#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 0.02 0.01 1.61 0.01 -1.26 -5.06 113.70 109.03 1whj s SER 2 Ca 0.00 0.52 -0.26 0.00 1.31 0.00 0.00 55.95 57.52 1whj s SER 2 Cb 0.00 1.22 -0.15 0.00 0.21 0.00 0.00 66.02 67.30 1whj s SER 2 CO 0.00 -0.27 1.11 0.28 0.41 0.00 0.00 173.24 174.76 1whj h SER 3 N 8.18 -0.73 -2.84 2.44 0.02 -2.03 -3.40 113.55 115.18 1whj h SER 3 Ca -0.18 0.00 -0.69 0.00 -0.84 0.00 0.00 61.79 60.08 1whj h SER 3 Cb 1.14 0.19 -0.19 0.00 0.14 0.00 0.00 62.40 63.68 1whj h SER 3 CO 0.22 -0.36 0.23 -0.83 -1.14 0.00 0.00 176.83 174.95 1whj s GLY 4 N -2.50 1.70 0.09 -3.77 0.00 -1.26 -4.56 107.32 97.01 1whj s GLY 4 Ca -0.14 -2.17 0.00 0.00 0.00 0.00 0.00 44.72 42.41 1whj s GLY 4 CO 0.43 1.70 0.00 -1.14 0.00 0.00 0.00 173.10 174.09 1whj n SER 5 N 6.62 -0.82 0.00 1.64 3.41 -1.26 -5.07 113.62 118.13 1whj n SER 5 Ca -0.07 0.23 0.00 0.00 -0.26 0.00 0.00 58.87 58.77 1whj n SER 5 Cb 0.43 1.03 0.00 0.00 -0.26 0.00 0.00 64.21 65.42 1whj n SER 5 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1whj n SER 6 N -2.47 0.00 0.00 4.04 2.88 -1.26 -5.15 113.62 111.65 1whj n SER 6 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1whj n SER 6 Cb 0.00 -0.24 0.00 0.00 -0.75 0.00 0.00 64.21 63.22 1whj n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whj n GLY 7 N 2.26 4.12 1.49 0.46 0.00 -1.26 -5.17 105.19 107.09 1whj n GLY 7 Ca 0.00 -1.17 0.00 0.00 0.00 0.00 0.00 46.02 44.85 1whj n GLY 7 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1whj n LEU 8 N 0.00 -1.60 -4.38 0.99 4.77 -1.26 -4.88 117.00 110.63 1whj n LEU 8 Ca 0.00 2.71 -0.33 0.00 -0.03 0.00 0.00 56.01 58.36 1whj n LEU 8 Cb 0.00 -2.93 0.14 0.00 -2.33 0.00 0.00 43.42 38.30 1whj n LEU 8 CO 0.00 -0.76 -0.19 -2.65 -1.33 0.00 0.00 177.39 172.46 1whj n PRO 9 N -2.53 -0.71 -3.07 3.23 -0.02 -1.26 -5.02 135.00 125.62 1whj n PRO 9 Ca 0.00 -0.17 -0.19 0.00 -2.02 0.00 0.00 63.50 61.12 1whj n PRO 9 Cb 0.45 -1.83 0.03 0.00 -0.02 0.00 0.00 33.50 32.14 1whj n PRO 9 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1whj s ASN 10 N -1.98 5.33 0.00 2.55 3.84 -1.26 -4.68 114.94 118.73 1whj s ASN 10 Ca 0.57 -0.67 0.00 0.00 0.21 0.00 0.00 52.86 52.97 1whj s ASN 10 Cb -0.19 -0.15 0.00 0.00 -0.55 0.00 0.00 41.25 40.37 1whj s ASN 10 CO 0.67 -1.05 0.00 -0.24 -2.79 0.00 0.00 177.10 173.68 1whj n SER 11 N -2.03 0.00 -4.02 -4.21 2.88 -1.26 -4.83 113.62 100.15 1whj n SER 11 Ca 0.11 0.00 -0.29 0.00 -1.33 0.00 0.00 58.87 57.36 1whj n SER 11 Cb 0.61 0.00 0.26 0.00 -0.75 0.00 0.00 64.21 64.32 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 0.00 0.33 -0.45 -3.46 2.15 -1.26 -4.56 116.67 109.42 1whj s ASP 12 Ca 0.00 1.08 -0.14 0.00 0.43 0.00 0.00 52.55 53.92 1whj s ASP 12 Cb 0.00 -1.62 0.02 0.00 -0.30 0.00 0.00 42.92 41.02 1whj s ASP 12 CO 0.00 -4.54 0.59 1.57 -0.17 0.00 0.00 175.17 172.63 1whj n HIS 13 N -5.10 -3.37 -4.56 -5.34 -0.00 -1.26 -4.99 115.22 90.60 1whj n HIS 13 Ca 0.08 1.35 -0.33 0.00 0.46 0.00 0.00 57.72 59.28 1whj n HIS 13 Cb 0.58 -4.04 -0.14 0.00 -0.12 0.00 0.00 29.99 26.26 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 -2.61 3.09 -0.48 3.57 -4.23 -1.26 -5.00 115.64 108.72 1whj s THR 14 Ca 0.22 -0.63 0.02 0.00 -1.18 0.00 0.00 61.69 60.12 1whj s THR 14 Cb -0.06 -2.32 0.57 0.00 1.34 0.00 0.00 72.50 72.03 1whj s THR 14 CO 0.75 0.50 1.91 0.41 -0.54 0.00 0.00 174.62 177.65 1whj n THR 15 N 3.83 3.19 -1.37 3.99 -1.04 -1.26 -4.34 114.28 117.28 1whj n THR 15 Ca -0.18 -2.06 -0.04 0.00 -2.04 0.00 0.00 64.05 59.73 1whj n THR 15 Cb 0.52 -0.68 0.21 0.00 -1.82 0.00 0.00 70.33 68.56 1whj n THR 15 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 1whj n SER 16 N -0.98 2.76 -0.01 8.00 7.64 -1.26 -4.53 113.62 125.25 1whj n SER 16 Ca 0.57 -3.65 -0.01 0.00 1.01 0.00 0.00 58.87 56.79 1whj n SER 16 Cb 1.36 -0.64 -0.01 0.00 -1.01 0.00 0.00 64.21 63.91 1whj n SER 16 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1whj n ARG 17 N -1.04 0.58 -0.89 1.43 5.12 -1.26 -4.61 116.66 116.00 1whj n ARG 17 Ca 0.33 0.01 -0.08 0.00 -1.93 0.00 0.00 57.85 56.18 1whj n ARG 17 Cb 1.06 -1.04 0.24 0.00 -1.16 0.00 0.00 32.46 31.56 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1whj n ALA 18 N -2.49 4.41 0.00 7.54 0.00 -1.26 -4.13 120.51 124.58 1whj n ALA 18 Ca -0.03 -2.02 0.00 0.00 0.00 0.00 0.00 53.44 51.39 1whj n ALA 18 Cb 0.54 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.74 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 -0.21 0.00 -0.12 0.00 2.81 -1.26 -4.33 117.12 114.00 1whj n MET 19 Ca 0.37 0.00 -0.07 0.00 -1.81 0.00 0.00 57.70 56.19 1whj n MET 19 Cb 1.27 -0.83 0.10 0.00 -0.71 0.00 0.00 33.22 33.05 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 0.85 0.11 4.03 3.38 -1.82 0.11 115.31 121.97 1whj h LEU 20 Ca 0.00 -0.26 -0.28 0.00 0.09 0.00 0.00 57.88 57.43 1whj h LEU 20 Cb 0.94 -0.23 0.03 0.00 0.09 0.00 0.00 40.66 41.48 1whj h LEU 20 CO 0.00 0.97 -1.17 0.71 0.09 0.00 0.00 178.44 179.04 1whj h THR 21 N 0.77 1.30 -0.20 0.22 1.35 -1.81 0.66 112.91 115.20 1whj h THR 21 Ca 0.13 -2.42 -0.04 0.00 -0.55 0.00 0.00 66.41 63.53 1whj h THR 21 Cb 0.60 2.70 -0.01 0.00 -1.73 0.00 0.00 68.15 69.72 1whj h THR 21 CO 0.04 0.73 -0.02 -1.28 -0.25 0.00 0.00 175.52 174.74 1whj h SER 22 N 0.22 0.37 -0.01 5.36 0.87 -1.73 -3.29 113.55 115.34 1whj h SER 22 Ca -0.18 -0.33 -0.02 0.00 -1.23 0.00 0.00 61.79 60.03 1whj h SER 22 Cb 1.85 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.71 1whj h SER 22 CO 0.22 0.61 -0.09 -0.07 -0.53 0.00 0.00 176.83 176.98 1whj h LEU 23 N 0.11 0.10 0.00 2.23 3.38 -0.89 -3.49 115.31 116.76 1whj h LEU 23 Ca 0.06 -0.71 0.00 0.00 0.09 0.00 0.00 57.88 57.32 1whj h LEU 23 Cb 0.43 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1whj h LEU 23 CO 0.01 0.79 0.00 0.61 0.09 0.00 0.00 178.44 179.94 1whj n GLY 24 N 0.83 1.91 3.66 0.83 0.00 0.13 -4.92 105.19 107.63 1whj n GLY 24 Ca -0.09 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.68 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 3.29 0.14 0.99 1.43 -0.64 -4.97 118.68 118.92 1whj s LEU 25 Ca 0.00 -0.46 -0.16 0.00 -1.03 0.00 0.00 54.13 52.48 1whj s LEU 25 Cb 0.00 -1.90 0.03 0.00 0.03 0.00 0.00 46.19 44.35 1whj s LEU 25 CO 0.00 0.06 0.42 -0.54 0.23 0.00 0.00 176.35 176.52 1whj s LYS 26 N -3.17 1.13 -0.27 1.70 1.02 -1.26 -4.59 119.74 114.30 1whj s LYS 26 Ca 0.29 -0.76 -0.28 0.00 0.02 0.00 0.00 55.97 55.24 1whj s LYS 26 Cb -0.08 0.48 -0.05 0.00 -0.52 0.00 0.00 37.83 37.66 1whj s LYS 26 CO 0.19 -0.45 2.16 -0.51 -0.92 0.00 0.00 175.35 175.82 1whj s LEU 27 N -2.82 3.44 0.00 3.17 1.43 -1.26 -2.42 118.68 120.21 1whj s LEU 27 Ca 0.05 1.69 0.00 0.00 -1.03 0.00 0.00 54.13 54.84 1whj s LEU 27 Cb 0.01 -3.41 0.00 0.00 0.03 0.00 0.00 46.19 42.82 1whj s LEU 27 CO -0.10 -2.01 0.00 0.61 0.23 0.00 0.00 176.35 175.08 1whj n GLY 28 N 5.73 1.95 3.35 -3.19 0.00 -1.06 -5.06 105.19 106.91 1whj n GLY 28 Ca 0.29 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.00 2.77 -0.30 1.61 1.11 -1.02 -4.98 116.67 113.87 1whj s ASP 29 Ca 0.00 -0.90 -0.24 0.00 0.18 0.00 0.00 52.55 51.60 1whj s ASP 29 Cb 0.00 -0.17 0.00 0.00 1.07 0.00 0.00 42.92 43.82 1whj s ASP 29 CO 0.00 -0.04 0.80 -0.13 1.18 0.00 0.00 175.17 176.98 1whj s ARG 30 N -2.97 3.99 0.55 8.23 1.81 -1.26 -0.95 118.95 128.35 1whj s ARG 30 Ca 0.18 0.64 0.04 0.00 -1.72 0.00 0.00 55.73 54.87 1whj s ARG 30 Cb -0.05 -3.72 0.04 0.00 -0.45 0.00 0.00 34.95 30.77 1whj s ARG 30 CO 0.07 -0.66 0.31 0.14 -0.68 0.00 0.00 175.30 174.48 1whj s VAL 31 N 2.96 1.40 -0.12 3.52 -7.23 -0.35 -2.40 120.40 118.19 1whj s VAL 31 Ca 0.33 -1.62 -0.05 0.00 -1.81 0.00 0.00 61.98 58.83 1whj s VAL 31 Cb -0.14 -2.02 0.06 0.00 0.56 0.00 0.00 36.38 34.83 1whj s VAL 31 CO 0.12 0.00 0.24 0.54 -0.31 0.00 0.00 175.10 175.69 1whj s VAL 32 N -2.83 -0.33 -0.40 1.32 0.11 0.37 -2.49 120.40 116.14 1whj s VAL 32 Ca 0.24 0.28 -0.29 0.00 -2.93 0.00 0.00 61.98 59.28 1whj s VAL 32 Cb -0.02 -0.40 0.01 0.00 -1.53 0.00 0.00 36.38 34.44 1whj s VAL 32 CO 0.15 0.12 1.30 -0.63 -3.33 0.00 0.00 175.10 172.71 1whj s ILE 33 N 2.22 4.07 -1.85 7.04 1.01 0.06 -2.02 121.20 131.73 1whj s ILE 33 Ca -0.00 1.13 0.00 0.00 0.00 0.00 0.00 60.65 61.78 1whj s ILE 33 Cb -0.12 -4.31 0.00 0.00 0.01 0.00 0.00 42.46 38.04 1whj s ILE 33 CO -0.08 -0.74 0.00 0.00 0.00 0.00 0.00 174.94 174.12 1whj n ALA 34 N 8.18 -0.58 -2.62 9.38 0.00 0.18 -1.68 120.51 133.37 1whj n ALA 34 Ca 0.15 0.19 -0.21 0.00 0.00 0.00 0.00 53.44 53.58 1whj n ALA 34 Cb 0.48 -2.18 0.00 0.00 0.00 0.00 0.00 19.45 17.75 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 -0.92 -0.51 1.33 0.00 0.00 -1.21 -4.82 105.19 99.05 1whj n GLY 35 Ca -0.24 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -3.32 0.00 -2.35 1.61 6.02 -0.68 -5.05 117.38 113.60 1whj n GLN 36 Ca -0.19 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.38 1whj n GLN 36 Cb 0.66 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.88 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 -0.87 4.43 -0.24 -1.09 1.02 -1.11 -4.85 119.74 117.03 1whj s LYS 37 Ca 0.00 1.87 -0.08 0.00 0.02 0.00 0.00 55.97 57.78 1whj s LYS 37 Cb 0.00 -3.29 -0.04 0.00 -0.52 0.00 0.00 37.83 33.99 1whj s LYS 37 CO 0.00 -0.23 0.10 0.08 -0.92 0.00 0.00 175.35 174.38 1whj s VAL 38 N 0.64 4.69 0.21 3.17 1.01 -1.26 -0.76 120.40 128.10 1whj s VAL 38 Ca 0.58 -0.05 -0.10 0.00 0.00 0.00 0.00 61.98 62.41 1whj s VAL 38 Cb -0.32 -3.18 -0.01 0.00 0.00 0.00 0.00 36.38 32.87 1whj s VAL 38 CO 0.32 0.35 0.37 -0.83 0.00 0.00 0.00 175.10 175.32 1whj s GLY 39 N 1.28 0.62 -0.25 4.51 0.00 -1.04 -4.41 107.32 108.03 1whj s GLY 39 Ca 0.05 -0.97 -0.13 0.00 0.00 0.00 0.00 44.72 43.67 1whj s GLY 39 CO 0.04 -0.79 0.29 -1.59 0.00 0.00 0.00 173.10 171.06 1whj s THR 40 N -4.02 5.25 0.03 0.90 2.01 -0.99 -1.21 115.64 117.62 1whj s THR 40 Ca 0.23 0.41 -0.30 0.00 0.31 0.00 0.00 61.69 62.34 1whj s THR 40 Cb 0.02 -3.62 -0.07 0.00 0.01 0.00 0.00 72.50 68.83 1whj s THR 40 CO 0.06 0.24 1.67 -0.22 -0.69 0.00 0.00 174.62 175.69 1whj s LEU 41 N 1.62 4.36 -0.03 4.42 2.96 -0.13 -1.55 118.68 130.33 1whj s LEU 41 Ca 0.12 2.42 -0.02 0.00 -0.22 0.00 0.00 54.13 56.43 1whj s LEU 41 Cb -0.15 -3.55 -0.02 0.00 0.50 0.00 0.00 46.19 42.97 1whj s LEU 41 CO 0.09 -0.91 -0.05 0.54 -1.32 0.00 0.00 176.35 174.70 1whj n ARG 42 N 6.21 0.08 -4.78 1.98 5.12 -1.19 -2.58 116.66 121.50 1whj n ARG 42 Ca 0.17 0.03 -0.27 0.00 -1.93 0.00 0.00 57.85 55.85 1whj n ARG 42 Cb 0.41 -0.63 -0.15 0.00 -1.16 0.00 0.00 32.46 30.94 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 1.90 -0.01 -1.55 2.19 -1.14 -4.83 117.98 112.46 1whj s PHE 43 Ca -0.05 -0.38 0.00 0.00 0.33 0.00 0.00 56.93 56.84 1whj s PHE 43 Cb 0.02 -1.16 0.02 0.00 -1.31 0.00 0.00 43.02 40.59 1whj s PHE 43 CO 0.06 0.07 0.00 0.00 1.83 0.00 0.00 175.22 177.18 1whj n GLY 45 N 3.66 0.11 3.94 0.00 0.00 -0.43 -5.00 105.19 107.47 1whj n GLY 45 Ca -0.21 -1.07 -0.23 0.00 0.00 0.00 0.00 46.02 44.52 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 -4.00 5.18 0.40 2.61 -4.23 -1.26 0.80 115.64 115.14 1whj s THR 46 Ca 0.00 -0.94 0.08 0.00 -1.18 0.00 0.00 61.69 59.65 1whj s THR 46 Cb 0.00 -3.76 -0.03 0.00 1.34 0.00 0.00 72.50 70.05 1whj s THR 46 CO 0.00 -0.25 0.34 0.42 -0.54 0.00 0.00 174.62 174.59 1whj s THR 47 N -1.91 2.74 -0.21 3.99 -4.23 -1.25 -4.87 115.64 109.90 1whj s THR 47 Ca 0.34 -1.39 0.14 0.00 -1.18 0.00 0.00 61.69 59.60 1whj s THR 47 Cb -0.10 -3.02 -0.23 0.00 1.34 0.00 0.00 72.50 70.49 1whj s THR 47 CO 0.28 -0.03 0.02 -0.62 -0.54 0.00 0.00 174.62 173.73 1whj n GLU 48 N -1.49 0.68 -0.01 3.99 -0.58 -1.26 -4.51 120.64 117.46 1whj n GLU 48 Ca 0.02 0.04 -0.16 0.00 -0.42 0.00 0.00 57.16 56.64 1whj n GLU 48 Cb 0.62 -1.53 -0.11 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 0.45 -5.20 -0.32 -0.00 -1.97 -3.47 116.94 106.44 1whj h PHE 49 Ca -0.55 -0.24 -0.35 0.00 -0.00 0.00 0.00 57.97 56.84 1whj h PHE 49 Cb 2.16 -0.05 -0.02 0.00 -0.00 0.00 0.00 35.95 38.03 1whj h PHE 49 CO 0.01 1.04 -0.15 0.00 -0.00 0.00 0.00 178.31 179.21 1whj n ALA 50 N -2.56 0.55 -3.12 12.09 0.00 -1.26 -5.14 120.51 121.08 1whj n ALA 50 Ca -0.10 -1.35 -0.27 0.00 0.00 0.00 0.00 53.44 51.73 1whj n ALA 50 Cb 0.59 0.53 -0.16 0.00 0.00 0.00 0.00 19.45 20.41 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 -3.01 2.23 0.00 0.00 0.15 -1.26 -4.46 113.70 107.35 1whj s SER 51 Ca 0.22 -0.38 0.00 0.00 0.70 0.00 0.00 55.95 56.49 1whj s SER 51 Cb -0.02 -0.81 0.00 0.00 -1.71 0.00 0.00 66.02 63.48 1whj s SER 51 CO 0.14 0.12 0.00 0.61 1.20 0.00 0.00 173.24 175.31 1whj n GLY 52 N 3.40 0.46 3.63 9.45 0.00 -1.26 -5.02 105.19 115.85 1whj n GLY 52 Ca -0.20 -2.22 -0.41 0.00 0.00 0.00 0.00 46.02 43.20 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 -0.54 4.14 0.42 1.61 -1.52 -1.26 -3.94 119.66 118.57 1whj s GLN 53 Ca 0.00 0.67 0.04 0.00 -1.95 0.00 0.00 55.36 54.13 1whj s GLN 53 Cb 0.00 -3.65 -0.02 0.00 -0.22 0.00 0.00 33.01 29.13 1whj s GLN 53 CO 0.00 -0.44 0.16 -1.58 -0.25 0.00 0.00 175.29 173.18 1whj s TRP 54 N 2.58 1.78 -0.23 0.91 0.52 0.24 -1.65 118.94 123.09 1whj s TRP 54 Ca 0.29 -1.38 -0.14 0.00 0.02 0.00 0.00 56.10 54.89 1whj s TRP 54 Cb -0.15 -1.11 0.07 0.00 -1.15 0.00 0.00 33.47 31.13 1whj s TRP 54 CO 0.08 -0.41 0.58 0.00 0.02 0.00 0.00 176.95 177.22 1whj s ALA 55 N -3.18 -1.53 -1.15 0.98 0.00 -0.80 -1.31 121.76 114.77 1whj s ALA 55 Ca 0.23 2.03 -0.19 0.00 0.00 0.00 0.00 51.96 54.03 1whj s ALA 55 Cb 0.01 -1.20 0.09 0.00 0.00 0.00 0.00 23.12 22.02 1whj s ALA 55 CO 0.16 -0.33 1.51 0.20 0.00 0.00 0.00 175.76 177.30 1whj s GLY 56 N 1.44 1.74 0.44 0.00 0.00 0.19 -2.79 107.32 108.34 1whj s GLY 56 Ca -0.09 -2.81 -0.15 0.00 0.00 0.00 0.00 44.72 41.66 1whj s GLY 56 CO -0.16 2.47 0.88 -0.42 0.00 0.00 0.00 173.10 175.87 1whj s ILE 57 N 3.65 4.60 -0.31 0.90 1.01 0.24 -2.87 121.20 128.42 1whj s ILE 57 Ca 0.46 1.06 0.03 0.00 0.00 0.00 0.00 60.65 62.20 1whj s ILE 57 Cb 0.00 -3.68 0.09 0.00 0.01 0.00 0.00 42.46 38.88 1whj s ILE 57 CO -0.01 -0.49 0.01 -0.70 0.00 0.00 0.00 174.94 173.75 1whj s GLU 58 N -3.67 1.57 0.41 2.79 -6.30 -0.60 -0.82 118.70 112.08 1whj s GLU 58 Ca 0.57 -1.62 -0.26 0.00 -2.50 0.00 0.00 54.97 51.16 1whj s GLU 58 Cb -0.10 -2.97 -0.09 0.00 0.00 0.00 0.00 34.13 30.97 1whj s GLU 58 CO 0.26 -0.84 1.30 -0.51 0.02 0.00 0.00 175.26 175.49 1whj s LEU 59 N 1.05 4.20 0.38 2.70 1.43 -1.08 -2.34 118.68 125.03 1whj s LEU 59 Ca 0.05 2.65 0.10 0.00 -1.03 0.00 0.00 54.13 55.90 1whj s LEU 59 Cb -0.19 -3.92 0.76 0.00 0.03 0.00 0.00 46.19 42.88 1whj s LEU 59 CO -0.09 -0.86 1.89 -0.78 0.23 0.00 0.00 176.35 176.74 1whj h ASP 60 N 2.65 0.17 -2.13 2.29 3.58 -1.90 -3.44 116.42 117.64 1whj h ASP 60 Ca -0.50 -0.04 -0.52 0.00 0.42 0.00 0.00 57.03 56.39 1whj h ASP 60 Cb 1.25 -0.05 -0.06 0.00 1.72 0.00 0.00 39.33 42.19 1whj h ASP 60 CO 0.62 0.39 -0.56 -1.61 -2.88 0.00 0.00 179.24 175.20 1whj s GLU 61 N -4.58 2.65 -1.14 0.28 2.02 -1.26 -5.03 118.70 111.64 1whj s GLU 61 Ca -0.05 -1.25 -0.23 0.00 0.02 0.00 0.00 54.97 53.47 1whj s GLU 61 Cb 0.15 -2.39 -0.08 0.00 0.10 0.00 0.00 34.13 31.92 1whj s GLU 61 CO 0.73 0.33 1.93 -1.25 0.02 0.00 0.00 175.26 177.02 1whj s PRO 62 N -3.81 2.53 -0.02 0.39 0.04 -1.26 -4.48 135.00 128.39 1whj s PRO 62 Ca 0.34 -1.05 0.24 0.00 0.04 0.00 0.00 61.00 60.57 1whj s PRO 62 Cb -0.07 -5.22 0.41 0.00 0.04 0.00 0.00 34.50 29.67 1whj s PRO 62 CO 0.23 -3.86 1.16 -1.91 0.04 0.00 0.00 177.00 172.66 1whj n GLU 63 N 8.37 0.15 -4.21 4.56 2.13 -1.00 -4.94 120.64 125.70 1whj n GLU 63 Ca 0.44 -2.07 -0.28 0.00 0.66 0.00 0.00 57.16 55.91 1whj n GLU 63 Cb 0.47 -0.11 -0.08 0.00 0.27 0.00 0.00 31.44 31.98 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1whj s GLY 64 N -2.10 1.77 -0.53 8.31 0.00 -0.85 -4.95 107.32 108.98 1whj s GLY 64 Ca 0.32 -1.32 0.00 0.00 0.00 0.00 0.00 44.72 43.72 1whj s GLY 64 CO -0.15 -1.32 1.96 0.28 0.00 0.00 0.00 173.10 173.87 1whj n LYS 65 N 0.18 2.38 -3.51 2.90 5.02 -1.22 -4.07 118.16 119.84 1whj n LYS 65 Ca -0.11 -2.90 -0.04 0.00 -2.02 0.00 0.00 58.31 53.24 1whj n LYS 65 Cb 0.54 -2.14 0.02 0.00 -0.02 0.00 0.00 35.03 33.44 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 -0.82 -1.69 -2.29 4.39 3.02 -0.77 -4.98 115.26 112.12 1whj n ASN 66 Ca 0.56 -2.00 -0.02 0.00 -0.03 0.00 0.00 54.58 53.09 1whj n ASN 66 Cb 1.01 2.77 0.05 0.00 -0.61 0.00 0.00 39.78 43.00 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 -1.30 1.95 0.00 6.41 0.23 -1.26 -1.27 115.26 120.03 1whj n ASN 67 Ca -0.04 -2.38 0.00 0.00 -0.53 0.00 0.00 54.58 51.63 1whj n ASN 67 Cb 0.51 -0.42 0.00 0.00 -2.08 0.00 0.00 39.78 37.79 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 -0.40 2.97 3.46 4.83 0.00 -1.26 -4.15 105.19 110.63 1whj n GLY 68 Ca 0.13 -0.35 -0.28 0.00 0.00 0.00 0.00 46.02 45.51 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 0.53 3.66 -0.35 1.61 1.04 -1.25 -2.20 113.70 116.74 1whj s SER 69 Ca 0.00 -0.70 0.03 0.00 0.48 0.00 0.00 55.95 55.77 1whj s SER 69 Cb 0.00 -0.40 0.10 0.00 0.10 0.00 0.00 66.02 65.82 1whj s SER 69 CO 0.00 0.15 0.07 -0.69 0.98 0.00 0.00 173.24 173.75 1whj s VAL 70 N -1.33 2.39 0.00 5.02 1.01 0.15 -4.93 120.40 122.69 1whj s VAL 70 Ca 0.19 -2.32 0.00 0.00 0.00 0.00 0.00 61.98 59.84 1whj s VAL 70 Cb -0.09 -2.75 0.00 0.00 0.00 0.00 0.00 36.38 33.54 1whj s VAL 70 CO 0.10 -0.61 0.00 0.61 0.00 0.00 0.00 175.10 175.20 1whj n GLY 71 N 4.28 1.16 0.06 4.51 0.00 -1.26 -2.29 105.19 111.65 1whj n GLY 71 Ca 0.03 0.28 -0.05 0.00 0.00 0.00 0.00 46.02 46.28 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 0.00 1.69 -2.88 1.61 3.00 -1.26 -4.97 116.66 113.85 1whj n ARG 72 Ca 0.00 -0.02 -0.40 0.00 -0.01 0.00 0.00 57.85 57.42 1whj n ARG 72 Cb 0.00 -1.34 -0.05 0.00 0.00 0.00 0.00 32.46 31.07 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1whj s VAL 73 N -2.39 4.65 -0.01 1.55 1.01 -0.97 -5.06 120.40 119.18 1whj s VAL 73 Ca -0.06 1.81 0.02 0.00 0.00 0.00 0.00 61.98 63.75 1whj s VAL 73 Cb 0.04 -4.20 -0.03 0.00 0.00 0.00 0.00 36.38 32.19 1whj s VAL 73 CO 0.55 0.34 -0.05 -1.58 0.00 0.00 0.00 175.10 174.37 1whj s GLN 74 N -0.00 2.66 0.02 2.72 2.00 -1.26 -0.68 119.66 125.12 1whj s GLN 74 Ca 0.42 -0.65 0.00 0.00 -2.00 0.00 0.00 55.36 53.13 1whj s GLN 74 Cb -0.22 -2.57 0.00 0.00 0.80 0.00 0.00 33.01 31.02 1whj s GLN 74 CO 0.26 0.62 0.00 0.66 -0.50 0.00 0.00 175.29 176.33 1whj n TYR 75 N 1.64 -0.04 -4.24 1.67 4.02 -1.16 -4.98 117.16 114.07 1whj n TYR 75 Ca -0.16 0.01 -0.14 0.00 -0.01 0.00 0.00 57.90 57.60 1whj n TYR 75 Cb 0.53 0.04 -0.10 0.00 -0.02 0.00 0.00 39.34 39.79 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 -1.19 1.21 -0.08 -0.72 -0.71 -0.93 -5.01 117.98 110.55 1whj s PHE 76 Ca 0.00 -0.86 -0.07 0.00 -1.04 0.00 0.00 56.93 54.95 1whj s PHE 76 Cb 0.00 -0.66 -0.04 0.00 -1.21 0.00 0.00 43.02 41.11 1whj s PHE 76 CO 0.00 -0.04 0.18 0.15 -1.34 0.00 0.00 175.22 174.17 1whj s LYS 77 N -3.81 3.50 0.02 1.99 3.01 -1.26 -3.92 119.74 119.27 1whj s LYS 77 Ca 0.18 -0.09 -0.29 0.00 -1.01 0.00 0.00 55.97 54.77 1whj s LYS 77 Cb 0.04 -3.17 0.10 0.00 -1.01 0.00 0.00 37.83 33.80 1whj s LYS 77 CO 0.01 0.75 1.22 0.00 0.51 0.00 0.00 175.35 177.84 1whj s ALA 79 N -2.44 1.28 0.31 0.00 0.00 -1.26 -4.61 121.76 115.03 1whj s ALA 79 Ca 0.17 0.09 -0.29 0.00 0.00 0.00 0.00 51.96 51.93 1whj s ALA 79 Cb 0.02 -3.26 -0.10 0.00 0.00 0.00 0.00 23.12 19.79 1whj s ALA 79 CO -0.02 -2.61 1.25 -1.25 0.00 0.00 0.00 175.76 173.13 1whj s PRO 80 N -4.80 4.44 -1.29 0.00 0.04 -1.26 -3.18 135.00 128.94 1whj s PRO 80 Ca 0.65 2.09 -0.09 0.00 0.04 0.00 0.00 61.00 63.69 1whj s PRO 80 Cb -0.20 -3.11 0.01 0.00 0.04 0.00 0.00 34.50 31.24 1whj s PRO 80 CO 0.58 -0.09 1.13 1.63 0.04 0.00 0.00 177.00 180.30 1whj n LYS 81 N 1.07 -7.61 0.00 4.56 4.76 -0.40 -4.87 118.16 115.68 1whj n LYS 81 Ca 0.00 0.79 0.00 0.00 -2.87 0.00 0.00 58.31 56.23 1whj n LYS 81 Cb 0.43 -5.72 0.00 0.00 -1.84 0.00 0.00 35.03 27.89 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 -4.89 0.00 -2.50 2.13 4.01 -0.85 -2.01 117.16 113.05 1whj n TYR 82 Ca 0.01 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.34 1whj n TYR 82 Cb 0.56 0.12 -0.04 0.00 -0.31 0.00 0.00 39.34 39.66 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 3.02 0.06 2.72 0.00 -1.17 -2.64 107.32 104.99 1whj s GLY 83 Ca 0.00 0.87 -0.06 0.00 0.00 0.00 0.00 44.72 45.52 1whj s GLY 83 CO 0.00 1.52 0.12 -1.50 0.00 0.00 0.00 173.10 173.25 1whj s ILE 84 N -0.95 0.15 -0.03 0.90 2.07 0.00 -1.85 121.20 121.50 1whj s ILE 84 Ca 0.45 -1.27 0.07 0.00 -1.41 0.00 0.00 60.65 58.50 1whj s ILE 84 Cb -0.31 -1.24 -0.02 0.00 0.13 0.00 0.00 42.46 41.02 1whj s ILE 84 CO 0.39 -0.70 -0.25 -0.36 -1.91 0.00 0.00 174.94 172.12 1whj s PHE 85 N -3.47 2.26 0.02 3.50 0.40 -1.26 -0.59 117.98 118.84 1whj s PHE 85 Ca 0.02 -0.51 -0.10 0.00 -0.60 0.00 0.00 56.93 55.75 1whj s PHE 85 Cb 0.04 -1.47 0.01 0.00 0.51 0.00 0.00 43.02 42.11 1whj s PHE 85 CO -0.09 -0.09 0.20 0.00 0.70 0.00 0.00 175.22 175.94 1whj s ALA 86 N -0.44 -0.44 -0.06 5.36 0.00 -1.12 -4.94 121.76 120.13 1whj s ALA 86 Ca 0.05 -0.12 -0.32 0.00 0.00 0.00 0.00 51.96 51.58 1whj s ALA 86 Cb -0.11 0.19 -0.10 0.00 0.00 0.00 0.00 23.12 23.10 1whj s ALA 86 CO 0.00 -0.30 1.96 -2.30 0.00 0.00 0.00 175.76 175.13 1whj n PRO 87 N 1.03 2.41 -0.24 0.00 -0.02 -1.26 -1.90 135.00 135.02 1whj n PRO 87 Ca -0.21 0.87 0.05 0.00 -2.02 0.00 0.00 63.50 62.19 1whj n PRO 87 Cb 0.57 -2.84 0.17 0.00 -0.02 0.00 0.00 33.50 31.38 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 10.43 -0.07 -2.27 2.45 5.85 -1.54 1.52 115.31 131.69 1whj h LEU 88 Ca -0.48 0.15 0.04 0.00 0.84 0.00 0.00 57.88 58.44 1whj h LEU 88 Cb 1.26 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 42.50 1whj h LEU 88 CO 0.95 -0.07 0.21 -1.28 -0.34 0.00 0.00 178.44 177.91 1whj h SER 89 N 0.23 0.00 0.39 1.25 0.87 -1.89 0.62 113.55 115.01 1whj h SER 89 Ca 0.40 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.96 1whj h SER 89 Cb 0.69 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.65 1whj h SER 89 CO -0.53 0.00 -0.89 0.29 -0.53 0.00 0.00 176.83 175.17 1whj n LYS 90 N -3.63 0.17 -3.64 2.24 4.76 0.49 -4.83 118.16 113.73 1whj n LYS 90 Ca 0.01 -0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.07 1whj n LYS 90 Cb 0.32 -1.56 -0.12 0.00 -1.84 0.00 0.00 35.03 31.84 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 -3.12 4.89 0.48 -0.18 1.01 0.22 0.50 121.20 124.99 1whj s ILE 91 Ca 0.06 -0.07 0.02 0.00 0.00 0.00 0.00 60.65 60.67 1whj s ILE 91 Cb 0.15 -3.36 -0.02 0.00 0.01 0.00 0.00 42.46 39.24 1whj s ILE 91 CO 0.79 0.22 0.03 -0.94 0.00 0.00 0.00 174.94 175.03 1whj s SER 92 N 1.69 3.84 0.51 3.58 1.04 -0.86 -4.84 113.70 118.65 1whj s SER 92 Ca 0.06 -1.62 -0.21 0.00 0.48 0.00 0.00 55.95 54.66 1whj s SER 92 Cb -0.16 0.40 -0.06 0.00 0.10 0.00 0.00 66.02 66.29 1whj s SER 92 CO 0.08 -0.81 1.16 -0.75 0.98 0.00 0.00 173.24 173.90 1whj s LYS 93 N -3.83 3.51 0.79 4.02 2.36 -1.26 -0.48 119.74 124.85 1whj s LYS 93 Ca 0.13 1.74 -0.13 0.00 -2.55 0.00 0.00 55.97 55.15 1whj s LYS 93 Cb 0.03 -2.21 0.08 0.00 -1.05 0.00 0.00 37.83 34.68 1whj s LYS 93 CO 0.07 -0.75 1.20 -1.17 1.55 0.00 0.00 175.35 176.25 1whj s LEU 94 N -3.43 3.16 0.33 5.43 2.96 -1.01 -4.65 118.68 121.47 1whj s LEU 94 Ca 0.69 2.33 0.00 0.00 -0.22 0.00 0.00 54.13 56.92 1whj s LEU 94 Cb -0.27 -4.58 0.00 0.00 0.50 0.00 0.00 46.19 41.83 1whj s LEU 94 CO 0.32 -2.57 0.00 1.17 -1.32 0.00 0.00 176.35 173.95 1whj n LYS 95 N -3.23 -2.84 -2.43 1.98 4.81 -1.26 -4.87 118.16 110.32 1whj n LYS 95 Ca 0.13 1.87 -0.20 0.00 -0.87 0.00 0.00 58.31 59.24 1whj n LYS 95 Cb 0.51 -3.46 -0.01 0.00 0.02 0.00 0.00 35.03 32.09 1whj n LYS 95 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1whj n ASP 96 N -4.17 -5.73 -4.05 3.14 9.92 -1.26 -4.98 116.55 109.41 1whj n ASP 96 Ca 0.01 -0.04 -0.22 0.00 -0.53 0.00 0.00 54.79 54.01 1whj n ASP 96 Cb 0.64 -4.74 -0.15 0.00 -0.64 0.00 0.00 41.12 36.23 1whj n ASP 96 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 1whj s SER 97 N -2.15 1.46 0.00 -2.24 1.04 -1.26 -5.08 113.70 105.47 1whj s SER 97 Ca 0.02 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.23 1whj s SER 97 Cb -0.01 -0.31 0.00 0.00 0.10 0.00 0.00 66.02 65.80 1whj s SER 97 CO 0.03 0.11 0.00 0.61 0.98 0.00 0.00 173.24 174.97 1whj n GLY 98 N 3.09 0.26 0.28 7.32 0.00 -1.26 -5.05 105.19 109.82 1whj n GLY 98 Ca -0.17 0.47 -0.10 0.00 0.00 0.00 0.00 46.02 46.23 1whj n GLY 98 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whj h PRO 99 N 0.00 0.90 0.00 1.61 0.13 -1.98 -3.46 132.00 129.20 1whj h PRO 99 Ca 0.00 -0.38 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 1whj h PRO 99 Cb 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.09 1whj h PRO 99 CO 0.00 1.03 0.00 0.45 -0.23 0.00 0.00 178.00 179.25 1whj n SER 100 N -4.11 0.00 0.11 1.44 2.88 -1.26 -3.80 113.62 108.88 1whj n SER 100 Ca 0.00 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 57.61 1whj n SER 100 Cb 0.45 0.00 0.53 0.00 -0.75 0.00 0.00 64.21 64.44 1whj n SER 100 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1whj h SER 101 N 0.00 0.24 0.00 -3.46 0.87 -2.07 -3.58 113.55 105.55 1whj h SER 101 Ca 0.00 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1whj h SER 101 Cb 0.00 -0.06 0.00 0.00 -0.44 0.00 0.00 62.40 61.90 1whj h SER 101 CO 0.00 0.17 0.00 0.61 -0.53 0.00 0.00 176.83 177.08