#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 3.43 -0.29 1.61 0.01 -1.26 -5.06 113.70 112.15 1whj s SER 2 Ca 0.00 -2.41 -0.03 0.00 1.31 0.00 0.00 55.95 54.82 1whj s SER 2 Cb 0.00 -0.80 0.11 0.00 0.21 0.00 0.00 66.02 65.54 1whj s SER 2 CO 0.00 -0.29 0.19 -0.94 0.41 0.00 0.00 173.24 172.61 1whj s SER 3 N 0.68 2.91 -1.01 2.44 1.04 -1.26 -5.07 113.70 113.42 1whj s SER 3 Ca 0.17 -1.11 -0.05 0.00 0.48 0.00 0.00 55.95 55.44 1whj s SER 3 Cb -0.24 -0.06 0.25 0.00 0.10 0.00 0.00 66.02 66.08 1whj s SER 3 CO -0.01 -0.42 0.96 0.61 0.98 0.00 0.00 173.24 175.36 1whj n GLY 4 N 5.27 4.19 1.88 7.32 0.00 -1.26 -4.93 105.19 117.65 1whj n GLY 4 Ca -0.05 -2.59 0.00 0.00 0.00 0.00 0.00 46.02 43.38 1whj n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whj n SER 5 N 2.46 -8.31 0.03 1.61 7.64 -1.26 -4.91 113.62 110.89 1whj n SER 5 Ca 0.23 1.23 -0.10 0.00 1.01 0.00 0.00 58.87 61.25 1whj n SER 5 Cb 0.38 -4.63 -0.13 0.00 -1.01 0.00 0.00 64.21 58.82 1whj n SER 5 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1whj h SER 6 N 3.73 0.08 0.00 6.43 0.02 -2.03 -3.50 113.55 118.28 1whj h SER 6 Ca 0.00 -0.11 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 1whj h SER 6 Cb 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 62.51 1whj h SER 6 CO 0.00 1.09 0.00 0.61 -1.14 0.00 0.00 176.83 177.39 1whj n GLY 7 N 1.49 0.38 3.68 -3.77 0.00 -1.26 -5.05 105.19 100.66 1whj n GLY 7 Ca -0.10 -1.02 -0.33 0.00 0.00 0.00 0.00 46.02 44.58 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 3.53 0.20 0.99 1.02 -1.26 -5.03 118.68 118.13 1whj s LEU 8 Ca 0.00 0.02 -0.11 0.00 0.02 0.00 0.00 54.13 54.07 1whj s LEU 8 Cb 0.00 -1.98 0.25 0.00 0.02 0.00 0.00 46.19 44.48 1whj s LEU 8 CO 0.00 0.30 1.73 -0.65 0.02 0.00 0.00 176.35 177.75 1whj h PRO 9 N 4.49 0.33 0.00 1.29 0.11 -2.07 -3.44 132.00 132.72 1whj h PRO 9 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1whj h PRO 9 Cb 1.18 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.21 1whj h PRO 9 CO 0.57 0.22 0.00 0.09 -0.21 0.00 0.00 178.00 178.67 1whj n ASN 10 N -5.04 0.00 -4.50 -2.05 3.02 -1.26 -4.68 115.26 100.75 1whj n ASN 10 Ca 0.08 0.00 -0.30 0.00 -0.03 0.00 0.00 54.58 54.33 1whj n ASN 10 Cb 0.27 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.36 1whj n ASN 10 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1whj s SER 11 N -0.28 3.60 0.00 6.41 0.01 -1.26 -5.08 113.70 117.10 1whj s SER 11 Ca 0.00 -1.66 0.00 0.00 1.31 0.00 0.00 55.95 55.60 1whj s SER 11 Cb 0.00 0.51 0.00 0.00 0.21 0.00 0.00 66.02 66.74 1whj s SER 11 CO 0.00 -0.88 0.00 -0.67 0.41 0.00 0.00 173.24 172.10 1whj n ASP 12 N -1.28 0.00 -3.32 2.44 -0.08 -1.26 -5.04 116.55 108.00 1whj n ASP 12 Ca -0.14 0.00 -0.22 0.00 -1.51 0.00 0.00 54.79 52.92 1whj n ASP 12 Cb 0.66 0.07 -0.08 0.00 2.34 0.00 0.00 41.12 44.11 1whj n ASP 12 CO 0.00 0.00 0.00 -2.28 0.12 0.00 0.00 177.20 175.04 1whj s HIS 13 N -1.77 0.30 -0.30 -0.67 2.46 -1.26 -5.09 115.29 108.95 1whj s HIS 13 Ca 0.00 -1.55 0.03 0.00 0.47 0.00 0.00 55.06 54.01 1whj s HIS 13 Cb 0.00 -0.62 0.08 0.00 -0.13 0.00 0.00 32.58 31.90 1whj s HIS 13 CO 0.00 -0.92 -0.02 0.95 -2.47 0.00 0.00 174.74 172.28 1whj s THR 14 N 0.75 2.33 -0.45 0.89 -4.23 -1.26 -4.61 115.64 109.06 1whj s THR 14 Ca 0.25 -1.93 0.05 0.00 -1.18 0.00 0.00 61.69 58.89 1whj s THR 14 Cb -0.08 -2.52 0.20 0.00 1.34 0.00 0.00 72.50 71.44 1whj s THR 14 CO -0.09 -0.30 0.43 0.35 -0.54 0.00 0.00 174.62 174.48 1whj n THR 15 N 4.38 -0.51 -0.07 3.99 -2.24 -1.26 -4.92 114.28 113.65 1whj n THR 15 Ca -0.06 -3.87 -0.19 0.00 -2.27 0.00 0.00 64.05 57.66 1whj n THR 15 Cb 0.42 -1.83 -0.13 0.00 -2.10 0.00 0.00 70.33 66.69 1whj n THR 15 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 1whj n SER 16 N 2.21 1.89 0.11 3.42 2.88 -1.26 -4.06 113.62 118.81 1whj n SER 16 Ca 0.26 0.03 -0.03 0.00 -1.33 0.00 0.00 58.87 57.80 1whj n SER 16 Cb 0.47 -0.50 0.13 0.00 -0.75 0.00 0.00 64.21 63.56 1whj n SER 16 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1whj h ARG 17 N 0.03 0.10 -1.03 -1.46 1.12 -1.98 -2.93 114.38 108.22 1whj h ARG 17 Ca -0.50 -0.07 -0.61 0.00 -1.11 0.00 0.00 59.98 57.69 1whj h ARG 17 Cb 1.98 0.01 -0.28 0.00 -0.01 0.00 0.00 29.97 31.67 1whj h ARG 17 CO -0.01 0.71 0.78 0.00 -3.11 0.00 0.00 179.97 178.34 1whj n ALA 18 N -2.44 6.03 0.06 2.80 0.00 -1.26 -4.14 120.51 121.55 1whj n ALA 18 Ca -0.02 -3.16 0.00 0.00 0.00 0.00 0.00 53.44 50.26 1whj n ALA 18 Cb 0.64 -1.66 0.00 0.00 0.00 0.00 0.00 19.45 18.43 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 -0.88 0.00 0.15 0.00 2.81 -1.18 -4.65 117.12 113.37 1whj n MET 19 Ca 0.59 0.00 0.05 0.00 -1.81 0.00 0.00 57.70 56.53 1whj n MET 19 Cb 0.92 0.00 0.48 0.00 -0.71 0.00 0.00 33.22 33.92 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 0.18 0.03 4.03 3.38 -1.72 -0.30 115.31 120.92 1whj h LEU 20 Ca 0.00 -0.02 -0.27 0.00 0.09 0.00 0.00 57.88 57.68 1whj h LEU 20 Cb 0.00 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 1whj h LEU 20 CO 0.00 0.24 -1.46 0.71 0.09 0.00 0.00 178.44 178.02 1whj h THR 21 N 0.20 1.18 -0.05 0.22 1.35 -1.77 0.59 112.91 114.64 1whj h THR 21 Ca 0.05 -2.94 -0.13 0.00 -0.55 0.00 0.00 66.41 62.84 1whj h THR 21 Cb 0.16 2.63 -0.01 0.00 -1.73 0.00 0.00 68.15 69.20 1whj h THR 21 CO 0.00 0.73 -0.56 -1.28 -0.25 0.00 0.00 175.52 174.16 1whj h SER 22 N 0.02 0.16 0.04 5.36 0.87 -1.70 -3.31 113.55 114.98 1whj h SER 22 Ca -0.19 -0.09 -0.31 0.00 -1.23 0.00 0.00 61.79 59.97 1whj h SER 22 Cb 1.94 -0.05 -0.04 0.00 -0.44 0.00 0.00 62.40 63.82 1whj h SER 22 CO 0.11 0.69 -1.71 0.18 -0.53 0.00 0.00 176.83 175.57 1whj n LEU 23 N -3.89 2.16 0.00 2.23 4.77 -0.17 -5.04 117.00 117.07 1whj n LEU 23 Ca -0.02 0.32 0.00 0.00 -0.03 0.00 0.00 56.01 56.28 1whj n LEU 23 Cb 0.58 -0.99 0.00 0.00 -2.33 0.00 0.00 43.42 40.68 1whj n LEU 23 CO 0.43 0.52 0.00 0.61 -1.33 0.00 0.00 177.39 177.62 1whj n GLY 24 N 1.61 0.97 3.35 -0.72 0.00 -0.42 -5.04 105.19 104.95 1whj n GLY 24 Ca -0.36 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.47 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 0.00 2.53 -0.01 0.99 1.43 0.19 -4.94 118.68 118.88 1whj s LEU 25 Ca 0.00 -0.98 -0.25 0.00 -1.03 0.00 0.00 54.13 51.87 1whj s LEU 25 Cb 0.00 -0.73 0.05 0.00 0.03 0.00 0.00 46.19 45.54 1whj s LEU 25 CO 0.00 -0.13 0.55 -0.54 0.23 0.00 0.00 176.35 176.46 1whj s LYS 26 N -3.45 0.96 0.02 1.70 -0.14 -1.26 -4.39 119.74 113.18 1whj s LYS 26 Ca 0.21 0.00 -0.30 0.00 -1.36 0.00 0.00 55.97 54.53 1whj s LYS 26 Cb -0.02 0.45 -0.09 0.00 -1.68 0.00 0.00 37.83 36.49 1whj s LYS 26 CO 0.07 -0.31 1.98 -0.51 -0.76 0.00 0.00 175.35 175.83 1whj s LEU 27 N -1.46 4.36 0.00 3.17 1.43 -1.26 -2.32 118.68 122.59 1whj s LEU 27 Ca -0.10 2.61 0.00 0.00 -1.03 0.00 0.00 54.13 55.61 1whj s LEU 27 Cb -0.01 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.68 1whj s LEU 27 CO 0.05 -1.12 0.00 0.61 0.23 0.00 0.00 176.35 176.12 1whj n GLY 28 N 4.63 2.60 3.71 -3.19 0.00 -0.40 -5.03 105.19 107.51 1whj n GLY 28 Ca 0.21 -0.85 -0.29 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.21 2.91 -0.17 1.61 1.01 -0.98 -4.70 116.67 116.13 1whj s ASP 29 Ca 0.00 1.15 -0.21 0.00 0.71 0.00 0.00 52.55 54.20 1whj s ASP 29 Cb 0.00 -1.80 -0.03 0.00 1.01 0.00 0.00 42.92 42.10 1whj s ASP 29 CO 0.00 -2.95 0.64 -0.13 0.21 0.00 0.00 175.17 172.94 1whj s ARG 30 N -5.04 4.26 0.53 8.23 1.81 -1.26 -2.37 118.95 125.11 1whj s ARG 30 Ca 0.65 0.67 0.01 0.00 -1.72 0.00 0.00 55.73 55.33 1whj s ARG 30 Cb -0.18 -3.55 0.01 0.00 -0.45 0.00 0.00 34.95 30.78 1whj s ARG 30 CO 0.56 -0.17 0.08 0.14 -0.68 0.00 0.00 175.30 175.23 1whj s VAL 31 N 1.68 1.11 -0.02 3.52 -7.23 -0.15 -3.31 120.40 116.00 1whj s VAL 31 Ca 0.30 -1.91 -0.01 0.00 -1.81 0.00 0.00 61.98 58.55 1whj s VAL 31 Cb -0.16 -2.01 0.01 0.00 0.56 0.00 0.00 36.38 34.78 1whj s VAL 31 CO 0.11 0.00 0.04 0.54 -0.31 0.00 0.00 175.10 175.49 1whj s VAL 32 N -2.89 -0.02 -0.46 1.32 0.11 0.12 -2.05 120.40 116.52 1whj s VAL 32 Ca 0.06 0.06 -0.24 0.00 -2.93 0.00 0.00 61.98 58.93 1whj s VAL 32 Cb -0.00 -0.08 0.03 0.00 -1.53 0.00 0.00 36.38 34.80 1whj s VAL 32 CO 0.04 0.02 0.86 -0.63 -3.33 0.00 0.00 175.10 172.06 1whj s ILE 33 N 0.32 4.55 -1.64 7.04 1.01 0.18 -1.39 121.20 131.27 1whj s ILE 33 Ca -0.02 0.54 0.00 0.00 0.00 0.00 0.00 60.65 61.16 1whj s ILE 33 Cb -0.04 -4.39 0.00 0.00 0.01 0.00 0.00 42.46 38.04 1whj s ILE 33 CO -0.01 -0.81 0.00 0.00 0.00 0.00 0.00 174.94 174.12 1whj n ALA 34 N 6.97 -0.64 -2.80 9.38 0.00 0.40 -1.45 120.51 132.37 1whj n ALA 34 Ca 0.04 0.16 -0.21 0.00 0.00 0.00 0.00 53.44 53.42 1whj n ALA 34 Cb 0.48 -2.04 0.02 0.00 0.00 0.00 0.00 19.45 17.91 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 -0.94 -0.51 1.66 0.00 0.00 -1.25 -4.82 105.19 99.32 1whj n GLY 35 Ca -0.22 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.60 0.00 -2.72 1.61 1.13 -0.53 -5.06 117.38 108.21 1whj n GLN 36 Ca -0.15 0.00 -0.42 0.00 -1.94 0.00 0.00 57.00 54.48 1whj n GLN 36 Cb 0.64 -0.03 -0.03 0.00 0.11 0.00 0.00 30.24 30.93 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 1whj s LYS 37 N -1.18 4.42 0.03 -1.09 1.02 -1.06 -4.86 119.74 117.03 1whj s LYS 37 Ca 0.00 1.34 -0.14 0.00 0.02 0.00 0.00 55.97 57.19 1whj s LYS 37 Cb 0.00 -3.54 -0.06 0.00 -0.52 0.00 0.00 37.83 33.71 1whj s LYS 37 CO 0.00 -0.29 0.43 0.08 -0.92 0.00 0.00 175.35 174.65 1whj s VAL 38 N 1.93 5.00 0.05 3.17 1.01 -1.26 0.48 120.40 130.78 1whj s VAL 38 Ca 0.47 0.80 -0.28 0.00 0.00 0.00 0.00 61.98 62.97 1whj s VAL 38 Cb -0.18 -3.72 0.09 0.00 0.00 0.00 0.00 36.38 32.57 1whj s VAL 38 CO 0.18 0.50 1.05 -0.83 0.00 0.00 0.00 175.10 175.99 1whj s GLY 39 N -1.26 -0.33 -0.24 4.51 0.00 -0.87 -4.46 107.32 104.67 1whj s GLY 39 Ca 0.27 0.59 -0.14 0.00 0.00 0.00 0.00 44.72 45.44 1whj s GLY 39 CO 0.15 0.15 0.34 -1.59 0.00 0.00 0.00 173.10 172.16 1whj s THR 40 N -2.96 5.22 -0.06 0.90 2.01 -1.11 -0.97 115.64 118.66 1whj s THR 40 Ca 0.11 0.54 -0.30 0.00 0.31 0.00 0.00 61.69 62.36 1whj s THR 40 Cb 0.00 -3.67 -0.05 0.00 0.01 0.00 0.00 72.50 68.79 1whj s THR 40 CO -0.02 0.23 1.64 -0.22 -0.69 0.00 0.00 174.62 175.55 1whj s LEU 41 N 1.61 4.32 -0.09 4.42 2.96 -1.00 -1.77 118.68 129.12 1whj s LEU 41 Ca 0.15 2.21 0.02 0.00 -0.22 0.00 0.00 54.13 56.29 1whj s LEU 41 Cb -0.15 -3.53 -0.07 0.00 0.50 0.00 0.00 46.19 42.93 1whj s LEU 41 CO 0.08 -0.92 -0.06 0.54 -1.32 0.00 0.00 176.35 174.67 1whj n ARG 42 N 7.09 0.76 -4.22 1.98 5.12 -1.02 -1.28 116.66 125.10 1whj n ARG 42 Ca 0.17 0.04 -0.14 0.00 -1.93 0.00 0.00 57.85 56.00 1whj n ARG 42 Cb 0.43 -1.20 -0.10 0.00 -1.16 0.00 0.00 32.46 30.43 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 -2.20 1.15 -0.27 -1.55 2.19 -1.03 -4.83 117.98 111.44 1whj s PHE 43 Ca -0.11 -0.75 -0.19 0.00 0.33 0.00 0.00 56.93 56.21 1whj s PHE 43 Cb 0.03 -0.61 0.07 0.00 -1.31 0.00 0.00 43.02 41.21 1whj s PHE 43 CO 0.25 0.02 0.67 0.00 1.83 0.00 0.00 175.22 178.00 1whj n GLY 45 N 3.65 0.80 3.67 0.00 0.00 -0.82 -5.02 105.19 107.46 1whj n GLY 45 Ca -0.18 -1.91 -0.29 0.00 0.00 0.00 0.00 46.02 43.65 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 -2.42 1.98 0.33 2.61 -4.23 -1.26 -1.70 115.64 110.94 1whj s THR 46 Ca 0.00 0.00 0.04 0.00 -1.18 0.00 0.00 61.69 60.55 1whj s THR 46 Cb 0.00 -2.50 -0.02 0.00 1.34 0.00 0.00 72.50 71.32 1whj s THR 46 CO 0.00 0.00 0.16 0.35 -0.54 0.00 0.00 174.62 174.59 1whj n THR 47 N -4.23 0.00 -1.59 3.99 -2.24 -1.26 -4.84 114.28 104.11 1whj n THR 47 Ca 0.05 -2.07 0.02 0.00 -2.27 0.00 0.00 64.05 59.79 1whj n THR 47 Cb 0.58 0.83 0.20 0.00 -2.10 0.00 0.00 70.33 69.84 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 -0.72 1.73 0.00 -0.78 -0.58 -1.26 -4.71 120.64 114.32 1whj n GLU 48 Ca -0.02 -3.32 0.00 0.00 -0.42 0.00 0.00 57.16 53.40 1whj n GLU 48 Cb 0.53 -1.69 0.00 0.00 -0.57 0.00 0.00 31.44 29.70 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 -1.10 -0.50 -3.33 -0.32 1.16 -1.26 -5.02 117.46 107.09 1whj n PHE 49 Ca 0.23 0.00 -0.20 0.00 -1.87 0.00 0.00 57.45 55.61 1whj n PHE 49 Cb 0.78 0.32 0.00 0.00 -1.61 0.00 0.00 39.48 38.97 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 -1.64 4.38 -0.26 1.98 0.00 -1.26 -5.11 121.76 119.85 1whj s ALA 50 Ca 0.00 -1.80 -0.01 0.00 0.00 0.00 0.00 51.96 50.16 1whj s ALA 50 Cb 0.00 -1.25 0.04 0.00 0.00 0.00 0.00 23.12 21.90 1whj s ALA 50 CO 0.00 -0.40 -0.05 -1.12 0.00 0.00 0.00 175.76 174.19 1whj s SER 51 N -4.33 4.48 0.00 0.00 0.01 -1.26 -4.56 113.70 108.04 1whj s SER 51 Ca 0.51 -1.08 0.00 0.00 1.31 0.00 0.00 55.95 56.70 1whj s SER 51 Cb -0.06 -1.66 0.00 0.00 0.21 0.00 0.00 66.02 64.52 1whj s SER 51 CO 0.31 -0.18 0.00 0.61 0.41 0.00 0.00 173.24 174.39 1whj n GLY 52 N 4.62 0.84 3.55 3.44 0.00 -1.26 -5.04 105.19 111.33 1whj n GLY 52 Ca -0.15 -1.99 -0.42 0.00 0.00 0.00 0.00 46.02 43.46 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 -1.55 3.58 0.53 1.61 2.00 -1.26 -4.38 119.66 120.19 1whj s GLN 53 Ca 0.00 -0.19 0.01 0.00 -2.00 0.00 0.00 55.36 53.18 1whj s GLN 53 Cb 0.00 -3.82 0.01 0.00 0.80 0.00 0.00 33.01 29.99 1whj s GLN 53 CO 0.00 -0.68 0.07 -1.58 -0.50 0.00 0.00 175.29 172.60 1whj s TRP 54 N 2.42 1.70 -0.11 1.67 0.52 -0.69 0.82 118.94 125.26 1whj s TRP 54 Ca 0.19 -0.99 -0.07 0.00 0.02 0.00 0.00 56.10 55.25 1whj s TRP 54 Cb -0.15 -1.63 0.04 0.00 -1.15 0.00 0.00 33.47 30.58 1whj s TRP 54 CO 0.14 0.07 0.28 0.00 0.02 0.00 0.00 176.95 177.46 1whj s ALA 55 N -2.89 -0.68 -1.02 0.98 0.00 -0.02 -1.95 121.76 116.19 1whj s ALA 55 Ca 0.05 0.99 -0.14 0.00 0.00 0.00 0.00 51.96 52.87 1whj s ALA 55 Cb -0.00 -0.61 0.20 0.00 0.00 0.00 0.00 23.12 22.70 1whj s ALA 55 CO 0.03 -0.18 1.11 0.20 0.00 0.00 0.00 175.76 176.93 1whj s GLY 56 N 0.86 2.53 0.33 0.00 0.00 -0.71 -2.76 107.32 107.56 1whj s GLY 56 Ca -0.06 -3.31 -0.08 0.00 0.00 0.00 0.00 44.72 41.28 1whj s GLY 56 CO -0.06 1.68 0.64 -0.42 0.00 0.00 0.00 173.10 174.94 1whj s ILE 57 N 0.88 4.92 -0.30 0.90 1.01 -0.88 -2.44 121.20 125.28 1whj s ILE 57 Ca 0.31 0.33 0.03 0.00 0.00 0.00 0.00 60.65 61.32 1whj s ILE 57 Cb -0.07 -3.72 0.09 0.00 0.01 0.00 0.00 42.46 38.77 1whj s ILE 57 CO -0.07 -0.37 0.01 -0.70 0.00 0.00 0.00 174.94 173.82 1whj s GLU 58 N -3.57 1.52 0.73 2.79 -6.30 -0.73 -1.84 118.70 111.30 1whj s GLU 58 Ca 0.47 -1.52 -0.16 0.00 -2.50 0.00 0.00 54.97 51.26 1whj s GLU 58 Cb -0.11 -2.87 0.04 0.00 0.00 0.00 0.00 34.13 31.19 1whj s GLU 58 CO 0.29 -0.83 1.25 -0.51 0.02 0.00 0.00 175.26 175.49 1whj s LEU 59 N 1.12 3.35 0.25 2.70 1.43 -0.79 -2.76 118.68 123.98 1whj s LEU 59 Ca 0.05 2.51 0.09 0.00 -1.03 0.00 0.00 54.13 55.74 1whj s LEU 59 Cb -0.19 -4.60 0.29 0.00 0.03 0.00 0.00 46.19 41.71 1whj s LEU 59 CO -0.10 -2.37 1.57 -0.78 0.23 0.00 0.00 176.35 174.90 1whj h ASP 60 N -0.21 0.06 -2.18 2.29 1.82 -1.88 -3.46 116.42 112.86 1whj h ASP 60 Ca -0.49 -0.04 -0.59 0.00 -0.39 0.00 0.00 57.03 55.53 1whj h ASP 60 Cb 1.32 -0.02 -0.14 0.00 0.68 0.00 0.00 39.33 41.17 1whj h ASP 60 CO 0.49 0.69 -0.67 -1.61 -1.61 0.00 0.00 179.24 176.54 1whj s GLU 61 N -3.57 1.76 -1.05 0.28 0.41 -1.26 -5.03 118.70 110.24 1whj s GLU 61 Ca -0.02 -1.92 -0.27 0.00 -0.41 0.00 0.00 54.97 52.36 1whj s GLU 61 Cb 0.12 -1.54 -0.22 0.00 -1.78 0.00 0.00 34.13 30.71 1whj s GLU 61 CO 0.78 0.09 2.16 -2.14 -0.49 0.00 0.00 175.26 175.65 1whj s PRO 62 N -3.66 1.20 -0.08 0.39 0.02 -1.26 -4.52 135.00 127.09 1whj s PRO 62 Ca 0.32 -0.30 0.20 0.00 0.02 0.00 0.00 61.00 61.24 1whj s PRO 62 Cb 0.04 -4.95 0.43 0.00 0.02 0.00 0.00 34.50 30.03 1whj s PRO 62 CO 0.16 -5.42 1.19 0.39 -0.33 0.00 0.00 177.00 172.99 1whj n GLU 63 N 8.25 0.63 -4.41 5.54 1.02 -1.03 -4.96 120.64 125.68 1whj n GLU 63 Ca 0.42 -2.51 -0.21 0.00 -0.02 0.00 0.00 57.16 54.84 1whj n GLU 63 Cb 0.46 -0.62 -0.09 0.00 -0.02 0.00 0.00 31.44 31.17 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1whj s GLY 64 N -2.48 2.25 -0.05 0.62 0.00 0.14 -4.93 107.32 102.88 1whj s GLY 64 Ca 0.35 -1.63 0.04 0.00 0.00 0.00 0.00 44.72 43.48 1whj s GLY 64 CO -0.13 -1.69 0.01 1.17 0.00 0.00 0.00 173.10 172.46 1whj n LYS 65 N -0.71 3.09 -2.07 2.90 4.81 -1.14 -4.07 118.16 120.97 1whj n LYS 65 Ca -0.02 -0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 57.13 1whj n LYS 65 Cb 0.65 -1.12 0.02 0.00 0.02 0.00 0.00 35.03 34.60 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 1.17 0.00 0.00 177.40 177.77 1whj s ASN 66 N -3.63 5.92 -0.25 3.14 0.01 -1.14 -4.14 114.94 114.85 1whj s ASN 66 Ca -0.03 1.16 0.10 0.00 -0.71 0.00 0.00 52.86 53.38 1whj s ASN 66 Cb 0.01 -2.17 0.46 0.00 0.41 0.00 0.00 41.25 39.96 1whj s ASN 66 CO 0.19 -0.99 1.33 -0.46 -1.51 0.00 0.00 177.10 175.67 1whj n ASN 67 N -2.72 2.19 0.00 -1.22 0.23 -1.26 -2.09 115.26 110.38 1whj n ASN 67 Ca 0.05 -3.86 0.00 0.00 -0.53 0.00 0.00 54.58 50.24 1whj n ASN 67 Cb 0.56 -0.57 0.00 0.00 -2.08 0.00 0.00 39.78 37.68 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 3.04 3.45 4.83 0.00 -1.26 -4.36 105.19 109.78 1whj n GLY 68 Ca 0.27 -0.84 -0.33 0.00 0.00 0.00 0.00 46.02 45.12 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 4.00 -0.44 1.61 1.04 -1.26 -3.00 113.70 115.64 1whj s SER 69 Ca 0.00 -0.23 -0.06 0.00 0.48 0.00 0.00 55.95 56.14 1whj s SER 69 Cb 0.00 -1.02 0.12 0.00 0.10 0.00 0.00 66.02 65.21 1whj s SER 69 CO 0.00 0.30 0.28 -0.69 0.98 0.00 0.00 173.24 174.11 1whj s VAL 70 N -0.47 3.75 0.00 5.02 1.01 -0.51 -4.96 120.40 124.24 1whj s VAL 70 Ca 0.06 -1.93 0.00 0.00 0.00 0.00 0.00 61.98 60.11 1whj s VAL 70 Cb -0.12 -3.52 0.00 0.00 0.00 0.00 0.00 36.38 32.74 1whj s VAL 70 CO 0.02 -0.74 0.00 0.61 0.00 0.00 0.00 175.10 174.99 1whj n GLY 71 N 4.74 2.06 1.99 4.51 0.00 -1.26 -3.26 105.19 113.97 1whj n GLY 71 Ca -0.05 -0.47 -0.20 0.00 0.00 0.00 0.00 46.02 45.30 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 12.11 2.17 -4.04 1.61 1.74 -1.26 -4.92 116.66 124.07 1whj n ARG 72 Ca 0.00 -3.05 -0.15 0.00 -0.77 0.00 0.00 57.85 53.88 1whj n ARG 72 Cb 0.00 -2.10 -0.15 0.00 -1.02 0.00 0.00 32.46 29.19 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 0.27 -0.09 1.55 1.01 -1.20 -5.15 120.40 113.49 1whj s VAL 73 Ca 0.54 -0.11 -0.02 0.00 0.00 0.00 0.00 61.98 62.40 1whj s VAL 73 Cb 0.46 -0.25 -0.03 0.00 0.00 0.00 0.00 36.38 36.56 1whj s VAL 73 CO 0.08 0.09 -0.02 -1.58 0.00 0.00 0.00 175.10 173.68 1whj s GLN 74 N 0.14 3.06 0.06 2.72 2.00 -1.26 -1.42 119.66 124.94 1whj s GLN 74 Ca -0.01 -0.46 -0.02 0.00 -2.00 0.00 0.00 55.36 52.88 1whj s GLN 74 Cb -0.04 -2.77 -0.01 0.00 0.80 0.00 0.00 33.01 30.99 1whj s GLN 74 CO -0.00 0.61 -0.04 0.66 -0.50 0.00 0.00 175.29 176.02 1whj n TYR 75 N 2.40 0.00 -3.75 1.67 4.02 -1.17 -5.00 117.16 115.34 1whj n TYR 75 Ca -0.18 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.58 1whj n TYR 75 Cb 0.53 -0.06 -0.11 0.00 -0.02 0.00 0.00 39.34 39.69 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 -2.09 -0.40 0.31 -0.72 -0.71 -1.16 -4.87 117.98 108.33 1whj s PHE 76 Ca -0.03 0.97 -0.29 0.00 -1.04 0.00 0.00 56.93 56.54 1whj s PHE 76 Cb 0.01 0.14 -0.10 0.00 -1.21 0.00 0.00 43.02 41.86 1whj s PHE 76 CO 0.05 -0.20 1.16 0.15 -1.34 0.00 0.00 175.22 175.03 1whj s LYS 77 N 0.35 4.51 -0.02 1.99 1.02 -1.26 -4.17 119.74 122.16 1whj s LYS 77 Ca -0.01 1.91 -0.29 0.00 0.02 0.00 0.00 55.97 57.60 1whj s LYS 77 Cb -0.03 -3.10 0.10 0.00 -0.52 0.00 0.00 37.83 34.27 1whj s LYS 77 CO -0.01 0.06 1.29 0.00 -0.92 0.00 0.00 175.35 175.76 1whj s ALA 79 N -2.03 3.08 0.27 0.00 0.00 -1.26 -4.70 121.76 117.12 1whj s ALA 79 Ca 0.29 -0.75 -0.29 0.00 0.00 0.00 0.00 51.96 51.21 1whj s ALA 79 Cb -0.00 -2.71 -0.09 0.00 0.00 0.00 0.00 23.12 20.31 1whj s ALA 79 CO -0.01 -1.22 1.23 -1.25 0.00 0.00 0.00 175.76 174.51 1whj s PRO 80 N -5.25 4.47 -1.58 0.00 0.04 -1.26 -3.00 135.00 128.42 1whj s PRO 80 Ca 0.59 2.01 0.00 0.00 0.04 0.00 0.00 61.00 63.63 1whj s PRO 80 Cb -0.11 -3.16 0.00 0.00 0.04 0.00 0.00 34.50 31.28 1whj s PRO 80 CO 0.46 -0.06 0.00 1.63 0.04 0.00 0.00 177.00 179.07 1whj n LYS 81 N 1.52 -1.43 -0.02 4.56 4.76 -0.89 -4.85 118.16 121.81 1whj n LYS 81 Ca 0.01 0.90 -0.03 0.00 -2.87 0.00 0.00 58.31 56.33 1whj n LYS 81 Cb 0.43 -5.38 -0.03 0.00 -1.84 0.00 0.00 35.03 28.21 1whj n LYS 81 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1whj n TYR 82 N -3.88 0.00 -2.84 2.13 4.02 -1.16 0.27 117.16 115.70 1whj n TYR 82 Ca -0.21 0.00 -0.25 0.00 -0.01 0.00 0.00 57.90 57.43 1whj n TYR 82 Cb 0.66 -0.21 0.01 0.00 -0.02 0.00 0.00 39.34 39.77 1whj n TYR 82 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 176.86 176.05 1whj s GLY 83 N -3.77 1.50 -0.12 2.72 0.00 -1.11 -1.89 107.32 104.65 1whj s GLY 83 Ca -0.03 -0.78 -0.27 0.00 0.00 0.00 0.00 44.72 43.64 1whj s GLY 83 CO 0.17 -0.61 0.64 -1.50 0.00 0.00 0.00 173.10 171.79 1whj s ILE 84 N -2.65 0.01 -0.14 0.90 2.07 -0.77 -2.87 121.20 117.75 1whj s ILE 84 Ca 0.47 -0.04 0.00 0.00 -1.41 0.00 0.00 60.65 59.67 1whj s ILE 84 Cb -0.10 -0.94 -0.01 0.00 0.13 0.00 0.00 42.46 41.54 1whj s ILE 84 CO 0.41 -0.02 -0.14 -0.36 -1.91 0.00 0.00 174.94 172.91 1whj s PHE 85 N -0.64 2.79 0.03 3.50 0.40 -1.26 -2.08 117.98 120.72 1whj s PHE 85 Ca -0.07 -0.81 -0.00 0.00 -0.60 0.00 0.00 56.93 55.44 1whj s PHE 85 Cb -0.02 -1.86 -0.03 0.00 0.51 0.00 0.00 43.02 41.62 1whj s PHE 85 CO 0.06 -0.33 -0.03 0.00 0.70 0.00 0.00 175.22 175.63 1whj s ALA 86 N 0.54 0.26 -0.06 5.36 0.00 -1.11 -4.91 121.76 121.84 1whj s ALA 86 Ca -0.09 -0.81 -0.36 0.00 0.00 0.00 0.00 51.96 50.70 1whj s ALA 86 Cb -0.16 0.19 -0.13 0.00 0.00 0.00 0.00 23.12 23.02 1whj s ALA 86 CO 0.04 -0.23 1.75 -2.30 0.00 0.00 0.00 175.76 175.01 1whj n PRO 87 N 1.08 1.88 -0.24 0.00 -0.02 -1.26 -0.84 135.00 135.60 1whj n PRO 87 Ca -0.21 0.69 0.04 0.00 -2.02 0.00 0.00 63.50 62.00 1whj n PRO 87 Cb 0.57 -2.47 0.15 0.00 -0.02 0.00 0.00 33.50 31.74 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 7.74 -0.19 -2.19 2.45 5.85 0.22 1.57 115.31 130.77 1whj h LEU 88 Ca -0.47 0.16 0.06 0.00 0.84 0.00 0.00 57.88 58.47 1whj h LEU 88 Cb 1.28 0.27 -0.01 0.00 0.37 0.00 0.00 40.66 42.57 1whj h LEU 88 CO 0.92 -0.11 0.25 -1.28 -0.34 0.00 0.00 178.44 177.89 1whj h SER 89 N 0.17 0.00 0.65 1.25 0.87 -1.89 0.81 113.55 115.40 1whj h SER 89 Ca 0.39 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.95 1whj h SER 89 Cb 0.67 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.63 1whj h SER 89 CO -0.57 0.00 -0.72 0.29 -0.53 0.00 0.00 176.83 175.30 1whj n LYS 90 N -3.70 0.23 -3.20 2.24 5.02 0.52 -4.81 118.16 114.46 1whj n LYS 90 Ca 0.02 0.04 -0.40 0.00 -2.02 0.00 0.00 58.31 55.95 1whj n LYS 90 Cb 0.38 -1.62 -0.07 0.00 -0.02 0.00 0.00 35.03 33.70 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 -3.14 5.02 0.45 -0.18 -1.09 0.28 -0.46 121.20 122.09 1whj s ILE 91 Ca 0.06 0.80 0.03 0.00 -2.23 0.00 0.00 60.65 59.31 1whj s ILE 91 Cb 0.15 -3.90 -0.03 0.00 -1.58 0.00 0.00 42.46 37.10 1whj s ILE 91 CO 0.74 -0.02 0.05 -0.44 -1.23 0.00 0.00 174.94 174.04 1whj s SER 92 N 1.60 3.52 0.63 3.58 0.01 -0.48 -4.92 113.70 117.65 1whj s SER 92 Ca 0.22 -1.60 -0.15 0.00 1.31 0.00 0.00 55.95 55.73 1whj s SER 92 Cb -0.15 0.34 -0.02 0.00 0.21 0.00 0.00 66.02 66.40 1whj s SER 92 CO 0.10 -0.80 1.08 -0.75 0.41 0.00 0.00 173.24 173.29 1whj s LYS 93 N -3.81 3.05 -0.28 12.44 2.36 -1.26 0.12 119.74 132.36 1whj s LYS 93 Ca 0.18 1.29 -0.29 0.00 -2.55 0.00 0.00 55.97 54.60 1whj s LYS 93 Cb 0.04 -1.99 -0.00 0.00 -1.05 0.00 0.00 37.83 34.83 1whj s LYS 93 CO 0.10 -1.04 1.31 -1.17 1.55 0.00 0.00 175.35 176.09 1whj s LEU 94 N -4.71 3.92 0.22 5.43 2.96 -1.21 -4.50 118.68 120.80 1whj s LEU 94 Ca 0.65 1.29 -0.30 0.00 -0.22 0.00 0.00 54.13 55.55 1whj s LEU 94 Cb -0.18 -3.54 -0.09 0.00 0.50 0.00 0.00 46.19 42.88 1whj s LEU 94 CO 0.40 -1.04 1.08 -0.75 -1.32 0.00 0.00 176.35 174.72 1whj s LYS 95 N 4.09 4.64 -0.33 1.98 2.20 -1.26 -4.97 119.74 126.09 1whj s LYS 95 Ca 0.57 1.73 -0.29 0.00 -0.36 0.00 0.00 55.97 57.62 1whj s LYS 95 Cb -0.18 -3.24 -0.01 0.00 -1.51 0.00 0.00 37.83 32.89 1whj s LYS 95 CO 0.22 0.18 1.57 -0.51 -0.36 0.00 0.00 175.35 176.44 1whj s ASP 96 N -0.53 6.24 0.11 1.43 1.01 -1.26 -4.98 116.67 118.69 1whj s ASP 96 Ca 0.47 1.19 0.03 0.00 0.71 0.00 0.00 52.55 54.94 1whj s ASP 96 Cb -0.30 -2.53 -0.04 0.00 1.01 0.00 0.00 42.92 41.05 1whj s ASP 96 CO 0.37 -1.44 -0.08 -0.55 0.21 0.00 0.00 175.17 173.68 1whj s SER 97 N 4.55 1.34 0.00 0.27 0.15 -1.26 -5.02 113.70 113.73 1whj s SER 97 Ca 0.69 -0.98 0.00 0.00 0.70 0.00 0.00 55.95 56.36 1whj s SER 97 Cb -0.19 0.06 0.00 0.00 -1.71 0.00 0.00 66.02 64.17 1whj s SER 97 CO 0.31 -0.40 0.00 0.61 1.20 0.00 0.00 173.24 174.96 1whj n GLY 98 N 0.01 0.52 2.68 9.45 0.00 -1.26 -4.93 105.19 111.66 1whj n GLY 98 Ca -0.12 -0.58 -0.27 0.00 0.00 0.00 0.00 46.02 45.05 1whj n GLY 98 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1whj n PRO 99 N -0.07 2.11 -0.86 1.61 -0.04 -1.26 -4.88 135.00 131.61 1whj n PRO 99 Ca 0.00 -1.60 0.12 0.00 -0.04 0.00 0.00 63.50 61.97 1whj n PRO 99 Cb 0.00 -2.58 -0.03 0.00 -0.04 0.00 0.00 33.50 30.85 1whj n PRO 99 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1whj n SER 100 N 4.79 -7.26 -0.13 3.54 7.64 -1.26 -4.72 113.62 116.22 1whj n SER 100 Ca 0.48 0.92 -0.22 0.00 1.01 0.00 0.00 58.87 61.06 1whj n SER 100 Cb 0.19 -2.61 -0.10 0.00 -1.01 0.00 0.00 64.21 60.68 1whj n SER 100 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1whj n SER 101 N -3.83 1.98 0.00 6.43 3.41 -1.26 -5.26 113.62 115.09 1whj n SER 101 Ca 0.01 0.09 0.00 0.00 -0.26 0.00 0.00 58.87 58.70 1whj n SER 101 Cb 0.39 -0.57 0.00 0.00 -0.26 0.00 0.00 64.21 63.77 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49