#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 -0.16 -0.12 1.61 0.15 -1.26 -5.07 113.70 108.86 1whj s SER 2 Ca 0.00 -0.44 0.04 0.00 0.70 0.00 0.00 55.95 56.25 1whj s SER 2 Cb 0.00 0.50 -0.10 0.00 -1.71 0.00 0.00 66.02 64.71 1whj s SER 2 CO 0.00 -0.92 -0.05 -1.20 1.20 0.00 0.00 173.24 172.26 1whj n SER 3 N -0.54 2.80 0.00 5.45 7.64 -1.26 -5.06 113.62 122.65 1whj n SER 3 Ca -0.06 -0.04 0.00 0.00 1.01 0.00 0.00 58.87 59.78 1whj n SER 3 Cb 0.61 0.18 0.00 0.00 -1.01 0.00 0.00 64.21 63.99 1whj n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 4 N 2.68 0.68 3.24 0.23 0.00 -1.26 -5.14 105.19 105.62 1whj n GLY 4 Ca -0.20 0.10 -0.27 0.00 0.00 0.00 0.00 46.02 45.64 1whj n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whj n SER 5 N 0.00 2.40 -3.76 1.61 3.41 -1.26 -5.17 113.62 110.85 1whj n SER 5 Ca 0.00 -3.03 -0.11 0.00 -0.26 0.00 0.00 58.87 55.47 1whj n SER 5 Cb 0.00 0.60 -0.07 0.00 -0.26 0.00 0.00 64.21 64.47 1whj n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1whj s SER 6 N -3.46 -0.10 0.00 4.04 1.04 -1.26 -5.11 113.70 108.85 1whj s SER 6 Ca 0.08 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.28 1whj s SER 6 Cb 0.00 0.35 0.00 0.00 0.10 0.00 0.00 66.02 66.48 1whj s SER 6 CO 0.06 -0.62 0.00 0.61 0.98 0.00 0.00 173.24 174.27 1whj n GLY 7 N 0.55 -1.76 2.70 7.32 0.00 -1.26 -5.09 105.19 107.65 1whj n GLY 7 Ca -0.18 0.80 -0.04 0.00 0.00 0.00 0.00 46.02 46.59 1whj n GLY 7 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1whj n LEU 8 N 0.00 -2.05 -0.05 0.99 7.94 -1.26 -5.04 117.00 117.53 1whj n LEU 8 Ca 0.00 -1.90 -0.14 0.00 -1.11 0.00 0.00 56.01 52.85 1whj n LEU 8 Cb 0.00 0.64 -0.07 0.00 0.53 0.00 0.00 43.42 44.51 1whj n LEU 8 CO 0.00 1.55 0.52 1.55 -1.11 0.00 0.00 177.39 179.90 1whj h PRO 9 N 4.08 0.43 -3.23 1.96 0.13 -2.03 -3.46 132.00 129.88 1whj h PRO 9 Ca -0.07 -0.27 -0.14 0.00 -0.87 0.00 0.00 66.00 64.65 1whj h PRO 9 Cb 1.15 0.03 -0.22 0.00 0.13 0.00 0.00 31.00 32.09 1whj h PRO 9 CO -0.04 0.87 -0.39 -0.80 -0.23 0.00 0.00 178.00 177.41 1whj s ASN 10 N -6.34 -0.13 -0.15 1.44 0.01 -1.26 -5.16 114.94 103.35 1whj s ASN 10 Ca -0.14 0.08 -0.10 0.00 -0.71 0.00 0.00 52.86 51.99 1whj s ASN 10 Cb 0.05 0.32 0.05 0.00 0.41 0.00 0.00 41.25 42.08 1whj s ASN 10 CO 0.78 -0.33 0.37 -0.44 -1.51 0.00 0.00 177.10 175.97 1whj s SER 11 N -1.01 -0.43 -0.94 -1.22 0.01 -1.26 -5.10 113.70 103.76 1whj s SER 11 Ca -0.11 0.78 -0.03 0.00 1.31 0.00 0.00 55.95 57.90 1whj s SER 11 Cb -0.05 0.71 0.24 0.00 0.21 0.00 0.00 66.02 67.12 1whj s SER 11 CO 0.02 -0.16 0.87 0.47 0.41 0.00 0.00 173.24 174.85 1whj n ASP 12 N 3.74 4.50 -4.56 2.44 9.92 -1.26 -5.01 116.55 126.32 1whj n ASP 12 Ca -0.20 -3.13 -0.29 0.00 -0.53 0.00 0.00 54.79 50.64 1whj n ASP 12 Cb 0.56 -1.11 -0.05 0.00 -0.64 0.00 0.00 41.12 39.88 1whj n ASP 12 CO 0.00 0.00 0.00 -1.00 0.13 0.00 0.00 177.20 176.33 1whj s HIS 13 N -1.45 1.80 0.06 1.24 3.76 -1.26 -4.91 115.29 114.53 1whj s HIS 13 Ca 0.29 0.61 0.01 0.00 -0.15 0.00 0.00 55.06 55.82 1whj s HIS 13 Cb -0.07 -4.07 -0.03 0.00 1.11 0.00 0.00 32.58 29.52 1whj s HIS 13 CO -0.11 -1.84 -0.06 0.95 -0.85 0.00 0.00 174.74 172.83 1whj s THR 14 N 9.77 0.46 -0.33 1.30 -4.23 -1.26 -5.06 115.64 116.28 1whj s THR 14 Ca 0.69 -1.43 0.09 0.00 -1.18 0.00 0.00 61.69 59.86 1whj s THR 14 Cb -0.07 -1.03 0.34 0.00 1.34 0.00 0.00 72.50 73.08 1whj s THR 14 CO 0.02 -0.66 1.35 0.35 -0.54 0.00 0.00 174.62 175.14 1whj n THR 15 N 0.80 0.00 0.09 3.99 -2.24 -1.26 -4.98 114.28 110.69 1whj n THR 15 Ca -0.18 -1.05 -0.17 0.00 -2.27 0.00 0.00 64.05 60.38 1whj n THR 15 Cb 0.58 0.92 -0.11 0.00 -2.10 0.00 0.00 70.33 69.62 1whj n THR 15 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1whj h SER 16 N 1.26 0.56 -0.96 3.42 0.02 -1.98 -3.13 113.55 112.74 1whj h SER 16 Ca -0.36 -0.53 -0.53 0.00 -0.84 0.00 0.00 61.79 59.53 1whj h SER 16 Cb 1.27 -0.18 -0.29 0.00 0.14 0.00 0.00 62.40 63.34 1whj h SER 16 CO -0.13 1.37 0.67 -1.14 -1.14 0.00 0.00 176.83 176.46 1whj n ARG 17 N -3.66 2.28 0.00 3.45 0.63 -1.26 -4.31 116.66 113.79 1whj n ARG 17 Ca -0.09 -2.93 0.00 0.00 -0.92 0.00 0.00 57.85 53.91 1whj n ARG 17 Cb 0.96 -2.15 0.00 0.00 0.45 0.00 0.00 32.46 31.72 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1whj n ALA 18 N -1.02 2.57 -0.24 5.13 0.00 -1.23 -4.71 120.51 121.01 1whj n ALA 18 Ca 0.58 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.96 1whj n ALA 18 Cb 1.43 0.24 0.05 0.00 0.00 0.00 0.00 19.45 21.17 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 0.89 -0.83 0.00 2.86 -1.73 0.20 114.93 116.31 1whj h MET 19 Ca 0.00 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 1whj h MET 19 Cb 0.48 -0.19 -0.04 0.00 0.06 0.00 0.00 31.60 31.91 1whj h MET 19 CO 0.00 0.61 0.53 -0.07 1.06 0.00 0.00 176.91 179.04 1whj h LEU 20 N 0.90 0.97 -0.02 1.22 3.38 -1.85 0.16 115.31 120.07 1whj h LEU 20 Ca 0.24 -0.04 -0.20 0.00 0.09 0.00 0.00 57.88 57.98 1whj h LEU 20 Cb -0.07 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 40.45 1whj h LEU 20 CO -0.05 0.72 -0.75 0.71 0.09 0.00 0.00 178.44 179.16 1whj h THR 21 N 1.14 1.36 0.02 0.22 1.35 -1.67 0.68 112.91 116.01 1whj h THR 21 Ca 0.30 -2.10 -0.00 0.00 -0.55 0.00 0.00 66.41 64.06 1whj h THR 21 Cb -0.10 2.45 0.00 0.00 -1.73 0.00 0.00 68.15 68.77 1whj h THR 21 CO -0.06 0.63 -0.01 0.28 -0.25 0.00 0.00 175.52 176.11 1whj h SER 22 N 0.13 -0.03 0.85 5.36 0.02 -0.32 -3.12 113.55 116.44 1whj h SER 22 Ca -0.09 -0.15 -0.21 0.00 -0.84 0.00 0.00 61.79 60.50 1whj h SER 22 Cb 1.43 0.01 -0.02 0.00 0.14 0.00 0.00 62.40 63.96 1whj h SER 22 CO 0.15 0.13 -0.99 -0.07 -1.14 0.00 0.00 176.83 174.91 1whj h LEU 23 N -0.18 0.11 -0.22 5.07 3.38 -0.80 -3.48 115.31 119.19 1whj h LEU 23 Ca -0.00 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.86 1whj h LEU 23 Cb 0.17 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.89 1whj h LEU 23 CO 0.01 1.03 0.00 0.61 0.09 0.00 0.00 178.44 180.18 1whj n GLY 24 N 1.23 1.15 3.96 0.83 0.00 0.18 -4.92 105.19 107.63 1whj n GLY 24 Ca -0.02 -0.30 -0.23 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.22 4.31 0.17 0.99 1.43 0.18 -4.99 118.68 120.56 1whj s LEU 25 Ca 0.00 0.12 -0.11 0.00 -1.03 0.00 0.00 54.13 53.10 1whj s LEU 25 Cb 0.00 -2.89 0.00 0.00 0.03 0.00 0.00 46.19 43.33 1whj s LEU 25 CO 0.00 -0.04 0.36 -0.75 0.23 0.00 0.00 176.35 176.14 1whj s LYS 26 N -3.77 1.22 -0.12 1.70 2.20 -1.26 -4.57 119.74 115.14 1whj s LYS 26 Ca 0.34 -1.08 -0.29 0.00 -0.36 0.00 0.00 55.97 54.58 1whj s LYS 26 Cb -0.10 0.42 -0.04 0.00 -1.51 0.00 0.00 37.83 36.60 1whj s LYS 26 CO 0.29 -0.47 1.58 -0.51 -0.36 0.00 0.00 175.35 175.88 1whj s LEU 27 N -2.94 4.18 0.00 5.43 1.43 -1.26 -2.56 118.68 122.96 1whj s LEU 27 Ca 0.15 1.97 0.00 0.00 -1.03 0.00 0.00 54.13 55.22 1whj s LEU 27 Cb 0.02 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.71 1whj s LEU 27 CO -0.01 -0.99 0.00 0.61 0.23 0.00 0.00 176.35 176.19 1whj n GLY 28 N 4.19 1.61 3.76 -3.19 0.00 -0.64 -5.04 105.19 105.87 1whj n GLY 28 Ca 0.17 -0.04 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.11 5.40 0.05 1.61 1.01 -1.06 -4.51 116.67 119.06 1whj s ASP 29 Ca 0.00 2.35 -0.31 0.00 0.71 0.00 0.00 52.55 55.30 1whj s ASP 29 Cb 0.00 -2.60 -0.06 0.00 1.01 0.00 0.00 42.92 41.28 1whj s ASP 29 CO 0.00 -1.45 1.23 -0.13 0.21 0.00 0.00 175.17 175.03 1whj s ARG 30 N -3.25 4.41 0.38 8.23 1.81 -1.26 -2.39 118.95 126.87 1whj s ARG 30 Ca 0.75 1.79 0.07 0.00 -1.72 0.00 0.00 55.73 56.62 1whj s ARG 30 Cb -0.29 -3.38 -0.07 0.00 -0.45 0.00 0.00 34.95 30.76 1whj s ARG 30 CO 0.32 -0.31 0.00 0.14 -0.68 0.00 0.00 175.30 174.77 1whj s VAL 31 N 1.27 1.87 -0.12 3.52 -7.23 -0.86 -2.41 120.40 116.45 1whj s VAL 31 Ca 0.59 -2.03 -0.01 0.00 -1.81 0.00 0.00 61.98 58.72 1whj s VAL 31 Cb -0.30 -2.89 0.04 0.00 0.56 0.00 0.00 36.38 33.79 1whj s VAL 31 CO 0.28 -0.04 -0.02 0.54 -0.31 0.00 0.00 175.10 175.55 1whj s VAL 32 N -2.81 0.69 -0.19 1.32 0.11 0.16 -2.97 120.40 116.70 1whj s VAL 32 Ca 0.35 -0.23 -0.29 0.00 -2.93 0.00 0.00 61.98 58.88 1whj s VAL 32 Cb 0.08 -0.88 -0.02 0.00 -1.53 0.00 0.00 36.38 34.04 1whj s VAL 32 CO 0.17 0.18 1.36 -0.63 -3.33 0.00 0.00 175.10 172.85 1whj s ILE 33 N 1.83 4.10 -1.90 7.04 1.01 -1.04 -1.68 121.20 130.55 1whj s ILE 33 Ca 0.03 1.29 0.00 0.00 0.00 0.00 0.00 60.65 61.98 1whj s ILE 33 Cb -0.14 -3.94 0.00 0.00 0.01 0.00 0.00 42.46 38.39 1whj s ILE 33 CO -0.07 -0.23 0.00 0.00 0.00 0.00 0.00 174.94 174.64 1whj n ALA 34 N 7.15 -0.53 -2.88 9.38 0.00 0.22 -1.80 120.51 132.05 1whj n ALA 34 Ca 0.15 0.22 -0.21 0.00 0.00 0.00 0.00 53.44 53.60 1whj n ALA 34 Cb 0.45 -2.13 0.01 0.00 0.00 0.00 0.00 19.45 17.78 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 -0.81 -0.51 1.47 0.00 0.00 -1.16 -4.79 105.19 99.39 1whj n GLY 35 Ca -0.23 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 -3.61 0.00 -1.48 1.61 1.13 -0.74 -5.10 117.38 109.18 1whj n GLN 36 Ca -0.13 0.00 -0.35 0.00 -1.94 0.00 0.00 57.00 54.58 1whj n GLN 36 Cb 0.62 0.00 0.09 0.00 0.11 0.00 0.00 30.24 31.06 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 -0.78 2.18 0.00 -1.09 1.02 -1.06 -4.85 119.74 115.17 1whj s LYS 37 Ca 0.00 1.88 0.08 0.00 0.02 0.00 0.00 55.97 57.95 1whj s LYS 37 Cb 0.00 -1.82 -0.02 0.00 -0.52 0.00 0.00 37.83 35.46 1whj s LYS 37 CO 0.00 -1.83 -0.24 0.08 -0.92 0.00 0.00 175.35 172.44 1whj s VAL 38 N -1.79 2.25 -0.03 3.17 1.01 -1.26 -2.50 120.40 121.24 1whj s VAL 38 Ca 0.77 -1.16 -0.31 0.00 0.00 0.00 0.00 61.98 61.28 1whj s VAL 38 Cb -0.32 -1.83 0.12 0.00 0.00 0.00 0.00 36.38 34.35 1whj s VAL 38 CO 0.44 0.50 1.27 -0.83 0.00 0.00 0.00 175.10 176.48 1whj s GLY 39 N -0.88 -0.40 -0.27 4.51 0.00 -1.16 -4.43 107.32 104.70 1whj s GLY 39 Ca 0.11 0.79 -0.11 0.00 0.00 0.00 0.00 44.72 45.52 1whj s GLY 39 CO 0.01 0.17 0.17 -1.59 0.00 0.00 0.00 173.10 171.86 1whj s THR 40 N -2.44 5.25 0.10 0.90 2.01 -0.66 -2.02 115.64 118.77 1whj s THR 40 Ca 0.14 0.15 -0.31 0.00 0.31 0.00 0.00 61.69 61.97 1whj s THR 40 Cb 0.04 -3.48 -0.09 0.00 0.01 0.00 0.00 72.50 68.98 1whj s THR 40 CO -0.04 0.29 1.72 -0.22 -0.69 0.00 0.00 174.62 175.68 1whj s LEU 41 N 1.53 4.38 -0.07 4.42 2.96 -1.00 -0.14 118.68 130.75 1whj s LEU 41 Ca 0.07 2.62 0.01 0.00 -0.22 0.00 0.00 54.13 56.61 1whj s LEU 41 Cb -0.15 -3.57 -0.05 0.00 0.50 0.00 0.00 46.19 42.92 1whj s LEU 41 CO 0.09 -0.93 -0.05 0.54 -1.32 0.00 0.00 176.35 174.67 1whj n ARG 42 N 5.45 0.48 -4.09 1.98 5.12 0.20 -1.63 116.66 124.18 1whj n ARG 42 Ca 0.16 0.04 -0.10 0.00 -1.93 0.00 0.00 57.85 56.03 1whj n ARG 42 Cb 0.39 -1.14 -0.10 0.00 -1.16 0.00 0.00 32.46 30.45 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 -2.14 0.62 -0.19 -1.55 5.36 -0.23 -4.78 117.98 115.08 1whj s PHE 43 Ca -0.09 -0.83 -0.14 0.00 -0.96 0.00 0.00 56.93 54.91 1whj s PHE 43 Cb 0.02 -0.40 0.05 0.00 -0.34 0.00 0.00 43.02 42.36 1whj s PHE 43 CO 0.17 -0.22 0.48 0.00 -1.46 0.00 0.00 175.22 174.19 1whj n GLY 45 N 3.49 0.80 3.76 0.00 0.00 -0.13 -4.99 105.19 108.11 1whj n GLY 45 Ca -0.18 -2.04 -0.33 0.00 0.00 0.00 0.00 46.02 43.47 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 -1.32 3.00 0.51 2.61 -4.23 -1.26 -2.99 115.64 111.96 1whj s THR 46 Ca 0.00 0.47 0.05 0.00 -1.18 0.00 0.00 61.69 61.03 1whj s THR 46 Cb 0.00 -3.00 0.01 0.00 1.34 0.00 0.00 72.50 70.85 1whj s THR 46 CO 0.00 -0.28 0.29 0.42 -0.54 0.00 0.00 174.62 174.51 1whj s THR 47 N -2.24 1.72 -0.36 3.99 -4.23 -1.26 -4.95 115.64 108.31 1whj s THR 47 Ca 0.69 -1.62 0.06 0.00 -1.18 0.00 0.00 61.69 59.64 1whj s THR 47 Cb -0.23 -2.34 0.55 0.00 1.34 0.00 0.00 72.50 71.83 1whj s THR 47 CO 0.42 0.00 1.63 -0.62 -0.54 0.00 0.00 174.62 175.51 1whj n GLU 48 N -1.57 2.09 0.00 3.99 1.02 -1.26 -4.58 120.64 120.33 1whj n GLU 48 Ca -0.05 -3.19 0.00 0.00 -0.02 0.00 0.00 57.16 53.90 1whj n GLU 48 Cb 0.65 -1.98 0.00 0.00 -0.02 0.00 0.00 31.44 30.09 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 -1.11 -0.74 -4.45 -0.32 1.16 -1.26 -5.03 117.46 105.72 1whj n PHE 49 Ca 0.44 0.00 -0.32 0.00 -1.87 0.00 0.00 57.45 55.70 1whj n PHE 49 Cb 1.21 0.25 -0.10 0.00 -1.61 0.00 0.00 39.48 39.22 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 -1.50 3.00 0.31 1.98 0.00 -1.26 -5.12 121.76 119.16 1whj s ALA 50 Ca 0.00 -1.05 -0.05 0.00 0.00 0.00 0.00 51.96 50.86 1whj s ALA 50 Cb 0.00 -1.09 -0.05 0.00 0.00 0.00 0.00 23.12 21.97 1whj s ALA 50 CO 0.00 0.62 0.58 0.45 0.00 0.00 0.00 175.76 177.41 1whj s SER 51 N -1.49 6.44 0.00 0.00 0.15 -1.26 -4.03 113.70 113.51 1whj s SER 51 Ca 0.17 0.75 0.00 0.00 0.70 0.00 0.00 55.95 57.57 1whj s SER 51 Cb -0.11 -2.16 0.00 0.00 -1.71 0.00 0.00 66.02 62.04 1whj s SER 51 CO 0.08 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 174.89 1whj n GLY 52 N -1.07 0.83 3.60 9.45 0.00 -1.26 -4.90 105.19 111.84 1whj n GLY 52 Ca -0.01 -2.09 -0.43 0.00 0.00 0.00 0.00 46.02 43.49 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 -1.38 3.56 0.32 1.61 1.11 -1.26 -4.61 119.66 119.02 1whj s GLN 53 Ca 0.00 1.00 0.09 0.00 0.01 0.00 0.00 55.36 56.46 1whj s GLN 53 Cb 0.00 -4.04 -0.05 0.00 -1.01 0.00 0.00 33.01 27.91 1whj s GLN 53 CO 0.00 -1.58 -0.03 -1.58 0.01 0.00 0.00 175.29 172.11 1whj s TRP 54 N 5.54 2.52 -0.19 0.91 0.52 -1.16 0.10 118.94 127.18 1whj s TRP 54 Ca 0.63 -0.40 -0.18 0.00 0.02 0.00 0.00 56.10 56.17 1whj s TRP 54 Cb -0.15 -1.38 0.05 0.00 -1.15 0.00 0.00 33.47 30.84 1whj s TRP 54 CO 0.32 0.53 0.51 0.00 0.02 0.00 0.00 176.95 178.34 1whj s ALA 55 N -2.50 -1.28 -0.24 0.98 0.00 -0.50 -0.96 121.76 117.27 1whj s ALA 55 Ca 0.34 1.47 -0.14 0.00 0.00 0.00 0.00 51.96 53.62 1whj s ALA 55 Cb -0.01 -0.86 -0.04 0.00 0.00 0.00 0.00 23.12 22.21 1whj s ALA 55 CO 0.19 -0.25 0.33 0.20 0.00 0.00 0.00 175.76 176.23 1whj s GLY 56 N 0.33 1.99 -0.03 0.00 0.00 0.22 -2.56 107.32 107.27 1whj s GLY 56 Ca -0.00 -0.72 0.04 0.00 0.00 0.00 0.00 44.72 44.04 1whj s GLY 56 CO -0.00 0.79 -0.16 -0.42 0.00 0.00 0.00 173.10 173.31 1whj s ILE 57 N 1.55 1.29 -0.44 0.90 1.09 -0.79 0.63 121.20 125.43 1whj s ILE 57 Ca 0.15 -0.67 -0.16 0.00 -1.10 0.00 0.00 60.65 58.87 1whj s ILE 57 Cb -0.15 -1.10 0.04 0.00 -1.06 0.00 0.00 42.46 40.19 1whj s ILE 57 CO 0.08 0.37 0.38 -0.70 -0.10 0.00 0.00 174.94 174.98 1whj s GLU 58 N -0.16 3.01 0.54 2.79 -6.30 0.80 -1.85 118.70 117.53 1whj s GLU 58 Ca 0.01 -1.05 -0.20 0.00 -2.50 0.00 0.00 54.97 51.24 1whj s GLU 58 Cb -0.09 -4.03 -0.06 0.00 0.00 0.00 0.00 34.13 29.96 1whj s GLU 58 CO 0.01 -0.89 1.16 -0.51 0.02 0.00 0.00 175.26 175.05 1whj s LEU 59 N 1.84 3.77 0.20 2.70 1.43 0.13 -1.66 118.68 127.09 1whj s LEU 59 Ca 0.07 2.26 0.03 0.00 -1.03 0.00 0.00 54.13 55.46 1whj s LEU 59 Cb -0.20 -4.53 0.11 0.00 0.03 0.00 0.00 46.19 41.60 1whj s LEU 59 CO 0.10 -1.27 1.46 0.44 0.23 0.00 0.00 176.35 177.31 1whj h ASP 60 N 1.25 0.29 -2.76 2.29 3.32 -1.86 -3.45 116.42 115.50 1whj h ASP 60 Ca -0.50 -0.20 -0.59 0.00 0.02 0.00 0.00 57.03 55.76 1whj h ASP 60 Cb 1.27 -0.09 -0.10 0.00 0.22 0.00 0.00 39.33 40.63 1whj h ASP 60 CO 0.57 0.93 -0.63 -1.61 -1.72 0.00 0.00 179.24 176.78 1whj s GLU 61 N -3.50 2.51 -0.94 3.56 2.02 -1.26 -5.04 118.70 116.06 1whj s GLU 61 Ca -0.04 -1.08 -0.24 0.00 0.02 0.00 0.00 54.97 53.63 1whj s GLU 61 Cb 0.11 -2.41 -0.05 0.00 0.10 0.00 0.00 34.13 31.88 1whj s GLU 61 CO 0.82 0.45 1.94 -1.25 0.02 0.00 0.00 175.26 177.24 1whj s PRO 62 N -3.07 2.56 -0.04 0.39 0.04 -1.26 -4.51 135.00 129.12 1whj s PRO 62 Ca 0.29 -0.40 0.11 0.00 0.04 0.00 0.00 61.00 61.04 1whj s PRO 62 Cb -0.09 -5.09 0.21 0.00 0.04 0.00 0.00 34.50 29.57 1whj s PRO 62 CO 0.20 -3.43 1.11 0.39 0.04 0.00 0.00 177.00 175.30 1whj n GLU 63 N 8.79 0.18 -3.77 4.56 1.02 -0.05 -4.95 120.64 126.42 1whj n GLU 63 Ca 0.41 -1.50 -0.21 0.00 -0.02 0.00 0.00 57.16 55.83 1whj n GLU 63 Cb 0.47 0.21 -0.04 0.00 -0.02 0.00 0.00 31.44 32.06 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 -1.51 1.96 -0.35 0.62 0.00 -0.25 -4.97 107.32 102.83 1whj s GLY 64 Ca 0.14 -1.79 0.07 0.00 0.00 0.00 0.00 44.72 43.14 1whj s GLY 64 CO -0.07 -1.66 1.62 0.28 0.00 0.00 0.00 173.10 173.27 1whj n LYS 65 N -1.40 2.00 -3.82 2.90 4.01 -1.18 -4.55 118.16 116.13 1whj n LYS 65 Ca 0.00 -3.16 -0.05 0.00 -0.51 0.00 0.00 58.31 54.59 1whj n LYS 65 Cb 0.61 -1.95 -0.00 0.00 -0.51 0.00 0.00 35.03 33.18 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -1.11 0.00 0.00 177.40 175.49 1whj s ASN 66 N -2.15 -0.12 -0.13 4.39 0.01 -0.84 -4.97 114.94 111.13 1whj s ASN 66 Ca 0.49 -0.66 0.19 0.00 -0.71 0.00 0.00 52.86 52.17 1whj s ASN 66 Cb 0.43 0.62 0.44 0.00 0.41 0.00 0.00 41.25 43.16 1whj s ASN 66 CO 0.03 -1.19 1.18 -0.46 -1.51 0.00 0.00 177.10 175.15 1whj n ASN 67 N -0.82 1.67 0.00 -1.22 0.23 -1.26 -2.44 115.26 111.41 1whj n ASN 67 Ca -0.05 -2.79 0.00 0.00 -0.53 0.00 0.00 54.58 51.20 1whj n ASN 67 Cb 0.60 -0.40 0.00 0.00 -2.08 0.00 0.00 39.78 37.90 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 -0.28 3.13 3.52 4.83 0.00 -1.26 -3.91 105.19 111.21 1whj n GLY 68 Ca 0.14 -0.98 -0.30 0.00 0.00 0.00 0.00 46.02 44.88 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 4.11 -0.34 1.61 1.04 -1.26 -3.30 113.70 115.56 1whj s SER 69 Ca 0.00 -0.41 0.04 0.00 0.48 0.00 0.00 55.95 56.06 1whj s SER 69 Cb 0.00 -0.72 0.10 0.00 0.10 0.00 0.00 66.02 65.50 1whj s SER 69 CO 0.00 0.22 0.05 -0.69 0.98 0.00 0.00 173.24 173.80 1whj s VAL 70 N -1.07 2.19 0.00 5.02 1.01 -0.68 -4.95 120.40 121.92 1whj s VAL 70 Ca 0.18 -2.29 0.00 0.00 0.00 0.00 0.00 61.98 59.87 1whj s VAL 70 Cb -0.11 -2.63 0.00 0.00 0.00 0.00 0.00 36.38 33.65 1whj s VAL 70 CO 0.09 -0.61 0.00 0.61 0.00 0.00 0.00 175.10 175.20 1whj n GLY 71 N 4.29 2.00 1.42 4.51 0.00 -1.26 -3.31 105.19 112.84 1whj n GLY 71 Ca 0.04 -0.41 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 7.32 1.92 -4.14 1.61 1.74 -1.26 -4.96 116.66 118.89 1whj n ARG 72 Ca 0.00 -3.16 -0.17 0.00 -0.77 0.00 0.00 57.85 53.75 1whj n ARG 72 Cb 0.00 -1.90 -0.15 0.00 -1.02 0.00 0.00 32.46 29.39 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 -3.27 0.42 0.07 1.55 1.01 -1.21 -5.15 120.40 113.81 1whj s VAL 73 Ca 0.48 -0.16 0.04 0.00 0.00 0.00 0.00 61.98 62.34 1whj s VAL 73 Cb 0.43 -0.40 -0.04 0.00 0.00 0.00 0.00 36.38 36.37 1whj s VAL 73 CO 0.02 0.15 -0.01 -1.58 0.00 0.00 0.00 175.10 173.68 1whj s GLN 74 N 0.27 2.56 0.05 2.72 2.00 -1.26 -1.69 119.66 124.31 1whj s GLN 74 Ca -0.03 -0.80 0.00 0.00 -2.00 0.00 0.00 55.36 52.53 1whj s GLN 74 Cb -0.07 -2.54 0.00 0.00 0.80 0.00 0.00 33.01 31.20 1whj s GLN 74 CO -0.00 0.56 0.00 0.66 -0.50 0.00 0.00 175.29 176.00 1whj n TYR 75 N 0.78 -0.37 -4.37 1.67 4.02 -1.24 -5.01 117.16 112.65 1whj n TYR 75 Ca -0.12 0.07 -0.20 0.00 -0.01 0.00 0.00 57.90 57.64 1whj n TYR 75 Cb 0.52 0.43 -0.15 0.00 -0.02 0.00 0.00 39.34 40.12 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 -1.17 0.91 -0.04 -0.72 -0.71 -1.21 -4.99 117.98 110.05 1whj s PHE 76 Ca 0.00 -0.22 -0.29 0.00 -1.04 0.00 0.00 56.93 55.38 1whj s PHE 76 Cb 0.00 -0.65 -0.03 0.00 -1.21 0.00 0.00 43.02 41.14 1whj s PHE 76 CO 0.00 -0.09 0.93 0.15 -1.34 0.00 0.00 175.22 174.87 1whj s LYS 77 N 0.19 4.50 0.15 1.99 3.01 -1.26 -4.06 119.74 124.25 1whj s LYS 77 Ca -0.03 1.30 -0.03 0.00 -1.01 0.00 0.00 55.97 56.20 1whj s LYS 77 Cb -0.08 -3.48 0.01 0.00 -1.01 0.00 0.00 37.83 33.27 1whj s LYS 77 CO 0.00 -0.10 0.24 0.00 0.51 0.00 0.00 175.35 176.01 1whj s ALA 79 N -1.82 3.26 0.28 0.00 0.00 -1.26 -4.73 121.76 117.49 1whj s ALA 79 Ca 0.10 -0.49 -0.29 0.00 0.00 0.00 0.00 51.96 51.27 1whj s ALA 79 Cb -0.01 -2.72 -0.10 0.00 0.00 0.00 0.00 23.12 20.29 1whj s ALA 79 CO 0.07 -0.65 1.39 -2.14 0.00 0.00 0.00 175.76 174.43 1whj s PRO 80 N -4.97 4.29 -1.75 0.00 0.02 -1.26 -2.62 135.00 128.71 1whj s PRO 80 Ca 0.52 2.27 0.00 0.00 0.02 0.00 0.00 61.00 63.82 1whj s PRO 80 Cb -0.11 -3.09 0.00 0.00 0.02 0.00 0.00 34.50 31.32 1whj s PRO 80 CO 0.47 -0.34 0.00 1.63 -0.33 0.00 0.00 177.00 178.43 1whj n LYS 81 N 1.75 -1.56 -0.00 5.54 5.02 -1.02 -4.83 118.16 123.05 1whj n LYS 81 Ca 0.04 0.99 -0.01 0.00 -2.02 0.00 0.00 58.31 57.32 1whj n LYS 81 Cb 0.41 -5.57 -0.00 0.00 -0.02 0.00 0.00 35.03 29.85 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 -3.83 0.00 -2.83 2.13 4.01 -1.08 -0.87 117.16 114.69 1whj n TYR 82 Ca -0.23 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.20 1whj n TYR 82 Cb 0.68 -0.04 -0.03 0.00 -0.31 0.00 0.00 39.34 39.64 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 -3.75 1.97 0.10 2.72 0.00 -1.07 -0.69 107.32 106.60 1whj s GLY 83 Ca -0.01 -0.17 -0.18 0.00 0.00 0.00 0.00 44.72 44.37 1whj s GLY 83 CO 0.02 0.03 0.44 -1.50 0.00 0.00 0.00 173.10 172.09 1whj s ILE 84 N -2.38 0.06 -0.27 0.90 2.07 -0.77 -1.98 121.20 118.83 1whj s ILE 84 Ca 0.52 -0.45 0.01 0.00 -1.41 0.00 0.00 60.65 59.31 1whj s ILE 84 Cb -0.10 -1.09 0.08 0.00 0.13 0.00 0.00 42.46 41.48 1whj s ILE 84 CO 0.31 -0.25 0.00 -0.36 -1.91 0.00 0.00 174.94 172.73 1whj s PHE 85 N -3.38 2.39 0.26 3.50 0.08 -1.26 -1.89 117.98 117.69 1whj s PHE 85 Ca 0.00 -1.91 0.11 0.00 0.12 0.00 0.00 56.93 55.25 1whj s PHE 85 Cb 0.01 -1.81 -0.05 0.00 -0.57 0.00 0.00 43.02 40.60 1whj s PHE 85 CO -0.09 -0.82 -0.11 0.00 -0.10 0.00 0.00 175.22 174.10 1whj s ALA 86 N 1.39 2.93 -0.13 5.36 0.00 -1.06 -4.90 121.76 125.35 1whj s ALA 86 Ca 0.01 -1.74 -0.30 0.00 0.00 0.00 0.00 51.96 49.93 1whj s ALA 86 Cb -0.18 -0.52 -0.08 0.00 0.00 0.00 0.00 23.12 22.34 1whj s ALA 86 CO -0.11 0.30 2.10 -2.30 0.00 0.00 0.00 175.76 175.75 1whj n PRO 87 N -0.64 2.23 -0.27 0.00 -0.02 -1.26 -1.41 135.00 133.64 1whj n PRO 87 Ca -0.06 0.72 0.08 0.00 -2.02 0.00 0.00 63.50 62.22 1whj n PRO 87 Cb 0.59 -3.04 0.22 0.00 -0.02 0.00 0.00 33.50 31.25 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 12.71 0.16 -2.27 2.45 5.85 0.46 1.58 115.31 136.24 1whj h LEU 88 Ca -0.44 0.14 0.04 0.00 0.84 0.00 0.00 57.88 58.47 1whj h LEU 88 Cb 1.25 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 42.43 1whj h LEU 88 CO 0.96 0.00 0.20 0.28 -0.34 0.00 0.00 178.44 179.54 1whj h SER 89 N 0.35 0.00 0.31 1.25 0.02 -1.89 0.62 113.55 114.21 1whj h SER 89 Ca 0.46 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.41 1whj h SER 89 Cb 0.80 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.34 1whj h SER 89 CO -0.50 0.00 -0.87 0.29 -1.14 0.00 0.00 176.83 174.62 1whj n LYS 90 N -3.62 0.11 -3.91 3.45 5.02 0.52 -4.85 118.16 114.88 1whj n LYS 90 Ca 0.01 -0.01 -0.36 0.00 -2.02 0.00 0.00 58.31 55.94 1whj n LYS 90 Cb 0.31 -1.53 -0.12 0.00 -0.02 0.00 0.00 35.03 33.67 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 -3.08 4.42 0.50 -0.18 1.01 0.22 0.69 121.20 124.78 1whj s ILE 91 Ca 0.07 -0.15 0.01 0.00 0.00 0.00 0.00 60.65 60.59 1whj s ILE 91 Cb 0.16 -3.03 -0.01 0.00 0.01 0.00 0.00 42.46 39.59 1whj s ILE 91 CO 0.79 0.39 0.04 -0.55 0.00 0.00 0.00 174.94 175.61 1whj s SER 92 N 1.12 3.86 0.55 3.58 0.15 -0.68 -4.83 113.70 117.45 1whj s SER 92 Ca 0.04 -1.70 -0.21 0.00 0.70 0.00 0.00 55.95 54.78 1whj s SER 92 Cb -0.14 0.63 -0.05 0.00 -1.71 0.00 0.00 66.02 64.75 1whj s SER 92 CO 0.03 -0.92 1.27 -0.75 1.20 0.00 0.00 173.24 174.06 1whj s LYS 93 N -3.84 3.15 0.58 5.44 2.20 -1.26 0.36 119.74 126.37 1whj s LYS 93 Ca 0.07 2.01 -0.20 0.00 -0.36 0.00 0.00 55.97 57.49 1whj s LYS 93 Cb 0.01 -2.14 -0.04 0.00 -1.51 0.00 0.00 37.83 34.15 1whj s LYS 93 CO 0.04 -1.11 1.25 -1.17 -0.36 0.00 0.00 175.35 174.00 1whj s LEU 94 N -3.68 3.71 0.43 5.43 2.96 -1.01 -4.41 118.68 122.12 1whj s LEU 94 Ca 0.73 2.50 -0.22 0.00 -0.22 0.00 0.00 54.13 56.92 1whj s LEU 94 Cb -0.35 -4.51 -0.10 0.00 0.50 0.00 0.00 46.19 41.73 1whj s LEU 94 CO 0.40 -1.61 0.99 -0.75 -1.32 0.00 0.00 176.35 174.06 1whj s LYS 95 N -3.20 4.12 0.11 1.98 2.47 -1.26 -4.99 119.74 118.97 1whj s LYS 95 Ca 0.76 1.27 -0.30 0.00 -1.56 0.00 0.00 55.97 56.13 1whj s LYS 95 Cb -0.33 -2.26 -0.07 0.00 -1.46 0.00 0.00 37.83 33.71 1whj s LYS 95 CO 0.37 -0.14 1.19 -0.51 0.16 0.00 0.00 175.35 176.43 1whj s ASP 96 N -1.98 7.10 0.47 1.43 1.01 -1.26 -4.75 116.67 118.69 1whj s ASP 96 Ca 0.62 2.09 0.00 0.00 0.71 0.00 0.00 52.55 55.97 1whj s ASP 96 Cb -0.14 -2.59 0.00 0.00 1.01 0.00 0.00 42.92 41.20 1whj s ASP 96 CO 0.18 -0.42 0.00 -1.20 0.21 0.00 0.00 175.17 173.94 1whj n SER 97 N 3.36 -8.02 0.00 0.27 7.64 -1.26 -5.07 113.62 110.54 1whj n SER 97 Ca 0.07 1.14 0.00 0.00 1.01 0.00 0.00 58.87 61.09 1whj n SER 97 Cb 0.46 -4.32 0.00 0.00 -1.01 0.00 0.00 64.21 59.34 1whj n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 98 N -0.82 -1.80 3.58 0.23 0.00 -1.26 -5.17 105.19 99.95 1whj n GLY 98 Ca 0.00 0.73 -0.32 0.00 0.00 0.00 0.00 46.02 46.43 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 -0.50 -3.68 1.61 -0.02 -1.26 -5.04 135.00 126.10 1whj n PRO 99 Ca 0.00 -0.09 -0.16 0.00 -2.02 0.00 0.00 63.50 61.23 1whj n PRO 99 Cb 0.00 -2.20 -0.16 0.00 -0.02 0.00 0.00 33.50 31.13 1whj n PRO 99 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whj s SER 100 N -2.42 0.63 -0.24 2.55 0.15 -1.26 -5.12 113.70 107.99 1whj s SER 100 Ca 0.64 0.31 0.02 0.00 0.70 0.00 0.00 55.95 57.61 1whj s SER 100 Cb -0.22 0.24 0.06 0.00 -1.71 0.00 0.00 66.02 64.38 1whj s SER 100 CO 0.61 -0.23 -0.08 -0.55 1.20 0.00 0.00 173.24 174.20 1whj s SER 101 N 2.11 4.04 0.00 5.45 0.15 -1.26 -5.36 113.70 118.82 1whj s SER 101 Ca 0.01 -1.24 0.00 0.00 0.70 0.00 0.00 55.95 55.43 1whj s SER 101 Cb -0.12 -1.32 0.00 0.00 -1.71 0.00 0.00 66.02 62.87 1whj s SER 101 CO -0.06 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 174.78