#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 -1.24 0.31 1.61 0.15 -1.26 -5.17 113.70 108.10 1whj s SER 2 Ca 0.00 1.00 0.03 0.00 0.70 0.00 0.00 55.95 57.68 1whj s SER 2 Cb 0.00 2.14 -0.02 0.00 -1.71 0.00 0.00 66.02 66.43 1whj s SER 2 CO 0.00 -0.25 0.32 -0.94 1.20 0.00 0.00 173.24 173.56 1whj s SER 3 N 2.85 1.19 0.00 5.45 1.04 -1.26 -5.12 113.70 117.86 1whj s SER 3 Ca 0.14 -1.61 0.00 0.00 0.48 0.00 0.00 55.95 54.97 1whj s SER 3 Cb -0.14 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.54 1whj s SER 3 CO -0.20 -1.10 0.00 0.61 0.98 0.00 0.00 173.24 173.53 1whj n GLY 4 N -0.55 -1.85 3.20 7.32 0.00 -1.26 -5.16 105.19 106.90 1whj n GLY 4 Ca 0.05 0.73 -0.21 0.00 0.00 0.00 0.00 46.02 46.59 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 2.00 2.01 0.03 1.61 1.04 -1.26 -5.05 113.70 114.09 1whj s SER 5 Ca 0.00 -0.56 -0.01 0.00 0.48 0.00 0.00 55.95 55.85 1whj s SER 5 Cb 0.00 -0.12 -0.27 0.00 0.10 0.00 0.00 66.02 65.74 1whj s SER 5 CO 0.00 0.03 0.95 0.28 0.98 0.00 0.00 173.24 175.48 1whj h SER 6 N 4.55 0.33 0.00 7.02 0.02 -2.06 -3.48 113.55 119.93 1whj h SER 6 Ca -0.41 -0.43 0.00 0.00 -0.84 0.00 0.00 61.79 60.11 1whj h SER 6 Cb 1.18 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.61 1whj h SER 6 CO 0.42 1.35 0.00 0.61 -1.14 0.00 0.00 176.83 178.07 1whj n GLY 7 N 1.60 1.04 2.67 -3.77 0.00 -1.26 -5.12 105.19 100.36 1whj n GLY 7 Ca -0.13 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.67 1whj n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1whj s LEU 8 N 0.00 0.09 0.05 0.99 1.02 -1.26 -5.03 118.68 114.54 1whj s LEU 8 Ca 0.00 -0.78 -0.20 0.00 0.02 0.00 0.00 54.13 53.16 1whj s LEU 8 Cb 0.00 0.14 -0.12 0.00 0.02 0.00 0.00 46.19 46.22 1whj s LEU 8 CO 0.00 -0.39 1.43 1.55 0.02 0.00 0.00 176.35 178.96 1whj h PRO 9 N 8.34 0.34 -1.60 1.29 0.13 -2.05 -3.48 132.00 134.96 1whj h PRO 9 Ca -0.16 -0.14 0.25 0.00 -0.87 0.00 0.00 66.00 65.08 1whj h PRO 9 Cb 1.08 -0.02 -0.16 0.00 0.13 0.00 0.00 31.00 32.03 1whj h PRO 9 CO 0.35 0.63 0.76 1.21 -0.23 0.00 0.00 178.00 180.72 1whj s ASN 10 N -5.96 -0.14 0.00 1.44 3.04 -1.26 -5.07 114.94 106.99 1whj s ASN 10 Ca -0.14 -0.05 0.00 0.00 0.04 0.00 0.00 52.86 52.71 1whj s ASN 10 Cb 0.06 0.19 0.00 0.00 -1.54 0.00 0.00 41.25 39.96 1whj s ASN 10 CO 0.74 -0.32 0.00 -1.54 -3.04 0.00 0.00 177.10 172.93 1whj n SER 11 N -0.22 0.00 -3.15 -4.21 3.41 -1.26 -5.11 113.62 103.08 1whj n SER 11 Ca -0.03 0.00 0.05 0.00 -0.26 0.00 0.00 58.87 58.63 1whj n SER 11 Cb 0.60 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 64.54 1whj n SER 11 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1whj s ASP 12 N -1.02 -0.69 0.35 4.04 1.11 -1.26 -5.06 116.67 114.14 1whj s ASP 12 Ca 0.00 0.32 0.00 0.00 0.18 0.00 0.00 52.55 53.05 1whj s ASP 12 Cb 0.00 1.53 0.00 0.00 1.07 0.00 0.00 42.92 45.52 1whj s ASP 12 CO 0.00 -0.13 0.00 1.57 1.18 0.00 0.00 175.17 177.79 1whj n HIS 13 N 5.39 -3.98 -3.48 4.23 -0.00 -1.26 -5.04 115.22 111.08 1whj n HIS 13 Ca -0.02 1.16 -0.43 0.00 0.46 0.00 0.00 57.72 58.90 1whj n HIS 13 Cb 0.54 2.95 -0.05 0.00 -0.12 0.00 0.00 29.99 33.31 1whj n HIS 13 CO 0.00 0.00 0.00 0.95 0.46 0.00 0.00 176.34 177.75 1whj s THR 14 N -2.00 4.94 -0.79 3.57 -4.23 -1.26 -4.82 115.64 111.06 1whj s THR 14 Ca 0.00 -2.79 0.02 0.00 -1.18 0.00 0.00 61.69 57.74 1whj s THR 14 Cb 0.00 -4.09 0.21 0.00 1.34 0.00 0.00 72.50 69.96 1whj s THR 14 CO 0.00 -0.99 0.69 0.35 -0.54 0.00 0.00 174.62 174.13 1whj n THR 15 N 3.61 2.46 -0.04 3.99 -2.24 -1.26 -4.77 114.28 116.03 1whj n THR 15 Ca 0.13 -5.07 -0.05 0.00 -2.27 0.00 0.00 64.05 56.79 1whj n THR 15 Cb 0.43 -2.24 -0.05 0.00 -2.10 0.00 0.00 70.33 66.37 1whj n THR 15 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1whj n SER 16 N 1.87 3.28 0.17 3.42 3.41 -1.26 -3.92 113.62 120.59 1whj n SER 16 Ca 0.23 -0.02 0.03 0.00 -0.26 0.00 0.00 58.87 58.84 1whj n SER 16 Cb 0.37 0.27 0.38 0.00 -0.26 0.00 0.00 64.21 64.97 1whj n SER 16 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 1whj h ARG 17 N 0.00 0.08 0.12 4.33 -0.00 -1.98 -0.39 114.38 116.54 1whj h ARG 17 Ca -0.20 -0.02 -0.36 0.00 -0.50 0.00 0.00 59.98 58.90 1whj h ARG 17 Cb 1.37 -0.01 -0.02 0.00 0.00 0.00 0.00 29.97 31.32 1whj h ARG 17 CO -0.01 0.36 -1.99 0.00 0.00 0.00 0.00 179.97 178.33 1whj n ALA 18 N -2.48 0.90 -0.12 0.04 0.00 -1.26 -3.73 120.51 113.86 1whj n ALA 18 Ca -0.02 -0.59 -0.10 0.00 0.00 0.00 0.00 53.44 52.73 1whj n ALA 18 Cb 0.35 -0.69 -0.02 0.00 0.00 0.00 0.00 19.45 19.09 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 0.07 0.54 -0.17 0.00 2.86 -1.66 -1.38 114.93 115.20 1whj h MET 19 Ca -0.42 -0.12 -0.01 0.00 -2.06 0.00 0.00 59.70 57.10 1whj h MET 19 Cb 2.04 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 33.61 1whj h MET 19 CO 0.09 0.57 0.08 -0.07 1.06 0.00 0.00 176.91 178.64 1whj h LEU 20 N 0.41 0.20 -0.19 1.22 3.38 -1.25 -1.14 115.31 117.94 1whj h LEU 20 Ca 0.11 -0.01 -0.22 0.00 0.09 0.00 0.00 57.88 57.86 1whj h LEU 20 Cb 0.25 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.95 1whj h LEU 20 CO -0.00 0.17 -0.94 0.71 0.09 0.00 0.00 178.44 178.47 1whj h THR 21 N 0.23 1.46 -0.09 0.22 1.35 -1.55 0.23 112.91 114.76 1whj h THR 21 Ca 0.06 -2.61 -0.03 0.00 -0.55 0.00 0.00 66.41 63.28 1whj h THR 21 Cb 0.03 2.50 -0.00 0.00 -1.73 0.00 0.00 68.15 68.95 1whj h THR 21 CO -0.01 0.77 -0.07 -1.28 -0.25 0.00 0.00 175.52 174.67 1whj h SER 22 N 0.15 0.22 0.12 5.36 0.87 -0.42 -3.30 113.55 116.56 1whj h SER 22 Ca -0.07 -0.47 -0.27 0.00 -1.23 0.00 0.00 61.79 59.76 1whj h SER 22 Cb 1.58 -0.06 0.03 0.00 -0.44 0.00 0.00 62.40 63.51 1whj h SER 22 CO 0.15 0.64 -1.13 -0.07 -0.53 0.00 0.00 176.83 175.89 1whj h LEU 23 N -0.20 0.79 -0.95 2.23 3.38 -1.33 -3.49 115.31 115.74 1whj h LEU 23 Ca 0.02 -0.84 0.00 0.00 0.09 0.00 0.00 57.88 57.15 1whj h LEU 23 Cb 0.57 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1whj h LEU 23 CO 0.02 1.55 0.00 0.61 0.09 0.00 0.00 178.44 180.71 1whj n GLY 24 N 1.41 0.51 3.47 0.83 0.00 0.75 -4.91 105.19 107.25 1whj n GLY 24 Ca -0.14 -0.25 -0.22 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.95 2.11 0.18 0.99 1.43 -0.97 -4.98 118.68 116.49 1whj s LEU 25 Ca 0.00 -1.45 -0.18 0.00 -1.03 0.00 0.00 54.13 51.47 1whj s LEU 25 Cb 0.00 -0.31 0.03 0.00 0.03 0.00 0.00 46.19 45.94 1whj s LEU 25 CO 0.00 -0.69 0.51 -0.54 0.23 0.00 0.00 176.35 175.86 1whj s LYS 26 N -3.86 1.32 -0.15 1.70 1.02 -1.26 -4.79 119.74 113.71 1whj s LYS 26 Ca 0.33 -0.79 -0.29 0.00 0.02 0.00 0.00 55.97 55.24 1whj s LYS 26 Cb 0.07 0.52 -0.03 0.00 -0.52 0.00 0.00 37.83 37.87 1whj s LYS 26 CO 0.15 -0.55 1.47 -0.51 -0.92 0.00 0.00 175.35 174.99 1whj s LEU 27 N -2.84 4.14 0.00 3.17 1.43 -1.26 -3.33 118.68 119.98 1whj s LEU 27 Ca 0.07 1.81 0.00 0.00 -1.03 0.00 0.00 54.13 54.98 1whj s LEU 27 Cb -0.01 -3.54 0.00 0.00 0.03 0.00 0.00 46.19 42.68 1whj s LEU 27 CO -0.06 -0.95 0.00 0.61 0.23 0.00 0.00 176.35 176.18 1whj n GLY 28 N 4.07 1.93 3.25 -3.19 0.00 -0.25 -5.01 105.19 106.00 1whj n GLY 28 Ca 0.16 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.04 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 1.39 0.08 1.61 1.01 -1.21 -4.98 116.67 112.56 1whj s ASP 29 Ca 0.00 -1.15 -0.30 0.00 0.71 0.00 0.00 52.55 51.81 1whj s ASP 29 Cb 0.00 0.08 -0.05 0.00 1.01 0.00 0.00 42.92 43.96 1whj s ASP 29 CO 0.00 -0.52 1.11 -0.13 0.21 0.00 0.00 175.17 175.84 1whj s ARG 30 N -3.88 4.52 0.42 8.23 1.81 -1.26 -0.67 118.95 128.12 1whj s ARG 30 Ca 0.23 1.66 0.04 0.00 -1.72 0.00 0.00 55.73 55.94 1whj s ARG 30 Cb 0.05 -3.36 -0.02 0.00 -0.45 0.00 0.00 34.95 31.18 1whj s ARG 30 CO 0.04 -0.10 0.15 0.14 -0.68 0.00 0.00 175.30 174.84 1whj s VAL 31 N 0.68 0.51 -0.08 3.52 -7.23 0.42 -3.55 120.40 114.67 1whj s VAL 31 Ca 0.54 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.68 1whj s VAL 31 Cb -0.27 -2.29 0.04 0.00 0.56 0.00 0.00 36.38 34.42 1whj s VAL 31 CO 0.30 0.00 0.16 0.54 -0.31 0.00 0.00 175.10 175.79 1whj s VAL 32 N -3.18 -0.18 -0.42 1.32 0.11 0.97 -2.26 120.40 116.77 1whj s VAL 32 Ca 0.22 0.28 -0.29 0.00 -2.93 0.00 0.00 61.98 59.26 1whj s VAL 32 Cb 0.02 -0.28 0.02 0.00 -1.53 0.00 0.00 36.38 34.61 1whj s VAL 32 CO 0.15 0.12 1.10 -0.63 -3.33 0.00 0.00 175.10 172.51 1whj s ILE 33 N 1.82 4.33 -1.69 7.04 1.01 0.39 -1.36 121.20 132.75 1whj s ILE 33 Ca -0.02 1.38 0.00 0.00 0.00 0.00 0.00 60.65 62.01 1whj s ILE 33 Cb -0.12 -4.52 0.00 0.00 0.01 0.00 0.00 42.46 37.83 1whj s ILE 33 CO -0.06 -0.80 0.00 0.00 0.00 0.00 0.00 174.94 174.08 1whj n ALA 34 N 7.44 -0.64 -2.24 9.38 0.00 0.19 -1.41 120.51 133.24 1whj n ALA 34 Ca 0.12 0.16 -0.19 0.00 0.00 0.00 0.00 53.44 53.52 1whj n ALA 34 Cb 0.48 -2.10 -0.02 0.00 0.00 0.00 0.00 19.45 17.81 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 -0.97 -0.04 1.11 0.00 0.00 -1.24 -4.81 105.19 99.25 1whj n GLY 35 Ca -0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.84 0.00 -2.42 1.61 6.02 -0.50 -5.08 117.38 114.17 1whj n GLN 36 Ca -0.22 0.00 -0.38 0.00 -0.01 0.00 0.00 57.00 56.39 1whj n GLN 36 Cb 0.67 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.89 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 -0.81 4.24 0.05 -1.09 1.02 -1.05 -4.84 119.74 117.25 1whj s LYS 37 Ca 0.00 1.72 0.05 0.00 0.02 0.00 0.00 55.97 57.76 1whj s LYS 37 Cb 0.00 -2.76 -0.04 0.00 -0.52 0.00 0.00 37.83 34.51 1whj s LYS 37 CO 0.00 -0.13 -0.07 0.08 -0.92 0.00 0.00 175.35 174.31 1whj s VAL 38 N -1.43 3.57 0.01 3.17 1.01 -1.26 -0.47 120.40 125.00 1whj s VAL 38 Ca 0.54 -0.99 -0.13 0.00 0.00 0.00 0.00 61.98 61.40 1whj s VAL 38 Cb -0.28 -2.62 0.04 0.00 0.00 0.00 0.00 36.38 33.53 1whj s VAL 38 CO 0.36 0.25 0.59 0.61 0.00 0.00 0.00 175.10 176.91 1whj n GLY 39 N 1.11 0.53 3.23 4.51 0.00 -0.96 -4.56 105.19 109.06 1whj n GLY 39 Ca -0.14 -0.95 -0.35 0.00 0.00 0.00 0.00 46.02 44.58 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 -2.13 3.22 0.12 2.61 2.01 -1.16 -0.44 115.64 119.88 1whj s THR 40 Ca 0.14 -1.02 -0.31 0.00 0.31 0.00 0.00 61.69 60.81 1whj s THR 40 Cb -0.01 -2.69 -0.10 0.00 0.01 0.00 0.00 72.50 69.71 1whj s THR 40 CO 0.00 0.09 1.77 -0.22 -0.69 0.00 0.00 174.62 175.57 1whj s LEU 41 N 1.36 4.39 -0.04 4.42 2.96 0.15 -2.08 118.68 129.84 1whj s LEU 41 Ca -0.00 2.72 0.00 0.00 -0.22 0.00 0.00 54.13 56.62 1whj s LEU 41 Cb -0.18 -3.57 -0.03 0.00 0.50 0.00 0.00 46.19 42.92 1whj s LEU 41 CO -0.02 -0.97 -0.03 0.54 -1.32 0.00 0.00 176.35 174.55 1whj n ARG 42 N 5.41 0.13 -4.27 1.98 5.12 0.83 -1.09 116.66 124.77 1whj n ARG 42 Ca 0.17 0.02 -0.18 0.00 -1.93 0.00 0.00 57.85 55.93 1whj n ARG 42 Cb 0.38 -1.08 -0.11 0.00 -1.16 0.00 0.00 32.46 30.49 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 -2.08 1.49 -0.29 -1.55 2.19 -0.75 -4.71 117.98 112.28 1whj s PHE 43 Ca -0.05 -0.57 -0.12 0.00 0.33 0.00 0.00 56.93 56.52 1whj s PHE 43 Cb 0.01 -0.76 0.12 0.00 -1.31 0.00 0.00 43.02 41.08 1whj s PHE 43 CO 0.09 0.19 0.66 0.00 1.83 0.00 0.00 175.22 178.00 1whj n GLY 45 N 5.16 -0.28 3.88 0.00 0.00 -0.75 -4.97 105.19 108.23 1whj n GLY 45 Ca -0.14 -1.03 -0.30 0.00 0.00 0.00 0.00 46.02 44.55 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 -3.62 4.87 0.44 2.61 -4.23 -1.26 -0.25 115.64 114.19 1whj s THR 46 Ca 0.00 0.44 0.04 0.00 -1.18 0.00 0.00 61.69 60.99 1whj s THR 46 Cb 0.00 -3.72 0.04 0.00 1.34 0.00 0.00 72.50 70.16 1whj s THR 46 CO 0.00 -0.42 0.36 0.35 -0.54 0.00 0.00 174.62 174.37 1whj n THR 47 N -1.08 0.00 -2.04 3.99 -2.24 -1.20 -4.90 114.28 106.81 1whj n THR 47 Ca 0.01 -1.73 -0.09 0.00 -2.27 0.00 0.00 64.05 59.97 1whj n THR 47 Cb 0.54 -0.17 0.08 0.00 -2.10 0.00 0.00 70.33 68.68 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 -1.58 2.43 0.00 -0.78 1.02 -1.26 -4.48 120.64 115.99 1whj n GLU 48 Ca -0.00 -3.63 0.00 0.00 -0.02 0.00 0.00 57.16 53.51 1whj n GLU 48 Cb 0.50 -1.79 0.00 0.00 -0.02 0.00 0.00 31.44 30.13 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 -0.72 -1.62 0.05 -0.32 -1.74 -1.26 -4.94 117.46 106.91 1whj n PHE 49 Ca 0.28 0.00 -0.05 0.00 -0.56 0.00 0.00 57.45 57.12 1whj n PHE 49 Cb 0.88 0.32 -0.10 0.00 1.52 0.00 0.00 39.48 42.10 1whj n PHE 49 CO 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 176.76 176.20 1whj h ALA 50 N 0.00 0.55 -4.82 1.98 0.00 -2.01 -3.49 119.26 111.46 1whj h ALA 50 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 54.91 53.94 1whj h ALA 50 Cb 0.00 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1whj h ALA 50 CO 0.00 1.20 -0.84 0.43 0.00 0.00 0.00 179.25 180.04 1whj n SER 51 N -3.20 -7.15 0.00 0.00 7.64 -1.26 -5.04 113.62 104.60 1whj n SER 51 Ca -0.05 1.21 0.00 0.00 1.01 0.00 0.00 58.87 61.04 1whj n SER 51 Cb 0.92 -4.71 0.00 0.00 -1.01 0.00 0.00 64.21 59.42 1whj n SER 51 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 52 N 0.58 -2.36 3.56 0.23 0.00 -1.26 -4.99 105.19 100.95 1whj n GLY 52 Ca 0.00 -1.41 -0.42 0.00 0.00 0.00 0.00 46.02 44.20 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 -1.88 3.37 0.55 1.61 2.00 -1.26 -3.23 119.66 120.82 1whj s GLN 53 Ca 0.00 0.01 0.03 0.00 -2.00 0.00 0.00 55.36 53.40 1whj s GLN 53 Cb 0.00 -4.08 0.03 0.00 0.80 0.00 0.00 33.01 29.75 1whj s GLN 53 CO 0.00 -1.85 0.23 -1.58 -0.50 0.00 0.00 175.29 171.60 1whj s TRP 54 N 5.16 1.58 -0.17 1.67 0.52 0.65 0.11 118.94 128.46 1whj s TRP 54 Ca 0.39 -0.94 -0.12 0.00 0.02 0.00 0.00 56.10 55.45 1whj s TRP 54 Cb -0.08 -1.75 0.05 0.00 -1.15 0.00 0.00 33.47 30.54 1whj s TRP 54 CO 0.21 -0.22 0.43 0.00 0.02 0.00 0.00 176.95 177.39 1whj s ALA 55 N -2.86 -1.09 -0.74 0.98 0.00 0.62 -1.80 121.76 116.87 1whj s ALA 55 Ca 0.18 1.45 -0.19 0.00 0.00 0.00 0.00 51.96 53.40 1whj s ALA 55 Cb -0.01 -0.86 0.12 0.00 0.00 0.00 0.00 23.12 22.36 1whj s ALA 55 CO 0.11 -0.25 0.89 0.20 0.00 0.00 0.00 175.76 176.72 1whj s GLY 56 N 0.95 1.87 0.03 0.00 0.00 0.26 -2.23 107.32 108.21 1whj s GLY 56 Ca -0.06 -2.47 0.00 0.00 0.00 0.00 0.00 44.72 42.19 1whj s GLY 56 CO -0.08 1.76 0.12 -0.42 0.00 0.00 0.00 173.10 174.48 1whj s ILE 57 N 2.60 4.90 -0.35 0.90 1.01 -0.84 -0.12 121.20 129.31 1whj s ILE 57 Ca 0.21 -0.48 -0.03 0.00 0.00 0.00 0.00 60.65 60.35 1whj s ILE 57 Cb -0.15 -3.32 0.07 0.00 0.01 0.00 0.00 42.46 39.08 1whj s ILE 57 CO -0.00 0.24 0.09 -0.70 0.00 0.00 0.00 174.94 174.57 1whj s GLU 58 N -2.12 2.28 0.18 2.79 -6.30 -0.88 -1.63 118.70 113.01 1whj s GLU 58 Ca 0.28 -1.47 -0.31 0.00 -2.50 0.00 0.00 54.97 50.97 1whj s GLU 58 Cb -0.12 -3.37 -0.09 0.00 0.00 0.00 0.00 34.13 30.55 1whj s GLU 58 CO 0.20 -0.80 1.39 -0.51 0.02 0.00 0.00 175.26 175.56 1whj s LEU 59 N 1.22 4.39 0.44 2.70 1.43 -0.92 -2.97 118.68 124.97 1whj s LEU 59 Ca 0.01 2.46 0.11 0.00 -1.03 0.00 0.00 54.13 55.68 1whj s LEU 59 Cb -0.21 -3.60 0.96 0.00 0.03 0.00 0.00 46.19 43.37 1whj s LEU 59 CO -0.02 -0.64 2.02 0.44 0.23 0.00 0.00 176.35 178.38 1whj h ASP 60 N 5.94 0.18 -2.71 2.29 3.32 -1.89 -3.43 116.42 120.12 1whj h ASP 60 Ca -0.44 -0.02 -0.58 0.00 0.02 0.00 0.00 57.03 56.02 1whj h ASP 60 Cb 1.21 -0.05 -0.08 0.00 0.22 0.00 0.00 39.33 40.64 1whj h ASP 60 CO 0.82 0.24 -0.58 -1.61 -1.72 0.00 0.00 179.24 176.39 1whj s GLU 61 N -4.96 2.79 -0.62 3.56 2.02 -1.26 -5.04 118.70 115.19 1whj s GLU 61 Ca -0.06 -0.94 -0.26 0.00 0.02 0.00 0.00 54.97 53.73 1whj s GLU 61 Cb 0.16 -2.57 -0.04 0.00 0.10 0.00 0.00 34.13 31.78 1whj s GLU 61 CO 0.71 0.47 2.04 -1.25 0.02 0.00 0.00 175.26 177.26 1whj s PRO 62 N -3.11 2.42 -0.02 0.39 0.04 -1.26 -4.55 135.00 128.91 1whj s PRO 62 Ca 0.30 0.73 0.01 0.00 0.04 0.00 0.00 61.00 62.08 1whj s PRO 62 Cb -0.10 -4.53 0.02 0.00 0.04 0.00 0.00 34.50 29.93 1whj s PRO 62 CO 0.22 -3.03 0.92 0.39 0.04 0.00 0.00 177.00 175.54 1whj n GLU 63 N 9.09 0.06 -2.96 4.56 1.02 -0.89 -5.00 120.64 126.52 1whj n GLU 63 Ca 0.28 -0.90 -0.19 0.00 -0.02 0.00 0.00 57.16 56.33 1whj n GLU 63 Cb 0.52 0.49 0.04 0.00 -0.02 0.00 0.00 31.44 32.47 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 -0.07 2.25 1.42 0.62 0.00 -0.76 -4.91 105.19 103.74 1whj n GLY 64 Ca -0.25 -2.24 0.04 0.00 0.00 0.00 0.00 46.02 43.58 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 -1.91 0.22 -3.60 1.61 4.76 -1.04 -4.48 118.16 113.72 1whj n LYS 65 Ca 0.08 -2.18 -0.11 0.00 -2.87 0.00 0.00 58.31 53.24 1whj n LYS 65 Cb 0.52 -0.22 -0.04 0.00 -1.84 0.00 0.00 35.03 33.45 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 -2.17 -0.30 -0.31 4.39 -0.87 -0.65 -4.99 114.94 110.05 1whj s ASN 66 Ca 0.34 -0.27 0.08 0.00 -1.57 0.00 0.00 52.86 51.44 1whj s ASN 66 Cb 0.39 0.50 0.50 0.00 -0.02 0.00 0.00 41.25 42.62 1whj s ASN 66 CO -0.16 -0.89 1.47 -0.46 -2.57 0.00 0.00 177.10 174.49 1whj n ASN 67 N -0.26 2.72 0.00 -1.22 0.23 -1.26 -3.15 115.26 112.32 1whj n ASN 67 Ca -0.16 -3.80 0.00 0.00 -0.53 0.00 0.00 54.58 50.09 1whj n ASN 67 Cb 0.64 -0.63 0.00 0.00 -2.08 0.00 0.00 39.78 37.71 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 3.05 3.31 4.83 0.00 -1.26 -4.47 105.19 109.55 1whj n GLY 68 Ca 0.35 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.18 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 0.74 2.41 -0.24 1.61 1.04 -1.26 -2.53 113.70 115.47 1whj s SER 69 Ca 0.00 -0.94 -0.01 0.00 0.48 0.00 0.00 55.95 55.48 1whj s SER 69 Cb 0.00 -0.12 0.07 0.00 0.10 0.00 0.00 66.02 66.08 1whj s SER 69 CO 0.00 -0.15 0.03 -0.69 0.98 0.00 0.00 173.24 173.41 1whj s VAL 70 N -2.61 0.88 0.00 5.02 1.01 -0.78 -4.95 120.40 118.98 1whj s VAL 70 Ca 0.17 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.19 1whj s VAL 70 Cb -0.03 -1.41 0.00 0.00 0.00 0.00 0.00 36.38 34.95 1whj s VAL 70 CO 0.05 -0.32 0.00 0.61 0.00 0.00 0.00 175.10 175.45 1whj n GLY 71 N 4.90 2.31 1.55 4.51 0.00 -1.26 -3.12 105.19 114.07 1whj n GLY 71 Ca -0.08 -0.41 -0.11 0.00 0.00 0.00 0.00 46.02 45.42 1whj n GLY 71 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1whj n ARG 72 N 12.30 1.98 -4.02 1.61 1.85 -1.26 -4.96 116.66 124.16 1whj n ARG 72 Ca 0.00 -3.14 -0.12 0.00 -1.00 0.00 0.00 57.85 53.59 1whj n ARG 72 Cb 0.00 -1.95 -0.13 0.00 -1.05 0.00 0.00 32.46 29.34 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 177.63 177.70 1whj s VAL 73 N -3.29 0.27 0.07 8.89 1.01 -1.18 -5.16 120.40 121.01 1whj s VAL 73 Ca 0.49 -0.60 0.05 0.00 0.00 0.00 0.00 61.98 61.92 1whj s VAL 73 Cb 0.43 -0.32 -0.04 0.00 0.00 0.00 0.00 36.38 36.46 1whj s VAL 73 CO 0.03 -0.22 -0.03 -1.58 0.00 0.00 0.00 175.10 173.30 1whj s GLN 74 N -0.87 2.48 0.15 2.72 -0.44 -1.26 -1.87 119.66 120.57 1whj s GLN 74 Ca -0.07 -0.83 0.00 0.00 -2.50 0.00 0.00 55.36 51.96 1whj s GLN 74 Cb -0.06 -2.50 0.00 0.00 -1.64 0.00 0.00 33.01 28.81 1whj s GLN 74 CO -0.00 0.55 0.00 0.66 0.50 0.00 0.00 175.29 177.00 1whj n TYR 75 N 0.85 -0.86 -3.93 1.67 4.02 -1.19 -4.99 117.16 112.73 1whj n TYR 75 Ca -0.12 0.15 -0.09 0.00 -0.01 0.00 0.00 57.90 57.83 1whj n TYR 75 Cb 0.52 0.23 -0.07 0.00 -0.02 0.00 0.00 39.34 40.00 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 -1.81 0.32 0.02 -0.72 -0.71 -1.05 -4.93 117.98 109.09 1whj s PHE 76 Ca 0.00 -0.72 -0.15 0.00 -1.04 0.00 0.00 56.93 55.02 1whj s PHE 76 Cb 0.00 -0.10 -0.06 0.00 -1.21 0.00 0.00 43.02 41.66 1whj s PHE 76 CO 0.00 -0.61 0.44 0.15 -1.34 0.00 0.00 175.22 173.85 1whj s LYS 77 N -3.92 3.96 0.13 1.99 3.01 -1.26 -4.27 119.74 119.37 1whj s LYS 77 Ca 0.12 0.47 -0.24 0.00 -1.01 0.00 0.00 55.97 55.30 1whj s LYS 77 Cb 0.04 -3.22 0.08 0.00 -1.01 0.00 0.00 37.83 33.73 1whj s LYS 77 CO -0.05 0.68 1.11 0.00 0.51 0.00 0.00 175.35 177.60 1whj s ALA 79 N -2.08 3.64 0.33 0.00 0.00 -1.26 -4.63 121.76 117.76 1whj s ALA 79 Ca 0.25 -0.84 -0.29 0.00 0.00 0.00 0.00 51.96 51.07 1whj s ALA 79 Cb -0.02 -2.22 -0.11 0.00 0.00 0.00 0.00 23.12 20.77 1whj s ALA 79 CO 0.04 -0.16 1.45 -2.14 0.00 0.00 0.00 175.76 174.95 1whj s PRO 80 N -4.46 4.20 -1.46 0.00 0.02 -1.26 -2.68 135.00 129.35 1whj s PRO 80 Ca 0.43 2.45 -0.07 0.00 0.02 0.00 0.00 61.00 63.83 1whj s PRO 80 Cb -0.10 -3.02 0.01 0.00 0.02 0.00 0.00 34.50 31.41 1whj s PRO 80 CO 0.38 -0.45 0.91 1.63 -0.33 0.00 0.00 177.00 179.15 1whj n LYS 81 N 1.08 -6.50 0.00 5.54 4.01 -1.19 -4.84 118.16 116.27 1whj n LYS 81 Ca 0.03 0.87 0.00 0.00 -0.51 0.00 0.00 58.31 58.69 1whj n LYS 81 Cb 0.40 -5.83 0.00 0.00 -0.51 0.00 0.00 35.03 29.08 1whj n LYS 81 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1whj n TYR 82 N -4.78 0.00 -2.88 2.13 4.01 -1.09 -1.83 117.16 112.72 1whj n TYR 82 Ca -0.05 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.33 1whj n TYR 82 Cb 0.59 0.20 -0.06 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 -4.32 2.67 -0.02 2.72 0.00 -1.20 -2.16 107.32 104.99 1whj s GLY 83 Ca 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 44.72 44.97 1whj s GLY 83 CO 0.00 0.78 0.31 -1.50 0.00 0.00 0.00 173.10 172.68 1whj s ILE 84 N -1.71 0.05 -0.20 0.90 2.07 -0.65 -1.64 121.20 120.03 1whj s ILE 84 Ca 0.51 -0.43 -0.04 0.00 -1.41 0.00 0.00 60.65 59.27 1whj s ILE 84 Cb -0.16 -0.59 -0.02 0.00 0.13 0.00 0.00 42.46 41.82 1whj s ILE 84 CO 0.21 -0.24 -0.02 -0.36 -1.91 0.00 0.00 174.94 172.62 1whj s PHE 85 N -1.18 3.00 0.11 3.50 0.40 -1.26 -1.99 117.98 120.55 1whj s PHE 85 Ca -0.12 -0.59 0.06 0.00 -0.60 0.00 0.00 56.93 55.68 1whj s PHE 85 Cb -0.05 -2.07 -0.03 0.00 0.51 0.00 0.00 43.02 41.38 1whj s PHE 85 CO 0.04 -0.31 -0.16 0.00 0.70 0.00 0.00 175.22 175.49 1whj s ALA 86 N 1.06 1.49 -0.08 5.36 0.00 -0.94 -4.88 121.76 123.77 1whj s ALA 86 Ca 0.02 -1.21 -0.33 0.00 0.00 0.00 0.00 51.96 50.43 1whj s ALA 86 Cb -0.14 -0.12 -0.11 0.00 0.00 0.00 0.00 23.12 22.75 1whj s ALA 86 CO 0.01 0.18 1.92 -2.30 0.00 0.00 0.00 175.76 175.56 1whj n PRO 87 N 0.83 2.28 -0.26 0.00 -0.02 -1.26 -0.28 135.00 136.30 1whj n PRO 87 Ca -0.18 0.83 0.07 0.00 -2.02 0.00 0.00 63.50 62.21 1whj n PRO 87 Cb 0.56 -2.72 0.21 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 9.68 0.01 -2.19 2.45 5.85 0.57 1.65 115.31 133.34 1whj h LEU 88 Ca -0.48 0.16 0.06 0.00 0.84 0.00 0.00 57.88 58.46 1whj h LEU 88 Cb 1.27 0.21 -0.01 0.00 0.37 0.00 0.00 40.66 42.50 1whj h LEU 88 CO 0.95 -0.06 0.26 -1.28 -0.34 0.00 0.00 178.44 177.97 1whj h SER 89 N 0.26 0.00 0.54 1.25 0.87 -1.89 0.78 113.55 115.36 1whj h SER 89 Ca 0.45 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.01 1whj h SER 89 Cb 0.80 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.76 1whj h SER 89 CO -0.55 0.00 -0.81 0.29 -0.53 0.00 0.00 176.83 175.24 1whj n LYS 90 N -3.63 0.21 -3.17 2.24 4.76 0.55 -4.90 118.16 114.22 1whj n LYS 90 Ca 0.02 0.02 -0.35 0.00 -2.87 0.00 0.00 58.31 55.14 1whj n LYS 90 Cb 0.38 -1.59 -0.06 0.00 -1.84 0.00 0.00 35.03 31.92 1whj n LYS 90 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1whj s ILE 91 N -3.14 4.67 0.30 -0.18 -1.09 0.27 0.55 121.20 122.58 1whj s ILE 91 Ca 0.06 1.06 -0.08 0.00 -2.23 0.00 0.00 60.65 59.46 1whj s ILE 91 Cb 0.15 -3.75 0.00 0.00 -1.58 0.00 0.00 42.46 37.28 1whj s ILE 91 CO 0.76 0.07 0.48 -0.44 -1.23 0.00 0.00 174.94 174.58 1whj s SER 92 N -1.90 0.36 0.47 3.58 0.01 -0.46 -4.92 113.70 110.83 1whj s SER 92 Ca 0.46 -1.21 -0.20 0.00 1.31 0.00 0.00 55.95 56.31 1whj s SER 92 Cb -0.14 0.63 -0.09 0.00 0.21 0.00 0.00 66.02 66.62 1whj s SER 92 CO 0.20 -1.23 0.98 -0.75 0.41 0.00 0.00 173.24 172.85 1whj s LYS 93 N -3.49 4.02 -0.12 12.44 2.36 -1.26 -0.02 119.74 133.67 1whj s LYS 93 Ca 0.26 1.14 -0.29 0.00 -2.55 0.00 0.00 55.97 54.53 1whj s LYS 93 Cb -0.00 -2.14 -0.05 0.00 -1.05 0.00 0.00 37.83 34.58 1whj s LYS 93 CO 0.14 -0.21 1.81 -1.17 1.55 0.00 0.00 175.35 177.47 1whj s LEU 94 N -3.52 4.05 -0.29 5.43 2.96 -1.23 -4.01 118.68 122.06 1whj s LEU 94 Ca 0.62 2.06 -0.01 0.00 -0.22 0.00 0.00 54.13 56.58 1whj s LEU 94 Cb -0.11 -3.53 0.01 0.00 0.50 0.00 0.00 46.19 43.06 1whj s LEU 94 CO 0.20 -1.25 0.03 0.29 -1.32 0.00 0.00 176.35 174.30 1whj n LYS 95 N 7.70 -3.65 -0.06 1.98 4.01 -1.26 -4.98 118.16 121.91 1whj n LYS 95 Ca 0.21 2.88 -0.15 0.00 -0.51 0.00 0.00 58.31 60.74 1whj n LYS 95 Cb 0.44 -5.36 -0.13 0.00 -0.51 0.00 0.00 35.03 29.47 1whj n LYS 95 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 1whj h ASP 96 N 3.17 0.07 -3.34 4.39 1.82 -2.00 -3.45 116.42 117.07 1whj h ASP 96 Ca -0.07 -0.96 -0.43 0.00 -0.39 0.00 0.00 57.03 55.18 1whj h ASP 96 Cb 0.15 -0.02 -0.36 0.00 0.68 0.00 0.00 39.33 39.78 1whj h ASP 96 CO 0.09 1.09 -0.77 -0.44 -1.61 0.00 0.00 179.24 177.60 1whj s SER 97 N -6.37 1.33 -0.19 2.28 0.01 -1.26 -5.12 113.70 104.38 1whj s SER 97 Ca -0.19 -0.12 -0.04 0.00 1.31 0.00 0.00 55.95 56.91 1whj s SER 97 Cb -0.02 -0.47 0.08 0.00 0.21 0.00 0.00 66.02 65.83 1whj s SER 97 CO 0.70 -0.13 0.18 -0.83 0.41 0.00 0.00 173.24 173.58 1whj s GLY 98 N 1.49 0.11 -0.14 3.44 0.00 -1.26 -5.12 107.32 105.84 1whj s GLY 98 Ca -0.02 0.08 -0.37 0.00 0.00 0.00 0.00 44.72 44.40 1whj s GLY 98 CO -0.03 2.03 1.71 -1.05 0.00 0.00 0.00 173.10 175.75 1whj n PRO 99 N 5.31 1.52 -0.10 2.90 -0.02 -1.26 -4.88 135.00 138.46 1whj n PRO 99 Ca -0.06 0.55 -0.23 0.00 -2.02 0.00 0.00 63.50 61.74 1whj n PRO 99 Cb 0.49 -2.28 -0.12 0.00 -0.02 0.00 0.00 33.50 31.57 1whj n PRO 99 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whj n SER 100 N 5.14 1.98 -4.65 2.55 7.64 -1.26 -4.90 113.62 120.13 1whj n SER 100 Ca 0.23 0.19 -0.42 0.00 1.01 0.00 0.00 58.87 59.88 1whj n SER 100 Cb 0.20 -0.74 -0.03 0.00 -1.01 0.00 0.00 64.21 62.63 1whj n SER 100 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whj s SER 101 N -6.99 6.30 0.00 6.43 0.01 -1.26 -5.38 113.70 112.81 1whj s SER 101 Ca -0.32 2.39 0.00 0.00 1.31 0.00 0.00 55.95 59.33 1whj s SER 101 Cb 0.10 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.80 1whj s SER 101 CO 0.60 -1.21 0.00 0.61 0.41 0.00 0.00 173.24 173.65