#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj h SER 2 N 0.00 0.15 -2.96 1.61 0.87 -2.08 -3.46 113.55 107.67 1whj h SER 2 Ca 0.00 -0.19 -0.15 0.00 -1.23 0.00 0.00 61.79 60.21 1whj h SER 2 Cb 0.00 -0.05 -0.29 0.00 -0.44 0.00 0.00 62.40 61.62 1whj h SER 2 CO 0.00 1.16 -0.41 -0.94 -0.53 0.00 0.00 176.83 176.11 1whj s SER 3 N -6.68 -0.17 0.00 6.23 1.04 -1.26 -4.99 113.70 107.87 1whj s SER 3 Ca -0.04 0.77 0.00 0.00 0.48 0.00 0.00 55.95 57.17 1whj s SER 3 Cb 0.08 0.84 0.00 0.00 0.10 0.00 0.00 66.02 67.04 1whj s SER 3 CO 0.84 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 175.46 1whj n GLY 4 N 4.84 0.62 1.58 7.32 0.00 -1.26 -5.07 105.19 113.22 1whj n GLY 4 Ca -0.15 -0.71 -0.01 0.00 0.00 0.00 0.00 46.02 45.15 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 0.11 -2.62 1.61 2.88 -1.26 -4.44 113.62 109.90 1whj n SER 5 Ca 0.00 -2.02 -0.04 0.00 -1.33 0.00 0.00 58.87 55.48 1whj n SER 5 Cb 0.00 -0.01 -0.03 0.00 -0.75 0.00 0.00 64.21 63.42 1whj n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1whj n SER 6 N 0.00 -3.04 0.00 -3.46 7.64 -1.26 -5.04 113.62 108.46 1whj n SER 6 Ca -0.08 1.36 0.00 0.00 1.01 0.00 0.00 58.87 61.15 1whj n SER 6 Cb 0.92 -5.23 0.00 0.00 -1.01 0.00 0.00 64.21 58.89 1whj n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 7 N 1.32 1.03 3.87 0.23 0.00 -1.26 -4.98 105.19 105.40 1whj n GLY 7 Ca -0.27 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.41 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 -1.12 4.34 0.25 0.99 1.02 -1.26 -5.00 118.68 117.89 1whj s LEU 8 Ca 0.00 0.75 0.09 0.00 0.02 0.00 0.00 54.13 54.99 1whj s LEU 8 Cb 0.00 -3.02 0.29 0.00 0.02 0.00 0.00 46.19 43.49 1whj s LEU 8 CO 0.00 0.16 1.58 1.55 0.02 0.00 0.00 176.35 179.65 1whj h PRO 9 N 3.60 0.04 -3.62 1.29 0.13 -2.04 -3.41 132.00 127.98 1whj h PRO 9 Ca -0.49 -0.03 -0.52 0.00 -0.87 0.00 0.00 66.00 64.09 1whj h PRO 9 Cb 1.19 0.01 -0.40 0.00 0.13 0.00 0.00 31.00 31.93 1whj h PRO 9 CO 0.67 0.67 -0.77 1.21 -0.23 0.00 0.00 178.00 179.56 1whj s ASN 10 N -6.85 2.91 -0.19 1.44 2.47 -1.26 -4.99 114.94 108.46 1whj s ASN 10 Ca -0.02 -0.81 0.18 0.00 0.42 0.00 0.00 52.86 52.64 1whj s ASN 10 Cb 0.12 -0.64 0.47 0.00 -1.45 0.00 0.00 41.25 39.75 1whj s ASN 10 CO 0.77 -0.29 1.16 -0.24 -3.72 0.00 0.00 177.10 174.78 1whj n SER 11 N 5.02 2.21 -4.63 -4.21 2.88 -1.26 -5.06 113.62 108.58 1whj n SER 11 Ca -0.09 -2.69 -0.42 0.00 -1.33 0.00 0.00 58.87 54.34 1whj n SER 11 Cb 0.47 -0.41 -0.04 0.00 -0.75 0.00 0.00 64.21 63.48 1whj n SER 11 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1whj s ASP 12 N -3.23 6.76 0.20 -3.46 2.15 -1.26 -4.63 116.67 113.20 1whj s ASP 12 Ca 0.36 0.83 0.00 0.00 0.43 0.00 0.00 52.55 54.17 1whj s ASP 12 Cb 0.37 -2.44 0.00 0.00 -0.30 0.00 0.00 42.92 40.55 1whj s ASP 12 CO -0.06 -0.64 0.00 1.57 -0.17 0.00 0.00 175.17 175.88 1whj n HIS 13 N 6.27 -3.13 -3.92 -5.34 -0.00 -1.26 -5.11 115.22 102.72 1whj n HIS 13 Ca 0.06 0.69 -0.36 0.00 0.46 0.00 0.00 57.72 58.58 1whj n HIS 13 Cb 0.48 1.95 -0.12 0.00 -0.12 0.00 0.00 29.99 32.18 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 4.36 -0.08 3.57 -4.23 -1.26 -4.96 115.64 111.03 1whj s THR 14 Ca 0.00 -0.17 0.20 0.00 -1.18 0.00 0.00 61.69 60.54 1whj s THR 14 Cb 0.00 -3.00 0.43 0.00 1.34 0.00 0.00 72.50 71.27 1whj s THR 14 CO 0.00 0.39 1.19 1.07 -0.54 0.00 0.00 174.62 176.73 1whj n THR 15 N 4.36 0.84 -0.54 3.99 5.66 -1.26 -4.73 114.28 122.59 1whj n THR 15 Ca -0.16 -1.86 0.00 0.00 -3.05 0.00 0.00 64.05 58.97 1whj n THR 15 Cb 0.52 0.54 0.00 0.00 -1.55 0.00 0.00 70.33 69.83 1whj n THR 15 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 1whj n SER 16 N -0.11 0.88 -0.02 1.09 7.64 -1.26 -4.63 113.62 117.20 1whj n SER 16 Ca 0.11 -1.42 -0.03 0.00 1.01 0.00 0.00 58.87 58.54 1whj n SER 16 Cb 0.98 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 64.15 1whj n SER 16 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1whj n ARG 17 N -0.21 1.80 0.06 1.43 0.63 -1.26 -4.66 116.66 114.45 1whj n ARG 17 Ca 0.00 0.01 -0.06 0.00 -0.92 0.00 0.00 57.85 56.88 1whj n ARG 17 Cb 0.36 -1.11 -0.11 0.00 0.45 0.00 0.00 32.46 32.06 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1whj h ALA 18 N 0.11 0.43 -0.89 5.13 0.00 -1.87 -3.05 119.26 119.12 1whj h ALA 18 Ca -0.12 -0.91 0.05 0.00 0.00 0.00 0.00 54.91 53.93 1whj h ALA 18 Cb 1.23 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 18.87 1whj h ALA 18 CO -0.01 1.21 0.57 0.52 0.00 0.00 0.00 179.25 181.54 1whj h MET 19 N 0.00 1.04 0.02 0.00 2.86 -1.83 0.40 114.93 117.43 1whj h MET 19 Ca -0.04 -0.06 -0.22 0.00 -2.06 0.00 0.00 59.70 57.33 1whj h MET 19 Cb 1.75 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 33.15 1whj h MET 19 CO 0.12 0.69 -1.01 -0.07 1.06 0.00 0.00 176.91 177.69 1whj h LEU 20 N 1.07 0.09 -0.08 1.22 3.38 -1.83 -2.98 115.31 116.18 1whj h LEU 20 Ca 0.37 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 58.20 1whj h LEU 20 Cb 0.09 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 1whj h LEU 20 CO -0.15 1.04 -0.13 0.74 0.09 0.00 0.00 178.44 180.04 1whj h THR 21 N 0.02 1.40 0.99 0.22 2.02 -1.26 0.88 112.91 117.17 1whj h THR 21 Ca -0.03 -1.38 -0.05 0.00 0.77 0.00 0.00 66.41 65.71 1whj h THR 21 Cb 1.75 2.12 0.01 0.00 -1.74 0.00 0.00 68.15 70.30 1whj h THR 21 CO 0.14 0.39 -0.48 0.28 0.37 0.00 0.00 175.52 176.22 1whj h SER 22 N -0.24 -1.12 0.09 4.18 0.02 -0.32 -2.85 113.55 113.30 1whj h SER 22 Ca 0.01 0.04 -0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1whj h SER 22 Cb 0.69 0.29 -0.00 0.00 0.14 0.00 0.00 62.40 63.51 1whj h SER 22 CO 0.03 -0.80 -0.10 -0.07 -1.14 0.00 0.00 176.83 174.75 1whj h LEU 23 N -1.34 0.02 0.00 5.07 3.38 -1.64 -3.46 115.31 117.34 1whj h LEU 23 Ca -0.14 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1whj h LEU 23 Cb 1.02 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.76 1whj h LEU 23 CO 0.22 0.12 0.00 0.61 0.09 0.00 0.00 178.44 179.48 1whj n GLY 24 N -1.23 1.45 3.95 0.83 0.00 0.22 -4.84 105.19 105.57 1whj n GLY 24 Ca -0.02 -0.30 -0.24 0.00 0.00 0.00 0.00 46.02 45.46 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 3.46 -0.13 0.99 1.43 0.28 -4.97 118.68 119.74 1whj s LEU 25 Ca 0.00 0.33 -0.19 0.00 -1.03 0.00 0.00 54.13 53.25 1whj s LEU 25 Cb 0.00 -3.19 0.05 0.00 0.03 0.00 0.00 46.19 43.07 1whj s LEU 25 CO 0.00 -0.90 0.49 -0.54 0.23 0.00 0.00 176.35 175.63 1whj s LYS 26 N -4.72 0.66 0.20 1.70 1.02 -1.26 -4.53 119.74 112.81 1whj s LYS 26 Ca 0.52 0.46 -0.32 0.00 0.02 0.00 0.00 55.97 56.65 1whj s LYS 26 Cb -0.10 0.31 -0.12 0.00 -0.52 0.00 0.00 37.83 37.40 1whj s LYS 26 CO 0.40 -0.13 1.74 1.28 -0.92 0.00 0.00 175.35 177.72 1whj n LEU 27 N 2.26 4.01 0.00 3.17 4.77 -1.26 -1.84 117.00 128.11 1whj n LEU 27 Ca -0.16 1.05 0.00 0.00 -0.03 0.00 0.00 56.01 56.87 1whj n LEU 27 Cb 0.56 -1.57 0.00 0.00 -2.33 0.00 0.00 43.42 40.08 1whj n LEU 27 CO 0.14 0.19 0.00 0.61 -1.33 0.00 0.00 177.39 177.00 1whj n GLY 28 N 4.01 2.99 3.58 -0.72 0.00 -1.12 -5.05 105.19 108.88 1whj n GLY 28 Ca 0.16 -0.04 -0.30 0.00 0.00 0.00 0.00 46.02 45.84 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 0.92 0.79 0.05 1.61 1.01 -0.77 -4.65 116.67 115.64 1whj s ASP 29 Ca 0.00 0.64 -0.18 0.00 0.71 0.00 0.00 52.55 53.72 1whj s ASP 29 Cb 0.00 -0.88 -0.06 0.00 1.01 0.00 0.00 42.92 42.99 1whj s ASP 29 CO 0.00 -4.20 0.52 -0.13 0.21 0.00 0.00 175.17 171.57 1whj s ARG 30 N -5.39 4.12 0.44 8.23 1.81 -1.26 -2.38 118.95 124.52 1whj s ARG 30 Ca 0.71 0.64 0.03 0.00 -1.72 0.00 0.00 55.73 55.39 1whj s ARG 30 Cb -0.10 -3.24 -0.02 0.00 -0.45 0.00 0.00 34.95 31.15 1whj s ARG 30 CO 0.56 0.64 0.11 0.14 -0.68 0.00 0.00 175.30 176.07 1whj s VAL 31 N -1.05 0.67 -0.17 3.52 -7.23 -0.24 -3.27 120.40 112.63 1whj s VAL 31 Ca 0.27 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.40 1whj s VAL 31 Cb -0.19 -2.25 0.08 0.00 0.56 0.00 0.00 36.38 34.59 1whj s VAL 31 CO 0.17 0.00 0.29 0.54 -0.31 0.00 0.00 175.10 175.79 1whj s VAL 32 N -3.11 -0.46 -0.17 1.32 0.11 0.15 -2.59 120.40 115.65 1whj s VAL 32 Ca 0.18 0.15 -0.29 0.00 -2.93 0.00 0.00 61.98 59.08 1whj s VAL 32 Cb 0.02 -0.57 -0.01 0.00 -1.53 0.00 0.00 36.38 34.29 1whj s VAL 32 CO 0.12 0.02 1.20 -0.63 -3.33 0.00 0.00 175.10 172.48 1whj s ILE 33 N 2.45 4.38 -1.90 7.04 1.01 0.49 -1.38 121.20 133.28 1whj s ILE 33 Ca 0.03 1.67 0.00 0.00 0.00 0.00 0.00 60.65 62.36 1whj s ILE 33 Cb -0.13 -4.08 0.00 0.00 0.01 0.00 0.00 42.46 38.26 1whj s ILE 33 CO -0.11 -0.13 0.00 0.00 0.00 0.00 0.00 174.94 174.70 1whj n ALA 34 N 6.35 -0.53 -2.78 9.38 0.00 0.51 -1.80 120.51 131.65 1whj n ALA 34 Ca 0.13 0.22 -0.20 0.00 0.00 0.00 0.00 53.44 53.59 1whj n ALA 34 Cb 0.45 -2.15 0.01 0.00 0.00 0.00 0.00 19.45 17.77 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 -0.82 -0.51 2.00 0.00 0.00 -1.19 -4.76 105.19 99.91 1whj n GLY 35 Ca -0.23 0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -3.43 0.00 -2.08 1.61 6.02 -0.74 -5.08 117.38 113.67 1whj n GLN 36 Ca -0.14 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.43 1whj n GLN 36 Cb 0.62 0.00 -0.03 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 -1.39 4.26 -0.07 -1.09 1.02 -0.86 -4.84 119.74 116.77 1whj s LYS 37 Ca 0.00 2.15 -0.11 0.00 0.02 0.00 0.00 55.97 58.03 1whj s LYS 37 Cb 0.00 -3.45 -0.05 0.00 -0.52 0.00 0.00 37.83 33.81 1whj s LYS 37 CO 0.00 -0.59 0.28 0.08 -0.92 0.00 0.00 175.35 174.20 1whj s VAL 38 N 2.01 5.26 0.11 3.17 1.01 -1.26 -0.38 120.40 130.32 1whj s VAL 38 Ca 0.68 0.54 -0.26 0.00 0.00 0.00 0.00 61.98 62.94 1whj s VAL 38 Cb -0.37 -3.57 0.08 0.00 0.00 0.00 0.00 36.38 32.52 1whj s VAL 38 CO 0.30 0.57 0.98 -0.83 0.00 0.00 0.00 175.10 176.12 1whj s GLY 39 N -0.85 -0.29 -0.26 4.51 0.00 -1.07 -4.43 107.32 104.93 1whj s GLY 39 Ca 0.19 0.35 -0.10 0.00 0.00 0.00 0.00 44.72 45.16 1whj s GLY 39 CO 0.08 0.08 0.16 -1.59 0.00 0.00 0.00 173.10 171.83 1whj s THR 40 N -3.16 5.18 0.11 0.90 2.01 -1.06 -1.08 115.64 118.55 1whj s THR 40 Ca 0.11 0.12 -0.31 0.00 0.31 0.00 0.00 61.69 61.93 1whj s THR 40 Cb -0.01 -3.45 -0.10 0.00 0.01 0.00 0.00 72.50 68.96 1whj s THR 40 CO -0.00 0.29 1.77 -0.22 -0.69 0.00 0.00 174.62 175.76 1whj s LEU 41 N 1.53 4.39 -0.00 4.42 2.96 -1.00 -1.47 118.68 129.51 1whj s LEU 41 Ca 0.07 2.68 -0.00 0.00 -0.22 0.00 0.00 54.13 56.66 1whj s LEU 41 Cb -0.15 -3.57 -0.00 0.00 0.50 0.00 0.00 46.19 42.97 1whj s LEU 41 CO 0.08 -0.96 -0.00 0.54 -1.32 0.00 0.00 176.35 174.69 1whj n ARG 42 N 5.50 0.00 -4.23 1.98 5.12 -0.36 -2.77 116.66 121.90 1whj n ARG 42 Ca 0.17 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.93 1whj n ARG 42 Cb 0.39 -0.91 -0.11 0.00 -1.16 0.00 0.00 32.46 30.67 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 -2.00 1.27 -0.25 -1.55 2.19 -0.44 -4.88 117.98 112.33 1whj s PHE 43 Ca -0.00 -0.66 -0.19 0.00 0.33 0.00 0.00 56.93 56.42 1whj s PHE 43 Cb 0.00 -0.66 0.07 0.00 -1.31 0.00 0.00 43.02 41.12 1whj s PHE 43 CO 0.00 0.09 0.63 0.00 1.83 0.00 0.00 175.22 177.77 1whj n GLY 45 N 3.48 0.04 3.12 0.00 0.00 -0.54 -5.01 105.19 106.27 1whj n GLY 45 Ca -0.17 -0.22 -0.20 0.00 0.00 0.00 0.00 46.02 45.42 1whj n GLY 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1whj s THR 46 N 0.00 1.04 0.46 2.61 -4.23 -1.26 -1.09 115.64 113.17 1whj s THR 46 Ca 0.00 -0.85 0.06 0.00 -1.18 0.00 0.00 61.69 59.73 1whj s THR 46 Cb 0.00 -0.93 0.02 0.00 1.34 0.00 0.00 72.50 72.93 1whj s THR 46 CO 0.00 0.08 0.63 0.42 -0.54 0.00 0.00 174.62 175.21 1whj s THR 47 N -0.69 2.88 -0.19 3.99 -4.23 -1.26 -4.90 115.64 111.25 1whj s THR 47 Ca 0.02 -0.92 0.14 0.00 -1.18 0.00 0.00 61.69 59.75 1whj s THR 47 Cb -0.07 -2.97 -0.21 0.00 1.34 0.00 0.00 72.50 70.59 1whj s THR 47 CO 0.01 0.00 0.02 -0.62 -0.54 0.00 0.00 174.62 173.49 1whj n GLU 48 N -1.99 0.97 0.12 3.99 -0.58 -1.26 -4.51 120.64 117.38 1whj n GLU 48 Ca 0.08 0.01 -0.21 0.00 -0.42 0.00 0.00 57.16 56.63 1whj n GLU 48 Cb 0.59 -1.46 -0.15 0.00 -0.57 0.00 0.00 31.44 29.85 1whj n GLU 48 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1whj h PHE 49 N 0.00 0.75 -6.19 -0.32 -5.15 -1.96 -3.47 116.94 100.60 1whj h PHE 49 Ca -0.49 -0.55 -0.44 0.00 -0.20 0.00 0.00 57.97 56.29 1whj h PHE 49 Cb 2.06 -0.03 0.01 0.00 0.22 0.00 0.00 35.95 38.22 1whj h PHE 49 CO 0.00 1.47 -0.09 0.00 -2.00 0.00 0.00 178.31 177.69 1whj n ALA 50 N -2.67 1.04 -2.74 12.09 0.00 -1.26 -5.13 120.51 121.83 1whj n ALA 50 Ca -0.15 -1.87 -0.26 0.00 0.00 0.00 0.00 53.44 51.16 1whj n ALA 50 Cb 1.07 0.56 -0.16 0.00 0.00 0.00 0.00 19.45 20.92 1whj n ALA 50 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1whj s SER 51 N -4.13 2.15 0.00 0.00 0.15 -1.26 -4.62 113.70 105.99 1whj s SER 51 Ca 0.50 -0.34 0.00 0.00 0.70 0.00 0.00 55.95 56.80 1whj s SER 51 Cb -0.04 -0.46 0.00 0.00 -1.71 0.00 0.00 66.02 63.81 1whj s SER 51 CO 0.31 0.18 0.00 0.61 1.20 0.00 0.00 173.24 175.55 1whj n GLY 52 N 2.94 -1.31 3.63 9.45 0.00 -1.26 -4.92 105.19 113.72 1whj n GLY 52 Ca -0.17 -2.11 -0.43 0.00 0.00 0.00 0.00 46.02 43.32 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 0.00 4.02 0.37 1.61 1.11 -1.26 -4.13 119.66 121.38 1whj s GLN 53 Ca 0.00 0.88 0.07 0.00 0.01 0.00 0.00 55.36 56.32 1whj s GLN 53 Cb 0.00 -3.74 -0.07 0.00 -1.01 0.00 0.00 33.01 28.19 1whj s GLN 53 CO 0.00 -0.82 -0.02 -1.58 0.01 0.00 0.00 175.29 172.88 1whj s TRP 54 N 3.38 2.38 -0.10 0.91 0.52 -0.25 -0.42 118.94 125.37 1whj s TRP 54 Ca 0.40 -0.66 -0.08 0.00 0.02 0.00 0.00 56.10 55.78 1whj s TRP 54 Cb -0.13 -1.57 0.03 0.00 -1.15 0.00 0.00 33.47 30.65 1whj s TRP 54 CO 0.14 0.42 0.25 0.00 0.02 0.00 0.00 176.95 177.79 1whj s ALA 55 N -2.78 -0.62 -0.51 0.98 0.00 -0.06 -1.47 121.76 117.30 1whj s ALA 55 Ca 0.34 0.78 -0.19 0.00 0.00 0.00 0.00 51.96 52.89 1whj s ALA 55 Cb 0.07 -0.46 0.06 0.00 0.00 0.00 0.00 23.12 22.79 1whj s ALA 55 CO 0.17 -0.14 0.63 0.20 0.00 0.00 0.00 175.76 176.62 1whj s GLY 56 N 0.35 1.77 0.11 0.00 0.00 -0.42 -2.00 107.32 107.14 1whj s GLY 56 Ca -0.02 -1.77 0.03 0.00 0.00 0.00 0.00 44.72 42.97 1whj s GLY 56 CO -0.01 1.48 0.11 -0.42 0.00 0.00 0.00 173.10 174.26 1whj s ILE 57 N 2.64 4.59 -0.39 0.90 1.01 -0.11 -1.23 121.20 128.62 1whj s ILE 57 Ca 0.15 -0.84 -0.02 0.00 0.00 0.00 0.00 60.65 59.94 1whj s ILE 57 Cb -0.19 -3.26 0.10 0.00 0.01 0.00 0.00 42.46 39.12 1whj s ILE 57 CO 0.12 0.05 0.16 -0.70 0.00 0.00 0.00 174.94 174.56 1whj s GLU 58 N -2.64 2.05 0.43 2.79 -6.30 -0.54 -0.57 118.70 113.92 1whj s GLU 58 Ca 0.30 -1.72 -0.25 0.00 -2.50 0.00 0.00 54.97 50.80 1whj s GLU 58 Cb -0.12 -3.50 -0.08 0.00 0.00 0.00 0.00 34.13 30.44 1whj s GLU 58 CO 0.23 -0.98 1.33 -0.51 0.02 0.00 0.00 175.26 175.35 1whj s LEU 59 N 1.15 4.15 0.28 2.70 1.43 -0.65 -2.55 118.68 125.18 1whj s LEU 59 Ca 0.06 2.72 0.07 0.00 -1.03 0.00 0.00 54.13 55.95 1whj s LEU 59 Cb -0.22 -3.96 0.40 0.00 0.03 0.00 0.00 46.19 42.44 1whj s LEU 59 CO -0.04 -1.00 1.65 0.44 0.23 0.00 0.00 176.35 177.64 1whj h ASP 60 N 2.45 0.18 -2.83 2.29 5.19 -1.86 -3.44 116.42 118.41 1whj h ASP 60 Ca -0.50 -0.09 -0.59 0.00 -0.62 0.00 0.00 57.03 55.23 1whj h ASP 60 Cb 1.26 -0.05 -0.08 0.00 0.18 0.00 0.00 39.33 40.63 1whj h ASP 60 CO 0.62 0.66 -0.60 -1.61 -3.12 0.00 0.00 179.24 175.19 1whj s GLU 61 N -3.92 2.75 -0.98 3.56 8.01 -1.26 -5.03 118.70 121.84 1whj s GLU 61 Ca -0.03 -0.91 -0.25 0.00 0.01 0.00 0.00 54.97 53.79 1whj s GLU 61 Cb 0.13 -2.57 -0.09 0.00 -4.31 0.00 0.00 34.13 27.28 1whj s GLU 61 CO 0.77 0.49 2.05 -1.25 0.01 0.00 0.00 175.26 177.33 1whj s PRO 62 N -2.95 2.21 -0.04 0.39 0.04 -1.26 -4.48 135.00 128.91 1whj s PRO 62 Ca 0.30 -0.39 0.15 0.00 0.04 0.00 0.00 61.00 61.09 1whj s PRO 62 Cb -0.10 -5.05 0.27 0.00 0.04 0.00 0.00 34.50 29.65 1whj s PRO 62 CO 0.22 -3.98 1.12 0.39 0.04 0.00 0.00 177.00 174.79 1whj n GLU 63 N 8.62 0.21 -3.68 4.56 1.02 -1.02 -4.94 120.64 125.41 1whj n GLU 63 Ca 0.43 -1.67 -0.21 0.00 -0.02 0.00 0.00 57.16 55.69 1whj n GLU 63 Cb 0.46 0.10 -0.03 0.00 -0.02 0.00 0.00 31.44 31.95 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 -1.69 1.85 -0.27 0.62 0.00 -1.14 -4.91 107.32 101.77 1whj s GLY 64 Ca 0.19 -1.69 0.09 0.00 0.00 0.00 0.00 44.72 43.31 1whj s GLY 64 CO -0.09 -1.58 1.37 0.28 0.00 0.00 0.00 173.10 173.08 1whj n LYS 65 N -1.46 1.90 -3.37 2.90 5.02 -1.11 -4.34 118.16 117.70 1whj n LYS 65 Ca 0.00 -3.32 -0.07 0.00 -2.02 0.00 0.00 58.31 52.91 1whj n LYS 65 Cb 0.60 -1.80 0.02 0.00 -0.02 0.00 0.00 35.03 33.84 1whj n LYS 65 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 1whj n ASN 66 N -1.09 -1.85 -1.26 4.39 3.02 -1.11 -5.01 115.26 112.35 1whj n ASN 66 Ca 0.30 -2.23 0.04 0.00 -0.03 0.00 0.00 54.58 52.65 1whj n ASN 66 Cb 0.91 3.07 0.09 0.00 -0.61 0.00 0.00 39.78 43.24 1whj n ASN 66 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1whj n ASN 67 N -1.40 1.41 0.00 6.41 0.23 -1.26 -2.28 115.26 118.37 1whj n ASN 67 Ca -0.06 -2.74 0.00 0.00 -0.53 0.00 0.00 54.58 51.25 1whj n ASN 67 Cb 0.50 -0.39 0.00 0.00 -2.08 0.00 0.00 39.78 37.81 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 -0.17 2.94 3.24 4.83 0.00 -1.26 -4.07 105.19 110.70 1whj n GLY 68 Ca 0.12 -0.20 -0.20 0.00 0.00 0.00 0.00 46.02 45.73 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 0.67 2.14 -0.12 1.61 1.04 -1.25 -2.22 113.70 115.57 1whj s SER 69 Ca 0.00 -0.71 -0.00 0.00 0.48 0.00 0.00 55.95 55.72 1whj s SER 69 Cb 0.00 -0.09 0.02 0.00 0.10 0.00 0.00 66.02 66.05 1whj s SER 69 CO 0.00 -0.04 -0.10 -0.69 0.98 0.00 0.00 173.24 173.38 1whj s VAL 70 N -1.52 1.23 0.00 5.02 1.01 -0.68 -4.99 120.40 120.47 1whj s VAL 70 Ca 0.05 -0.42 0.00 0.00 0.00 0.00 0.00 61.98 61.61 1whj s VAL 70 Cb -0.08 -1.20 0.00 0.00 0.00 0.00 0.00 36.38 35.10 1whj s VAL 70 CO 0.04 0.40 0.00 0.61 0.00 0.00 0.00 175.10 176.15 1whj n GLY 71 N 4.82 3.66 2.14 4.51 0.00 -1.26 -1.74 105.19 117.32 1whj n GLY 71 Ca -0.15 -0.06 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 13.86 2.16 -4.61 1.61 1.74 -1.26 -4.90 116.66 125.25 1whj n ARG 72 Ca 0.00 -2.78 -0.22 0.00 -0.77 0.00 0.00 57.85 54.08 1whj n ARG 72 Cb 0.00 -2.09 -0.15 0.00 -1.02 0.00 0.00 32.46 29.20 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 -3.05 1.07 -0.09 1.55 1.01 -0.71 -5.14 120.40 115.04 1whj s VAL 73 Ca 0.53 -0.56 0.02 0.00 0.00 0.00 0.00 61.98 61.97 1whj s VAL 73 Cb 0.44 -0.91 -0.02 0.00 0.00 0.00 0.00 36.38 35.89 1whj s VAL 73 CO 0.10 0.31 -0.14 -1.58 0.00 0.00 0.00 175.10 173.79 1whj s GLN 74 N -0.13 2.99 0.09 2.72 2.00 -1.26 -1.69 119.66 124.39 1whj s GLN 74 Ca 0.02 -0.70 -0.00 0.00 -2.00 0.00 0.00 55.36 52.67 1whj s GLN 74 Cb -0.07 -2.50 -0.00 0.00 0.80 0.00 0.00 33.01 31.23 1whj s GLN 74 CO 0.00 0.38 -0.00 0.66 -0.50 0.00 0.00 175.29 175.83 1whj n TYR 75 N 3.02 0.00 -3.93 1.67 4.02 -1.20 -5.02 117.16 115.72 1whj n TYR 75 Ca -0.18 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.62 1whj n TYR 75 Cb 0.52 -0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.77 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 -1.92 0.31 -0.16 -0.72 -0.71 -0.94 -4.90 117.98 108.95 1whj s PHE 76 Ca -0.00 -0.72 -0.09 0.00 -1.04 0.00 0.00 56.93 55.08 1whj s PHE 76 Cb 0.00 -0.10 -0.05 0.00 -1.21 0.00 0.00 43.02 41.66 1whj s PHE 76 CO 0.00 -0.60 0.15 0.15 -1.34 0.00 0.00 175.22 173.58 1whj s LYS 77 N -3.92 3.82 0.14 1.99 -0.14 -1.26 -3.96 119.74 116.40 1whj s LYS 77 Ca 0.11 -0.15 -0.07 0.00 -1.36 0.00 0.00 55.97 54.50 1whj s LYS 77 Cb 0.05 -3.30 0.03 0.00 -1.68 0.00 0.00 37.83 32.92 1whj s LYS 77 CO -0.06 0.54 0.35 0.00 -0.76 0.00 0.00 175.35 175.42 1whj s ALA 79 N -1.43 3.52 0.26 0.00 0.00 -1.26 -4.79 121.76 118.05 1whj s ALA 79 Ca 0.07 -0.58 -0.30 0.00 0.00 0.00 0.00 51.96 51.15 1whj s ALA 79 Cb -0.02 -2.41 -0.11 0.00 0.00 0.00 0.00 23.12 20.58 1whj s ALA 79 CO 0.04 -0.09 1.57 -2.14 0.00 0.00 0.00 175.76 175.14 1whj s PRO 80 N -4.25 4.17 -1.23 0.00 0.02 -1.26 -2.92 135.00 129.53 1whj s PRO 80 Ca 0.45 2.49 -0.01 0.00 0.02 0.00 0.00 61.00 63.94 1whj s PRO 80 Cb -0.10 -3.07 0.00 0.00 0.02 0.00 0.00 34.50 31.35 1whj s PRO 80 CO 0.37 -0.59 1.00 1.63 -0.33 0.00 0.00 177.00 179.08 1whj n LYS 81 N 2.66 -6.65 0.00 5.54 5.02 -0.96 -4.89 118.16 118.88 1whj n LYS 81 Ca 0.09 0.83 0.00 0.00 -2.02 0.00 0.00 58.31 57.21 1whj n LYS 81 Cb 0.38 -5.81 0.00 0.00 -0.02 0.00 0.00 35.03 29.58 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 -4.26 0.00 -2.43 2.13 4.01 -1.15 -2.43 117.16 113.03 1whj n TYR 82 Ca -0.25 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.19 1whj n TYR 82 Cb 0.66 0.27 -0.01 0.00 -0.31 0.00 0.00 39.34 39.95 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 -4.38 1.78 0.05 2.72 0.00 -1.25 -1.64 107.32 104.61 1whj s GLY 83 Ca 0.00 -0.16 -0.23 0.00 0.00 0.00 0.00 44.72 44.33 1whj s GLY 83 CO 0.00 0.06 0.54 -1.50 0.00 0.00 0.00 173.10 172.20 1whj s ILE 84 N -2.74 0.02 -0.08 0.90 2.07 0.26 -2.74 121.20 118.90 1whj s ILE 84 Ca 0.53 -0.21 -0.00 0.00 -1.41 0.00 0.00 60.65 59.56 1whj s ILE 84 Cb -0.10 -0.98 -0.03 0.00 0.13 0.00 0.00 42.46 41.47 1whj s ILE 84 CO 0.41 -0.11 -0.05 -0.36 -1.91 0.00 0.00 174.94 172.91 1whj s PHE 85 N -2.52 2.99 0.04 3.50 0.40 -1.26 -0.93 117.98 120.20 1whj s PHE 85 Ca -0.05 0.02 -0.08 0.00 -0.60 0.00 0.00 56.93 56.22 1whj s PHE 85 Cb -0.01 -1.75 -0.00 0.00 0.51 0.00 0.00 43.02 41.77 1whj s PHE 85 CO -0.02 0.32 0.16 0.00 0.70 0.00 0.00 175.22 176.38 1whj s ALA 86 N -0.69 -0.26 0.01 5.36 0.00 -0.85 -4.93 121.76 120.40 1whj s ALA 86 Ca 0.11 -0.38 -0.34 0.00 0.00 0.00 0.00 51.96 51.35 1whj s ALA 86 Cb -0.11 0.28 -0.12 0.00 0.00 0.00 0.00 23.12 23.16 1whj s ALA 86 CO 0.02 -0.35 1.78 -2.30 0.00 0.00 0.00 175.76 174.91 1whj n PRO 87 N 0.70 2.21 -0.26 0.00 -0.02 -1.26 -0.88 135.00 135.49 1whj n PRO 87 Ca -0.19 0.81 0.06 0.00 -2.02 0.00 0.00 63.50 62.16 1whj n PRO 87 Cb 0.59 -2.63 0.19 0.00 -0.02 0.00 0.00 33.50 31.63 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 8.13 -0.00 -2.22 2.45 5.85 -0.98 1.58 115.31 130.12 1whj h LEU 88 Ca -0.47 0.15 0.05 0.00 0.84 0.00 0.00 57.88 58.46 1whj h LEU 88 Cb 1.26 0.21 -0.01 0.00 0.37 0.00 0.00 40.66 42.50 1whj h LEU 88 CO 0.93 -0.06 0.24 -1.28 -0.34 0.00 0.00 178.44 177.93 1whj h SER 89 N 0.26 0.00 0.62 1.25 0.87 -1.89 0.83 113.55 115.49 1whj h SER 89 Ca 0.43 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.99 1whj h SER 89 Cb 0.75 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.71 1whj h SER 89 CO -0.53 0.00 -0.66 0.29 -0.53 0.00 0.00 176.83 175.40 1whj n LYS 90 N -3.64 0.17 -2.94 2.24 4.76 0.53 -4.83 118.16 114.44 1whj n LYS 90 Ca 0.02 0.03 -0.41 0.00 -2.87 0.00 0.00 58.31 55.08 1whj n LYS 90 Cb 0.36 -1.59 -0.05 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 -3.10 4.88 0.44 -0.18 -1.09 0.29 -0.36 121.20 122.08 1whj s ILE 91 Ca 0.08 1.49 0.03 0.00 -2.23 0.00 0.00 60.65 60.02 1whj s ILE 91 Cb 0.15 -4.08 -0.03 0.00 -1.58 0.00 0.00 42.46 36.92 1whj s ILE 91 CO 0.73 -0.02 0.05 -0.44 -1.23 0.00 0.00 174.94 174.03 1whj s SER 92 N 1.30 3.42 0.40 3.58 0.01 -0.48 -4.91 113.70 117.01 1whj s SER 92 Ca 0.34 -1.58 -0.10 0.00 1.31 0.00 0.00 55.95 55.92 1whj s SER 92 Cb -0.16 0.29 -0.06 0.00 0.21 0.00 0.00 66.02 66.30 1whj s SER 92 CO 0.09 -0.78 0.77 -0.75 0.41 0.00 0.00 173.24 172.98 1whj s LYS 93 N -3.80 3.78 0.06 12.44 2.20 -1.26 0.29 119.74 133.45 1whj s LYS 93 Ca 0.20 0.47 -0.04 0.00 -0.36 0.00 0.00 55.97 56.24 1whj s LYS 93 Cb 0.04 -2.39 -0.05 0.00 -1.51 0.00 0.00 37.83 33.92 1whj s LYS 93 CO 0.11 -0.03 0.28 -1.17 -0.36 0.00 0.00 175.35 174.17 1whj s LEU 94 N -3.83 4.34 -0.23 5.43 2.96 -1.20 -4.61 118.68 121.53 1whj s LEU 94 Ca 0.51 0.47 -0.03 0.00 -0.22 0.00 0.00 54.13 54.87 1whj s LEU 94 Cb -0.10 -2.94 0.07 0.00 0.50 0.00 0.00 46.19 43.72 1whj s LEU 94 CO 0.31 0.17 0.07 -0.75 -1.32 0.00 0.00 176.35 174.83 1whj s LYS 95 N -2.25 0.54 0.25 1.98 2.36 -1.26 -5.01 119.74 116.34 1whj s LYS 95 Ca 0.34 -0.53 -0.30 0.00 -2.55 0.00 0.00 55.97 52.93 1whj s LYS 95 Cb -0.13 -1.93 -0.09 0.00 -1.05 0.00 0.00 37.83 34.63 1whj s LYS 95 CO 0.22 -0.76 1.02 -0.51 1.55 0.00 0.00 175.35 176.87 1whj s ASP 96 N 1.88 7.44 -0.38 1.43 1.11 -1.26 -5.02 116.67 121.87 1whj s ASP 96 Ca 0.03 2.10 0.02 0.00 0.18 0.00 0.00 52.55 54.87 1whj s ASP 96 Cb -0.17 -2.62 0.15 0.00 1.07 0.00 0.00 42.92 41.36 1whj s ASP 96 CO -0.15 -0.01 0.27 -0.94 1.18 0.00 0.00 175.17 175.51 1whj s SER 97 N -0.91 2.39 0.00 0.27 1.04 -1.26 -5.02 113.70 110.20 1whj s SER 97 Ca 0.43 -2.56 0.00 0.00 0.48 0.00 0.00 55.95 54.30 1whj s SER 97 Cb -0.29 -0.44 0.00 0.00 0.10 0.00 0.00 66.02 65.39 1whj s SER 97 CO 0.36 -0.25 0.00 0.61 0.98 0.00 0.00 173.24 174.94 1whj n GLY 98 N 3.53 1.63 3.76 7.32 0.00 -1.26 -5.09 105.19 115.09 1whj n GLY 98 Ca 0.19 -0.81 -0.37 0.00 0.00 0.00 0.00 46.02 45.03 1whj n GLY 98 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whj s PRO 99 N -1.04 3.43 -0.56 1.61 0.04 -1.26 -4.94 135.00 132.29 1whj s PRO 99 Ca 0.00 1.86 -0.01 0.00 0.04 0.00 0.00 61.00 62.89 1whj s PRO 99 Cb 0.00 -2.24 0.43 0.00 0.04 0.00 0.00 34.50 32.73 1whj s PRO 99 CO 0.00 -0.85 2.00 -1.13 0.04 0.00 0.00 177.00 177.06 1whj n SER 100 N -0.91 6.84 -3.14 6.66 3.41 -1.26 -4.69 113.62 120.54 1whj n SER 100 Ca 0.10 -3.59 0.02 0.00 -0.26 0.00 0.00 58.87 55.13 1whj n SER 100 Cb 0.48 -0.97 -0.01 0.00 -0.26 0.00 0.00 64.21 63.46 1whj n SER 100 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1whj s SER 101 N -1.31 -1.37 0.00 4.04 1.04 -1.26 -5.34 113.70 109.50 1whj s SER 101 Ca 0.56 -0.51 0.13 0.00 0.48 0.00 0.00 55.95 56.61 1whj s SER 101 Cb 0.44 1.77 0.10 0.00 0.10 0.00 0.00 66.02 68.43 1whj s SER 101 CO 0.01 -0.17 0.90 0.61 0.98 0.00 0.00 173.24 175.57