#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj n SER 2 N 0.00 -0.40 0.12 1.61 7.64 -1.26 -4.94 113.62 116.39 1whj n SER 2 Ca 0.00 0.10 -0.19 0.00 1.01 0.00 0.00 58.87 59.79 1whj n SER 2 Cb 0.00 0.71 -0.15 0.00 -1.01 0.00 0.00 64.21 63.76 1whj n SER 2 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1whj h SER 3 N 0.00 0.56 0.00 6.43 0.87 -2.02 -3.48 113.55 115.90 1whj h SER 3 Ca 0.00 -0.60 0.00 0.00 -1.23 0.00 0.00 61.79 59.96 1whj h SER 3 Cb 0.00 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 61.78 1whj h SER 3 CO 0.00 1.47 0.00 0.61 -0.53 0.00 0.00 176.83 178.38 1whj n GLY 4 N 1.59 2.71 1.36 5.77 0.00 -1.26 -4.78 105.19 110.59 1whj n GLY 4 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.91 1whj n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whj n SER 5 N 0.00 0.03 -3.56 1.61 2.88 -1.26 -5.12 113.62 108.19 1whj n SER 5 Ca 0.00 0.01 -0.16 0.00 -1.33 0.00 0.00 58.87 57.39 1whj n SER 5 Cb 0.00 -0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.38 1whj n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whj s SER 6 N -4.68 1.11 -0.42 -3.46 0.01 -1.26 -5.11 113.70 99.88 1whj s SER 6 Ca 0.00 -1.59 0.07 0.00 1.31 0.00 0.00 55.95 55.74 1whj s SER 6 Cb 0.00 0.54 0.33 0.00 0.21 0.00 0.00 66.02 67.10 1whj s SER 6 CO 0.00 -1.06 1.22 0.61 0.41 0.00 0.00 173.24 174.42 1whj n GLY 7 N -0.52 0.64 3.02 3.44 0.00 -1.26 -4.64 105.19 105.87 1whj n GLY 7 Ca 0.05 0.03 -0.26 0.00 0.00 0.00 0.00 46.02 45.83 1whj n GLY 7 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1whj s LEU 8 N -2.50 1.60 0.98 0.99 2.96 -1.26 -5.13 118.68 116.32 1whj s LEU 8 Ca 0.21 -0.35 -0.13 0.00 -0.22 0.00 0.00 54.13 53.64 1whj s LEU 8 Cb 0.32 -0.92 0.07 0.00 0.50 0.00 0.00 46.19 46.15 1whj s LEU 8 CO -0.07 0.00 0.42 -2.65 -1.32 0.00 0.00 176.35 172.73 1whj n PRO 9 N 4.12 -0.61 -3.88 0.98 -0.02 -1.26 -5.05 135.00 129.29 1whj n PRO 9 Ca -0.20 -0.14 -0.10 0.00 -2.02 0.00 0.00 63.50 61.04 1whj n PRO 9 Cb 0.51 -1.88 -0.09 0.00 -0.02 0.00 0.00 33.50 32.02 1whj n PRO 9 CO 0.00 0.00 0.00 -0.80 1.98 0.00 0.00 175.50 176.68 1whj s ASN 10 N -2.05 0.08 -0.08 2.55 -0.87 -1.26 -5.06 114.94 108.25 1whj s ASN 10 Ca 0.58 -0.36 0.10 0.00 -1.57 0.00 0.00 52.86 51.61 1whj s ASN 10 Cb -0.20 0.23 0.20 0.00 -0.02 0.00 0.00 41.25 41.47 1whj s ASN 10 CO 0.66 -0.47 1.14 -0.24 -2.57 0.00 0.00 177.10 175.63 1whj n SER 11 N 1.02 -0.46 -0.94 -1.22 2.88 -1.26 -5.13 113.62 108.51 1whj n SER 11 Ca -0.20 -2.04 0.00 0.00 -1.33 0.00 0.00 58.87 55.30 1whj n SER 11 Cb 0.57 0.18 0.00 0.00 -0.75 0.00 0.00 64.21 64.22 1whj n SER 11 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1whj n ASP 12 N -0.20 0.00 -0.06 -3.46 -0.08 -1.26 -5.11 116.55 106.38 1whj n ASP 12 Ca -0.16 -0.94 -0.05 0.00 -1.51 0.00 0.00 54.79 52.13 1whj n ASP 12 Cb 0.84 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 44.28 1whj n ASP 12 CO 0.00 0.00 0.00 1.57 0.12 0.00 0.00 177.20 178.89 1whj n HIS 13 N 0.00 0.20 -2.98 -0.67 -0.00 -1.26 -5.04 115.22 105.46 1whj n HIS 13 Ca 0.00 0.09 -0.19 0.00 0.46 0.00 0.00 57.72 58.08 1whj n HIS 13 Cb 0.00 -0.42 0.07 0.00 -0.12 0.00 0.00 29.99 29.52 1whj n HIS 13 CO 0.00 0.00 0.00 0.25 0.46 0.00 0.00 176.34 177.05 1whj n THR 14 N -3.85 0.00 -2.35 3.57 -2.24 -1.26 -5.04 114.28 103.11 1whj n THR 14 Ca -0.08 -1.80 -0.01 0.00 -2.27 0.00 0.00 64.05 59.89 1whj n THR 14 Cb 0.30 -0.58 0.03 0.00 -2.10 0.00 0.00 70.33 67.98 1whj n THR 14 CO 0.00 0.00 0.00 1.07 -0.57 0.00 0.00 175.07 175.57 1whj n THR 15 N -2.28 0.00 0.27 4.28 5.66 -1.26 -4.99 114.28 115.97 1whj n THR 15 Ca 0.16 -0.24 0.11 0.00 -3.05 0.00 0.00 64.05 61.03 1whj n THR 15 Cb 0.57 0.54 0.74 0.00 -1.55 0.00 0.00 70.33 70.63 1whj n THR 15 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1whj h SER 16 N 0.24 0.00 -0.81 1.09 0.02 -1.97 -2.20 113.55 109.92 1whj h SER 16 Ca -0.15 0.00 -0.55 0.00 -0.84 0.00 0.00 61.79 60.25 1whj h SER 16 Cb 1.02 0.00 -0.23 0.00 0.14 0.00 0.00 62.40 63.33 1whj h SER 16 CO -0.07 0.06 0.71 -1.14 -1.14 0.00 0.00 176.83 175.25 1whj n ARG 17 N -4.05 2.36 0.00 3.45 3.00 -1.26 -3.92 116.66 116.24 1whj n ARG 17 Ca -0.03 -2.65 0.00 0.00 -0.00 0.00 0.00 57.85 55.17 1whj n ARG 17 Cb 0.14 -2.04 0.00 0.00 0.00 0.00 0.00 32.46 30.56 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1whj n ALA 18 N -0.45 2.09 0.10 5.13 0.00 -0.84 -4.82 120.51 121.73 1whj n ALA 18 Ca 0.51 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.91 1whj n ALA 18 Cb 0.63 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.23 1whj n ALA 18 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 1whj h MET 19 N 0.00 0.17 -0.15 0.00 2.86 -1.71 -2.32 114.93 113.78 1whj h MET 19 Ca 0.00 -0.11 -0.13 0.00 -2.06 0.00 0.00 59.70 57.40 1whj h MET 19 Cb 0.00 0.01 -0.01 0.00 0.06 0.00 0.00 31.60 31.66 1whj h MET 19 CO 0.00 0.70 -0.46 -0.07 1.06 0.00 0.00 176.91 178.14 1whj h LEU 20 N 0.13 0.39 -0.17 1.22 3.38 -1.85 -1.38 115.31 117.03 1whj h LEU 20 Ca -0.00 -0.18 -0.22 0.00 0.09 0.00 0.00 57.88 57.56 1whj h LEU 20 Cb 1.05 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.69 1whj h LEU 20 CO 0.08 0.79 -0.96 0.74 0.09 0.00 0.00 178.44 179.19 1whj h THR 21 N 0.29 1.43 -0.08 0.22 2.02 -1.81 0.67 112.91 115.66 1whj h THR 21 Ca 0.02 -2.56 -0.04 0.00 0.77 0.00 0.00 66.41 64.60 1whj h THR 21 Cb 0.92 2.49 -0.00 0.00 -1.74 0.00 0.00 68.15 69.82 1whj h THR 21 CO 0.08 0.76 -0.13 0.28 0.37 0.00 0.00 175.52 176.88 1whj h SER 22 N 0.18 0.24 0.55 4.18 0.02 -1.32 -3.31 113.55 114.09 1whj h SER 22 Ca -0.08 -0.54 -0.29 0.00 -0.84 0.00 0.00 61.79 60.04 1whj h SER 22 Cb 1.60 -0.07 -0.00 0.00 0.14 0.00 0.00 62.40 64.07 1whj h SER 22 CO 0.16 0.74 -1.39 -0.07 -1.14 0.00 0.00 176.83 175.13 1whj h LEU 23 N -0.25 0.39 -0.28 5.07 3.38 -1.34 -3.49 115.31 118.79 1whj h LEU 23 Ca 0.01 -0.48 0.00 0.00 0.09 0.00 0.00 57.88 57.50 1whj h LEU 23 Cb 0.69 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.31 1whj h LEU 23 CO 0.03 1.39 0.00 0.61 0.09 0.00 0.00 178.44 180.56 1whj n GLY 24 N 1.59 0.95 3.97 0.83 0.00 0.21 -4.92 105.19 107.82 1whj n GLY 24 Ca -0.12 -0.17 -0.23 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.28 2.87 -0.23 0.99 1.43 0.12 -5.01 118.68 118.57 1whj s LEU 25 Ca 0.00 -1.07 -0.35 0.00 -1.03 0.00 0.00 54.13 51.68 1whj s LEU 25 Cb 0.00 -1.36 0.15 0.00 0.03 0.00 0.00 46.19 45.00 1whj s LEU 25 CO 0.00 -1.25 1.26 -0.75 0.23 0.00 0.00 176.35 175.84 1whj s LYS 26 N -4.49 0.21 0.06 1.70 2.20 -1.26 -4.72 119.74 113.45 1whj s LYS 26 Ca 0.48 -0.06 -0.31 0.00 -0.36 0.00 0.00 55.97 55.72 1whj s LYS 26 Cb -0.04 0.10 -0.08 0.00 -1.51 0.00 0.00 37.83 36.30 1whj s LYS 26 CO 0.30 -0.09 1.72 -0.51 -0.36 0.00 0.00 175.35 176.41 1whj s LEU 27 N -1.98 4.37 0.00 5.43 1.43 -1.26 -2.96 118.68 123.70 1whj s LEU 27 Ca 0.10 2.53 0.00 0.00 -1.03 0.00 0.00 54.13 55.72 1whj s LEU 27 Cb -0.01 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.65 1whj s LEU 27 CO -0.04 -0.93 0.00 0.61 0.23 0.00 0.00 176.35 176.22 1whj n GLY 28 N 4.12 1.85 3.52 -3.19 0.00 -0.96 -5.06 105.19 105.47 1whj n GLY 28 Ca 0.17 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.00 2.93 -0.49 1.61 1.01 -1.16 -5.00 116.67 113.58 1whj s ASP 29 Ca 0.00 -1.39 -0.19 0.00 0.71 0.00 0.00 52.55 51.67 1whj s ASP 29 Cb 0.00 -0.15 0.05 0.00 1.01 0.00 0.00 42.92 43.83 1whj s ASP 29 CO 0.00 -0.58 0.61 -0.13 0.21 0.00 0.00 175.17 175.28 1whj s ARG 30 N -3.83 3.15 0.59 8.23 1.81 -1.26 -1.46 118.95 126.18 1whj s ARG 30 Ca 0.35 -0.78 0.10 0.00 -1.72 0.00 0.00 55.73 53.67 1whj s ARG 30 Cb 0.09 -4.06 0.09 0.00 -0.45 0.00 0.00 34.95 30.62 1whj s ARG 30 CO 0.16 -1.14 0.79 0.14 -0.68 0.00 0.00 175.30 174.56 1whj s VAL 31 N 2.61 1.99 -0.11 3.52 -7.23 -0.50 -1.77 120.40 118.91 1whj s VAL 31 Ca 0.16 -1.04 -0.04 0.00 -1.81 0.00 0.00 61.98 59.25 1whj s VAL 31 Cb -0.18 -2.03 0.06 0.00 0.56 0.00 0.00 36.38 34.78 1whj s VAL 31 CO 0.13 0.00 0.22 0.54 -0.31 0.00 0.00 175.10 175.68 1whj s VAL 32 N -2.72 -0.35 -0.28 1.32 0.11 0.97 -2.66 120.40 116.80 1whj s VAL 32 Ca 0.60 0.31 -0.29 0.00 -2.93 0.00 0.00 61.98 59.68 1whj s VAL 32 Cb -0.05 -0.38 -0.00 0.00 -1.53 0.00 0.00 36.38 34.42 1whj s VAL 32 CO 0.38 0.13 1.28 -0.63 -3.33 0.00 0.00 175.10 172.94 1whj s ILE 33 N 2.36 4.18 -1.91 7.04 1.01 -0.66 -1.81 121.20 131.42 1whj s ILE 33 Ca 0.02 1.36 0.00 0.00 0.00 0.00 0.00 60.65 62.03 1whj s ILE 33 Cb -0.12 -4.15 0.00 0.00 0.01 0.00 0.00 42.46 38.20 1whj s ILE 33 CO -0.07 -0.42 0.00 0.00 0.00 0.00 0.00 174.94 174.45 1whj n ALA 34 N 7.43 -0.54 -2.66 9.38 0.00 0.73 -1.73 120.51 133.12 1whj n ALA 34 Ca 0.14 0.22 -0.20 0.00 0.00 0.00 0.00 53.44 53.60 1whj n ALA 34 Cb 0.46 -2.16 0.01 0.00 0.00 0.00 0.00 19.45 17.76 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 -0.84 -0.51 1.72 0.00 0.00 -1.20 -4.80 105.19 99.57 1whj n GLY 35 Ca -0.24 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.83 1whj n GLY 35 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1whj n GLN 36 N -3.34 0.00 -2.12 1.61 6.02 -0.70 -5.09 117.38 113.75 1whj n GLN 36 Ca -0.18 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.42 1whj n GLN 36 Cb 0.65 -0.03 -0.02 0.00 1.02 0.00 0.00 30.24 31.86 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1whj s LYS 37 N -1.21 4.19 -0.14 -1.09 1.02 -1.02 -4.85 119.74 116.64 1whj s LYS 37 Ca 0.00 2.14 -0.03 0.00 0.02 0.00 0.00 55.97 58.10 1whj s LYS 37 Cb 0.00 -2.92 -0.03 0.00 -0.52 0.00 0.00 37.83 34.37 1whj s LYS 37 CO 0.00 -0.30 -0.04 0.08 -0.92 0.00 0.00 175.35 174.17 1whj s VAL 38 N -1.22 3.90 0.23 3.17 1.01 -1.26 -1.65 120.40 124.59 1whj s VAL 38 Ca 0.53 -0.36 -0.12 0.00 0.00 0.00 0.00 61.98 62.02 1whj s VAL 38 Cb -0.38 -2.69 0.05 0.00 0.00 0.00 0.00 36.38 33.36 1whj s VAL 38 CO 0.50 0.52 0.63 0.61 0.00 0.00 0.00 175.10 177.35 1whj n GLY 39 N 3.26 1.11 3.19 4.51 0.00 -1.09 -4.09 105.19 112.08 1whj n GLY 39 Ca -0.18 -1.15 -0.34 0.00 0.00 0.00 0.00 46.02 44.35 1whj n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1whj s THR 40 N -2.30 2.83 0.15 2.61 2.01 -0.85 -1.41 115.64 118.67 1whj s THR 40 Ca 0.13 -1.08 -0.31 0.00 0.31 0.00 0.00 61.69 60.74 1whj s THR 40 Cb -0.03 -2.46 -0.10 0.00 0.01 0.00 0.00 72.50 69.92 1whj s THR 40 CO 0.07 0.17 1.74 -0.22 -0.69 0.00 0.00 174.62 175.69 1whj s LEU 41 N 1.31 4.38 -0.06 4.42 2.96 -0.54 -2.08 118.68 129.07 1whj s LEU 41 Ca -0.01 2.74 -0.03 0.00 -0.22 0.00 0.00 54.13 56.61 1whj s LEU 41 Cb -0.17 -3.58 -0.03 0.00 0.50 0.00 0.00 46.19 42.91 1whj s LEU 41 CO -0.04 -0.96 -0.08 0.54 -1.32 0.00 0.00 176.35 174.49 1whj n ARG 42 N 4.95 0.13 -4.25 1.98 5.12 0.11 -2.27 116.66 122.42 1whj n ARG 42 Ca 0.16 0.05 -0.21 0.00 -1.93 0.00 0.00 57.85 55.92 1whj n ARG 42 Cb 0.38 -0.78 -0.12 0.00 -1.16 0.00 0.00 32.46 30.77 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 -2.11 1.52 -0.01 -1.55 5.36 -0.97 -4.77 117.98 115.44 1whj s PHE 43 Ca -0.09 -0.43 -0.04 0.00 -0.96 0.00 0.00 56.93 55.41 1whj s PHE 43 Cb 0.03 -0.85 0.00 0.00 -0.34 0.00 0.00 43.02 41.87 1whj s PHE 43 CO 0.11 0.13 0.09 0.00 -1.46 0.00 0.00 175.22 174.09 1whj n GLY 45 N 2.28 0.55 3.90 0.00 0.00 0.22 -4.94 105.19 107.20 1whj n GLY 45 Ca -0.18 -1.70 -0.29 0.00 0.00 0.00 0.00 46.02 43.85 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 -2.74 5.05 0.53 2.61 -4.23 -1.26 0.84 115.64 116.44 1whj s THR 46 Ca 0.00 0.03 0.06 0.00 -1.18 0.00 0.00 61.69 60.60 1whj s THR 46 Cb 0.00 -3.71 0.06 0.00 1.34 0.00 0.00 72.50 70.19 1whj s THR 46 CO 0.00 -0.24 0.53 0.35 -0.54 0.00 0.00 174.62 174.72 1whj n THR 47 N -0.73 0.00 -1.60 3.99 -2.24 -1.26 -4.87 114.28 107.57 1whj n THR 47 Ca -0.02 -1.96 -0.04 0.00 -2.27 0.00 0.00 64.05 59.76 1whj n THR 47 Cb 0.54 -0.25 0.17 0.00 -2.10 0.00 0.00 70.33 68.69 1whj n THR 47 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1whj n GLU 48 N -1.90 2.03 0.00 -0.78 -0.58 -1.26 -4.70 120.64 113.45 1whj n GLU 48 Ca 0.05 -3.40 0.00 0.00 -0.42 0.00 0.00 57.16 53.39 1whj n GLU 48 Cb 0.58 -1.82 0.00 0.00 -0.57 0.00 0.00 31.44 29.63 1whj n GLU 48 CO 0.00 0.00 0.00 1.97 -0.48 0.00 0.00 177.13 178.62 1whj n PHE 49 N -1.05 -0.96 -4.07 -0.32 1.16 -1.26 -5.06 117.46 105.90 1whj n PHE 49 Ca 0.30 0.00 -0.35 0.00 -1.87 0.00 0.00 57.45 55.54 1whj n PHE 49 Cb 0.87 0.35 -0.11 0.00 -1.61 0.00 0.00 39.48 38.99 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 -1.71 3.27 -0.01 1.98 0.00 -1.26 -5.07 121.76 118.95 1whj s ALA 50 Ca 0.00 -0.83 -0.30 0.00 0.00 0.00 0.00 51.96 50.83 1whj s ALA 50 Cb 0.00 -1.86 -0.05 0.00 0.00 0.00 0.00 23.12 21.21 1whj s ALA 50 CO 0.00 0.08 1.35 -1.12 0.00 0.00 0.00 175.76 176.07 1whj s SER 51 N 0.57 6.90 0.00 0.00 0.01 -1.26 -4.33 113.70 115.59 1whj s SER 51 Ca 0.02 2.04 0.00 0.00 1.31 0.00 0.00 55.95 59.32 1whj s SER 51 Cb -0.13 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.54 1whj s SER 51 CO 0.02 -0.69 0.00 0.61 0.41 0.00 0.00 173.24 173.59 1whj n GLY 52 N 3.58 0.69 3.67 3.44 0.00 -1.26 -5.05 105.19 110.26 1whj n GLY 52 Ca 0.13 -2.13 -0.39 0.00 0.00 0.00 0.00 46.02 43.63 1whj n GLY 52 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1whj s GLN 53 N -0.96 4.20 0.38 1.61 2.00 -1.26 -4.14 119.66 121.48 1whj s GLN 53 Ca 0.00 0.38 0.04 0.00 -2.00 0.00 0.00 55.36 53.77 1whj s GLN 53 Cb 0.00 -3.55 -0.03 0.00 0.80 0.00 0.00 33.01 30.23 1whj s GLN 53 CO 0.00 -0.11 0.13 -1.58 -0.50 0.00 0.00 175.29 173.23 1whj s TRP 54 N 1.50 1.78 -0.27 1.67 0.52 0.25 -2.24 118.94 122.14 1whj s TRP 54 Ca 0.23 -1.26 -0.18 0.00 0.02 0.00 0.00 56.10 54.91 1whj s TRP 54 Cb -0.15 -1.11 0.08 0.00 -1.15 0.00 0.00 33.47 31.13 1whj s TRP 54 CO 0.09 -0.31 0.68 0.00 0.02 0.00 0.00 176.95 177.44 1whj s ALA 55 N -3.30 -1.81 -0.14 0.98 0.00 -0.68 -0.61 121.76 116.20 1whj s ALA 55 Ca 0.28 2.27 -0.29 0.00 0.00 0.00 0.00 51.96 54.22 1whj s ALA 55 Cb 0.04 -1.33 -0.01 0.00 0.00 0.00 0.00 23.12 21.81 1whj s ALA 55 CO 0.16 -0.36 1.16 0.20 0.00 0.00 0.00 175.76 176.91 1whj s GLY 56 N 1.26 1.87 -0.02 0.00 0.00 0.13 -2.82 107.32 107.74 1whj s GLY 56 Ca -0.07 0.42 0.06 0.00 0.00 0.00 0.00 44.72 45.13 1whj s GLY 56 CO -0.14 2.28 -0.18 -0.42 0.00 0.00 0.00 173.10 174.64 1whj s ILE 57 N 2.91 1.44 -0.34 0.90 1.01 -0.34 0.04 121.20 126.82 1whj s ILE 57 Ca 0.52 -0.78 -0.07 0.00 0.00 0.00 0.00 60.65 60.32 1whj s ILE 57 Cb -0.20 -1.20 0.03 0.00 0.01 0.00 0.00 42.46 41.09 1whj s ILE 57 CO 0.15 0.41 0.12 -0.70 0.00 0.00 0.00 174.94 174.91 1whj s GLU 58 N -0.39 2.72 0.57 2.79 2.12 -0.89 -1.55 118.70 124.08 1whj s GLU 58 Ca 0.06 -1.11 -0.19 0.00 0.36 0.00 0.00 54.97 54.08 1whj s GLU 58 Cb -0.07 -3.49 -0.04 0.00 0.26 0.00 0.00 34.13 30.78 1whj s GLU 58 CO -0.00 -0.64 1.20 -0.51 -0.54 0.00 0.00 175.26 174.77 1whj s LEU 59 N 1.44 3.73 0.28 2.70 1.43 -1.14 -2.01 118.68 125.10 1whj s LEU 59 Ca -0.00 2.37 0.08 0.00 -1.03 0.00 0.00 54.13 55.54 1whj s LEU 59 Cb -0.19 -4.54 0.38 0.00 0.03 0.00 0.00 46.19 41.87 1whj s LEU 59 CO 0.03 -1.46 1.64 0.44 0.23 0.00 0.00 176.35 177.23 1whj h ASP 60 N 1.09 0.15 -2.70 2.29 5.19 -1.92 -3.45 116.42 117.08 1whj h ASP 60 Ca -0.50 -0.08 -0.61 0.00 -0.62 0.00 0.00 57.03 55.22 1whj h ASP 60 Cb 1.29 -0.04 -0.13 0.00 0.18 0.00 0.00 39.33 40.62 1whj h ASP 60 CO 0.56 0.66 -0.72 -1.61 -3.12 0.00 0.00 179.24 175.02 1whj s GLU 61 N -3.85 2.02 -0.82 3.56 2.02 -1.26 -5.05 118.70 115.32 1whj s GLU 61 Ca -0.03 -1.40 -0.25 0.00 0.02 0.00 0.00 54.97 53.31 1whj s GLU 61 Cb 0.13 -2.08 -0.09 0.00 0.10 0.00 0.00 34.13 32.19 1whj s GLU 61 CO 0.77 0.40 2.16 -1.25 0.02 0.00 0.00 175.26 177.37 1whj s PRO 62 N -3.13 2.12 -0.03 0.39 0.04 -1.26 -4.53 135.00 128.60 1whj s PRO 62 Ca 0.27 0.16 0.13 0.00 0.04 0.00 0.00 61.00 61.60 1whj s PRO 62 Cb -0.08 -4.89 0.23 0.00 0.04 0.00 0.00 34.50 29.81 1whj s PRO 62 CO 0.16 -3.82 1.10 0.39 0.04 0.00 0.00 177.00 174.88 1whj n GLU 63 N 8.86 0.13 -2.84 4.56 1.02 -1.00 -4.98 120.64 126.38 1whj n GLU 63 Ca 0.42 -1.56 -0.13 0.00 -0.02 0.00 0.00 57.16 55.87 1whj n GLU 63 Cb 0.46 0.19 -0.01 0.00 -0.02 0.00 0.00 31.44 32.05 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 3.36 1.36 0.62 0.00 0.37 -4.93 105.19 106.10 1whj n GLY 64 Ca -0.11 -2.25 0.04 0.00 0.00 0.00 0.00 46.02 43.70 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 -0.85 0.08 -3.86 1.61 4.76 -0.93 -4.28 118.16 114.68 1whj n LYS 65 Ca -0.05 -1.97 -0.10 0.00 -2.87 0.00 0.00 58.31 53.32 1whj n LYS 65 Cb 0.29 -0.13 -0.08 0.00 -1.84 0.00 0.00 35.03 33.26 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1whj s ASN 66 N -1.97 0.07 -0.28 4.39 0.01 -0.31 -4.88 114.94 111.97 1whj s ASN 66 Ca 0.31 -0.44 0.09 0.00 -0.71 0.00 0.00 52.86 52.11 1whj s ASN 66 Cb 0.35 0.29 0.48 0.00 0.41 0.00 0.00 41.25 42.78 1whj s ASN 66 CO -0.15 -0.58 1.40 -0.46 -1.51 0.00 0.00 177.10 175.80 1whj n ASN 67 N 0.56 2.51 0.00 -1.22 0.23 -1.26 -0.97 115.26 115.11 1whj n ASN 67 Ca -0.18 -3.83 0.00 0.00 -0.53 0.00 0.00 54.58 50.04 1whj n ASN 67 Cb 0.59 -0.60 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 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 -1.10 2.97 3.60 4.83 0.00 -1.26 -3.90 105.19 110.34 1whj n GLY 68 Ca 0.31 -0.59 -0.23 0.00 0.00 0.00 0.00 46.02 45.50 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 0.27 4.33 -0.15 1.61 1.04 -1.25 -1.75 113.70 117.80 1whj s SER 69 Ca 0.00 -0.72 -0.02 0.00 0.48 0.00 0.00 55.95 55.70 1whj s SER 69 Cb 0.00 -0.73 0.05 0.00 0.10 0.00 0.00 66.02 65.44 1whj s SER 69 CO 0.00 0.02 -0.00 -0.69 0.98 0.00 0.00 173.24 173.55 1whj s VAL 70 N -2.31 0.68 0.00 5.02 1.01 0.24 -4.94 120.40 120.10 1whj s VAL 70 Ca 0.31 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.87 1whj s VAL 70 Cb -0.06 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.33 1whj s VAL 70 CO 0.19 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.91 1whj n GLY 71 N 5.02 3.23 2.12 4.51 0.00 -1.26 -2.20 105.19 116.60 1whj n GLY 71 Ca -0.09 -0.15 -0.22 0.00 0.00 0.00 0.00 46.02 45.56 1whj n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whj n ARG 72 N 13.37 2.22 -3.85 1.61 1.74 -1.26 -4.91 116.66 125.58 1whj n ARG 72 Ca 0.00 -3.03 -0.12 0.00 -0.77 0.00 0.00 57.85 53.93 1whj n ARG 72 Cb 0.00 -2.14 -0.14 0.00 -1.02 0.00 0.00 32.46 29.16 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1whj s VAL 73 N -3.29 -0.01 -0.08 1.55 1.01 -0.94 -5.15 120.40 113.49 1whj s VAL 73 Ca 0.56 0.03 -0.01 0.00 0.00 0.00 0.00 61.98 62.56 1whj s VAL 73 Cb 0.47 -0.06 -0.03 0.00 0.00 0.00 0.00 36.38 36.76 1whj s VAL 73 CO 0.10 0.01 -0.03 -1.58 0.00 0.00 0.00 175.10 173.60 1whj s GLN 74 N 0.17 2.88 0.06 2.72 2.00 -1.26 -0.59 119.66 125.64 1whj s GLN 74 Ca -0.01 -0.48 -0.00 0.00 -2.00 0.00 0.00 55.36 52.87 1whj s GLN 74 Cb -0.02 -2.70 -0.00 0.00 0.80 0.00 0.00 33.01 31.09 1whj s GLN 74 CO -0.00 0.68 -0.00 0.66 -0.50 0.00 0.00 175.29 176.12 1whj n TYR 75 N 2.20 0.00 -4.35 1.67 4.02 -1.17 -4.97 117.16 114.56 1whj n TYR 75 Ca -0.18 0.00 -0.20 0.00 -0.01 0.00 0.00 57.90 57.51 1whj n TYR 75 Cb 0.53 -0.00 -0.09 0.00 -0.02 0.00 0.00 39.34 39.76 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 -1.64 1.67 -0.02 -0.72 -0.71 -0.71 -4.97 117.98 110.87 1whj s PHE 76 Ca -0.00 -1.46 0.02 0.00 -1.04 0.00 0.00 56.93 54.45 1whj s PHE 76 Cb 0.00 -0.85 -0.03 0.00 -1.21 0.00 0.00 43.02 40.93 1whj s PHE 76 CO 0.00 -0.61 -0.06 0.15 -1.34 0.00 0.00 175.22 173.36 1whj s LYS 77 N -3.68 2.65 -0.05 1.99 3.01 -1.26 -3.83 119.74 118.57 1whj s LYS 77 Ca 0.35 -0.64 -0.31 0.00 -1.01 0.00 0.00 55.97 54.35 1whj s LYS 77 Cb 0.04 -2.55 0.13 0.00 -1.01 0.00 0.00 37.83 34.43 1whj s LYS 77 CO 0.20 0.63 1.34 0.00 0.51 0.00 0.00 175.35 178.03 1whj s ALA 79 N -2.27 2.09 0.39 0.00 0.00 -1.26 -4.47 121.76 116.23 1whj s ALA 79 Ca 0.14 -0.19 -0.26 0.00 0.00 0.00 0.00 51.96 51.66 1whj s ALA 79 Cb 0.06 -3.12 -0.09 0.00 0.00 0.00 0.00 23.12 19.97 1whj s ALA 79 CO -0.05 -1.87 1.20 -1.25 0.00 0.00 0.00 175.76 173.79 1whj s PRO 80 N -5.11 4.11 -1.59 0.00 0.04 -1.26 -3.09 135.00 128.10 1whj s PRO 80 Ca 0.61 1.94 -0.02 0.00 0.04 0.00 0.00 61.00 63.57 1whj s PRO 80 Cb -0.15 -2.77 0.00 0.00 0.04 0.00 0.00 34.50 31.62 1whj s PRO 80 CO 0.55 -0.30 0.24 1.63 0.04 0.00 0.00 177.00 179.15 1whj n LYS 81 N 0.24 -2.84 0.00 4.56 5.02 -1.19 -4.83 118.16 119.12 1whj n LYS 81 Ca 0.03 0.91 0.00 0.00 -2.02 0.00 0.00 58.31 57.23 1whj n LYS 81 Cb 0.45 -5.56 0.00 0.00 -0.02 0.00 0.00 35.03 29.90 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 -4.20 0.00 -2.17 2.13 4.01 -1.14 -0.48 117.16 115.31 1whj n TYR 82 Ca -0.18 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.22 1whj n TYR 82 Cb 0.65 0.09 0.01 0.00 -0.31 0.00 0.00 39.34 39.77 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 -4.36 2.40 -0.07 2.72 0.00 -0.14 -2.89 107.32 104.97 1whj s GLY 83 Ca 0.00 0.63 -0.30 0.00 0.00 0.00 0.00 44.72 45.04 1whj s GLY 83 CO 0.00 0.97 0.68 -1.50 0.00 0.00 0.00 173.10 173.25 1whj s ILE 84 N -2.08 0.00 -0.15 0.90 2.07 -0.59 -1.17 121.20 120.18 1whj s ILE 84 Ca 0.68 -0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.91 1whj s ILE 84 Cb -0.20 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.37 1whj s ILE 84 CO 0.31 -0.00 -0.09 -0.36 -1.91 0.00 0.00 174.94 172.89 1whj s PHE 85 N -1.03 2.90 0.06 3.50 0.40 -1.26 -1.20 117.98 121.35 1whj s PHE 85 Ca -0.10 -0.55 0.03 0.00 -0.60 0.00 0.00 56.93 55.71 1whj s PHE 85 Cb -0.01 -1.91 -0.03 0.00 0.51 0.00 0.00 43.02 41.59 1whj s PHE 85 CO 0.09 -0.18 -0.09 0.00 0.70 0.00 0.00 175.22 175.74 1whj s ALA 86 N 0.45 0.80 -0.10 5.36 0.00 -1.13 -4.94 121.76 122.20 1whj s ALA 86 Ca -0.07 -0.92 -0.31 0.00 0.00 0.00 0.00 51.96 50.66 1whj s ALA 86 Cb -0.15 0.02 -0.09 0.00 0.00 0.00 0.00 23.12 22.90 1whj s ALA 86 CO 0.04 -0.00 2.04 -2.30 0.00 0.00 0.00 175.76 175.53 1whj n PRO 87 N 1.17 2.29 -0.26 0.00 -0.02 -1.26 -1.68 135.00 135.24 1whj n PRO 87 Ca -0.21 0.78 0.07 0.00 -2.02 0.00 0.00 63.50 62.12 1whj n PRO 87 Cb 0.55 -2.93 0.20 0.00 -0.02 0.00 0.00 33.50 31.30 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 11.64 0.04 -2.22 2.45 5.85 -1.66 1.59 115.31 132.99 1whj h LEU 88 Ca -0.45 0.15 0.05 0.00 0.84 0.00 0.00 57.88 58.47 1whj h LEU 88 Cb 1.26 0.20 -0.01 0.00 0.37 0.00 0.00 40.66 42.48 1whj h LEU 88 CO 0.95 -0.04 0.23 0.28 -0.34 0.00 0.00 178.44 179.52 1whj h SER 89 N 0.28 0.00 0.42 1.25 0.02 -1.89 0.64 113.55 114.27 1whj h SER 89 Ca 0.44 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.39 1whj h SER 89 Cb 0.77 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.31 1whj h SER 89 CO -0.53 0.00 -0.96 0.29 -1.14 0.00 0.00 176.83 174.50 1whj n LYS 90 N -3.64 0.24 -3.62 3.45 5.02 0.52 -4.89 118.16 115.23 1whj n LYS 90 Ca 0.02 -0.00 -0.37 0.00 -2.02 0.00 0.00 58.31 55.93 1whj n LYS 90 Cb 0.35 -1.58 -0.06 0.00 -0.02 0.00 0.00 35.03 33.72 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 -3.16 5.22 0.35 -0.18 1.01 0.22 -0.19 121.20 124.47 1whj s ILE 91 Ca 0.05 0.60 0.08 0.00 0.00 0.00 0.00 60.65 61.37 1whj s ILE 91 Cb 0.15 -3.60 -0.03 0.00 0.01 0.00 0.00 42.46 38.99 1whj s ILE 91 CO 0.79 0.56 0.28 -1.20 0.00 0.00 0.00 174.94 175.37 1whj n SER 92 N 2.16 -0.56 -4.79 3.58 7.64 -0.75 -4.88 113.62 116.02 1whj n SER 92 Ca -0.15 -3.24 -0.36 0.00 1.01 0.00 0.00 58.87 56.12 1whj n SER 92 Cb 0.53 1.66 -0.05 0.00 -1.01 0.00 0.00 64.21 65.34 1whj n SER 92 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1whj s LYS 93 N -3.41 4.21 0.23 1.43 2.36 -1.26 -0.02 119.74 123.28 1whj s LYS 93 Ca 0.39 1.39 -0.30 0.00 -2.55 0.00 0.00 55.97 54.91 1whj s LYS 93 Cb 0.02 -2.47 -0.09 0.00 -1.05 0.00 0.00 37.83 34.24 1whj s LYS 93 CO 0.28 -0.08 1.13 -1.17 1.55 0.00 0.00 175.35 177.05 1whj s LEU 94 N -2.73 4.51 -0.89 5.43 2.96 -0.73 -4.66 118.68 122.58 1whj s LEU 94 Ca 0.58 2.22 -0.22 0.00 -0.22 0.00 0.00 54.13 56.49 1whj s LEU 94 Cb -0.19 -3.62 0.07 0.00 0.50 0.00 0.00 46.19 42.96 1whj s LEU 94 CO 0.23 -0.22 1.24 -0.75 -1.32 0.00 0.00 176.35 175.54 1whj s LYS 95 N -0.90 3.45 -0.27 1.98 2.36 -1.26 -4.76 119.74 120.34 1whj s LYS 95 Ca 0.48 -1.12 -0.08 0.00 -2.55 0.00 0.00 55.97 52.69 1whj s LYS 95 Cb -0.32 -4.85 -0.13 0.00 -1.05 0.00 0.00 37.83 31.48 1whj s LYS 95 CO 0.39 -2.00 -0.30 -0.25 1.55 0.00 0.00 175.35 174.73 1whj n ASP 96 N 8.07 1.95 -3.46 1.43 8.00 -1.26 -5.07 116.55 126.20 1whj n ASP 96 Ca 0.19 0.16 -0.10 0.00 0.71 0.00 0.00 54.79 55.75 1whj n ASP 96 Cb 0.49 -0.65 -0.02 0.00 -0.02 0.00 0.00 41.12 40.92 1whj n ASP 96 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1whj s SER 97 N -7.08 -0.47 0.00 -2.24 1.04 -1.26 -5.11 113.70 98.57 1whj s SER 97 Ca -0.37 -0.00 0.00 0.00 0.48 0.00 0.00 55.95 56.06 1whj s SER 97 Cb 0.12 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.74 1whj s SER 97 CO 0.52 -0.80 0.00 0.61 0.98 0.00 0.00 173.24 174.55 1whj n GLY 98 N -0.31 -1.87 0.19 7.32 0.00 -1.26 -5.03 105.19 104.23 1whj n GLY 98 Ca -0.13 0.87 0.05 0.00 0.00 0.00 0.00 46.02 46.80 1whj n GLY 98 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whj h PRO 99 N 0.00 0.00 -4.48 1.61 0.13 -2.07 -3.35 132.00 123.84 1whj h PRO 99 Ca 0.00 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 64.42 1whj h PRO 99 Cb 0.00 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 31.04 1whj h PRO 99 CO 0.00 0.35 2.47 -1.13 -0.23 0.00 0.00 178.00 179.47 1whj n SER 100 N -3.85 4.55 -3.83 1.44 3.41 -1.26 -4.94 113.62 109.14 1whj n SER 100 Ca -0.01 -2.93 -0.12 0.00 -0.26 0.00 0.00 58.87 55.54 1whj n SER 100 Cb 0.42 -1.64 0.04 0.00 -0.26 0.00 0.00 64.21 62.78 1whj n SER 100 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1whj n SER 101 N 6.21 1.33 0.00 4.04 7.64 -1.26 -5.28 113.62 126.30 1whj n SER 101 Ca 0.47 -1.97 0.00 0.00 1.01 0.00 0.00 58.87 58.39 1whj n SER 101 Cb 0.41 -0.26 0.00 0.00 -1.01 0.00 0.00 64.21 63.35 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64