.24 0.00 0.00 0.00 174.94 176.24 1whj n SER 92 N 2.23 0.91 -4.74 3.58 2.88 -0.55 -4.87 113.62 113.05 1whj n SER 92 Ca -0.19 -3.27 -0.30 0.00 -1.33 0.00 0.00 58.87 53.77 1whj n SER 92 Cb 0.54 1.19 0.12 0.00 -0.75 0.00 0.00 64.21 65.32 1whj n SER 92 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1whj s LYS 93 N -3.59 1.63 -0.14 -1.46 2.20 -1.26 -0.39 119.74 116.72 1whj s LYS 93 Ca 0.25 0.91 -0.06 0.00 -0.36 0.00 0.00 55.97 56.71 1whj s LYS 93 Cb 0.01 -1.84 -0.04 0.00 -1.51 0.00 0.00 37.83 34.45 1whj s LYS 93 CO 0.18 -2.01 0.06 -1.17 -0.36 0.00 0.00 175.35 172.05 1whj s LEU 94 N -6.09 3.83 -0.26 5.43 2.96 -1.22 -4.42 118.68 118.91 1whj s LEU 94 Ca 0.62 0.16 -0.02 0.00 -0.22 0.00 0.00 54.13 54.67 1whj s LEU 94 Cb -0.17 -1.94 0.09 0.00 0.50 0.00 0.00 46.19 44.67 1whj s LEU 94 CO 0.56 0.27 0.09 -0.54 -1.32 0.00 0.00 176.35 175.41 1whj s LYS 95 N -0.21 0.54 0.01 1.98 1.02 -1.26 -5.00 119.74 116.81 1whj s LYS 95 Ca 0.07 -0.70 -0.01 0.00 0.02 0.00 0.00 55.97 55.36 1whj s LYS 95 Cb -0.12 -1.81 -0.00 0.00 -0.52 0.00 0.00 37.83 35.38 1whj s LYS 95 CO 0.01 -0.88 -0.02 -0.25 -0.92 0.00 0.00 175.35 173.30 1whj n ASP 96 N 5.03 0.23 -2.54 2.83 9.92 -1.26 -5.12 116.55 125.64 1whj n ASP 96 Ca -0.05 0.03 -0.05 0.00 -0.53 0.00 0.00 54.79 54.19 1whj n ASP 96 Cb 0.44 -0.18 -0.04 0.00 -0.64 0.00 0.00 41.12 40.70 1whj n ASP 96 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1whj n SER 97 N -2.71 -1.83 0.00 -2.24 2.88 -1.26 -5.04 113.62 103.43 1whj n SER 97 Ca -0.01 1.43 0.00 0.00 -1.33 0.00 0.00 58.87 58.96 1whj n SER 97 Cb 0.02 -5.23 0.00 0.00 -0.75 0.00 0.00 64.21 58.25 1whj n SER 97 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whj n GLY 98 N 1.72 -0.32 3.34 0.46 0.00 -1.26 -5.14 105.19 103.99 1whj n GLY 98 Ca -0.36 -1.09 -0.33 0.00 0.00 0.00 0.00 46.02 44.25 1whj n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whj n PRO 99 N 0.00 -0.98 -2.12 1.61 -0.02 -1.26 -4.81 135.00 127.42 1whj n PRO 99 Ca 0.00 -0.26 -0.39 0.00 -2.02 0.00 0.00 63.50 60.83 1whj n PRO 99 Cb 0.00 -1.77 -0.03 0.00 -0.02 0.00 0.00 33.50 31.68 1whj n PRO 99 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1whj s SER 100 N -1.92 5.50 -0.23 2.55 1.04 -1.26 -4.96 113.70 114.42 1whj s SER 100 Ca 0.56 0.37 -0.20 0.00 0.48 0.00 0.00 55.95 57.16 1whj s SER 100 Cb -0.16 -2.53 -0.02 0.00 0.10 0.00 0.00 66.02 63.40 1whj s SER 100 CO 0.67 -2.19 0.60 -0.94 0.98 0.00 0.00 173.24 172.36 1whj s SER 101 N 7.12 6.60 0.00 7.02 1.04 -1.26 -5.28 113.70 128.95 1whj s SER 101 Ca 0.64 0.73 0.00 0.00 0.48 0.00 0.00 55.95 57.80 1whj s SER 101 Cb -0.13 -2.33 0.00 0.00 0.10 0.00 0.00 66.02 63.66 1whj s SER 101 CO 0.22 -0.30 0.00 0.61 0.98 0.00 0.00 173.24 174.75