#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 0.05 0.00 1.61 0.15 -1.26 -5.01 113.70 109.24 1whj s SER 2 Ca 0.00 -0.10 0.00 0.00 0.70 0.00 0.00 55.95 56.55 1whj s SER 2 Cb 0.00 0.02 0.00 0.00 -1.71 0.00 0.00 66.02 64.33 1whj s SER 2 CO 0.00 -0.06 0.00 -0.24 1.20 0.00 0.00 173.24 174.14 1whj n SER 3 N 2.77 0.00 -3.64 5.45 2.88 -1.26 -5.11 113.62 114.72 1whj n SER 3 Ca -0.14 0.00 -0.23 0.00 -1.33 0.00 0.00 58.87 57.17 1whj n SER 3 Cb 0.59 0.27 -0.17 0.00 -0.75 0.00 0.00 64.21 64.14 1whj n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1whj s GLY 4 N -1.74 0.27 -0.35 0.46 0.00 -1.26 -5.00 107.32 99.70 1whj s GLY 4 Ca 0.00 -0.03 0.13 0.00 0.00 0.00 0.00 44.72 44.82 1whj s GLY 4 CO 0.00 1.56 1.39 -1.14 0.00 0.00 0.00 173.10 174.91 1whj n SER 5 N 5.29 -1.00 -0.10 1.64 3.41 -1.26 -4.80 113.62 116.80 1whj n SER 5 Ca -0.05 -2.31 -0.15 0.00 -0.26 0.00 0.00 58.87 56.10 1whj n SER 5 Cb 0.50 0.55 -0.05 0.00 -0.26 0.00 0.00 64.21 64.95 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 -1.01 1.92 0.00 4.04 2.88 -1.26 -4.98 113.62 115.21 1whj n SER 6 Ca -0.08 0.39 0.00 0.00 -1.33 0.00 0.00 58.87 57.85 1whj n SER 6 Cb 0.86 -0.80 0.00 0.00 -0.75 0.00 0.00 64.21 63.52 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 1.43 -0.09 3.57 0.46 0.00 -1.26 -5.06 105.19 104.23 1whj n GLY 7 Ca -0.25 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.43 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 -1.44 3.12 0.17 0.99 2.01 -1.26 -5.03 118.68 117.24 1whj s LEU 8 Ca 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 54.13 54.11 1whj s LEU 8 Cb 0.00 -1.67 0.01 0.00 0.01 0.00 0.00 46.19 44.53 1whj s LEU 8 CO 0.00 0.36 1.39 1.55 1.01 0.00 0.00 176.35 180.65 1whj h PRO 9 N 5.28 0.26 -5.78 1.29 0.13 -1.97 -3.40 132.00 127.81 1whj h PRO 9 Ca -0.48 -0.27 -0.54 0.00 -0.87 0.00 0.00 66.00 63.85 1whj h PRO 9 Cb 1.17 0.07 -0.07 0.00 0.13 0.00 0.00 31.00 32.30 1whj h PRO 9 CO 0.52 0.97 1.65 1.21 -0.23 0.00 0.00 178.00 182.11 1whj s ASN 10 N -6.96 6.13 0.00 1.44 2.47 -1.26 -3.96 114.94 112.80 1whj s ASN 10 Ca -0.04 -1.91 0.00 0.00 0.42 0.00 0.00 52.86 51.33 1whj s ASN 10 Cb 0.10 -2.58 0.00 0.00 -1.45 0.00 0.00 41.25 37.32 1whj s ASN 10 CO 0.83 -1.90 0.00 -0.24 -3.72 0.00 0.00 177.10 172.08 1whj n SER 11 N 10.64 0.00 -3.15 -4.21 2.88 -1.26 -5.09 113.62 113.43 1whj n SER 11 Ca 0.44 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 58.03 1whj n SER 11 Cb 0.47 0.24 -0.00 0.00 -0.75 0.00 0.00 64.21 64.17 1whj n SER 11 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1whj s ASP 12 N -2.51 -1.49 -0.32 -3.46 1.01 -1.25 -5.11 116.67 103.54 1whj s ASP 12 Ca 0.00 0.20 -0.02 0.00 0.71 0.00 0.00 52.55 53.44 1whj s ASP 12 Cb 0.00 1.95 0.12 0.00 1.01 0.00 0.00 42.92 46.00 1whj s ASP 12 CO 0.00 -0.27 0.17 -2.28 0.21 0.00 0.00 175.17 173.00 1whj s HIS 13 N 2.85 0.60 0.11 4.23 2.46 -1.26 -4.72 115.29 119.55 1whj s HIS 13 Ca 0.12 -1.29 -0.12 0.00 0.47 0.00 0.00 55.06 54.24 1whj s HIS 13 Cb -0.09 -0.96 0.01 0.00 -0.13 0.00 0.00 32.58 31.41 1whj s HIS 13 CO -0.25 -0.83 0.28 -0.08 -2.47 0.00 0.00 174.74 171.39 1whj s THR 14 N 1.57 0.11 0.00 0.89 -1.32 -1.26 -5.07 115.64 110.55 1whj s THR 14 Ca 0.13 -0.93 0.00 0.00 -1.21 0.00 0.00 61.69 59.68 1whj s THR 14 Cb -0.19 -1.28 0.00 0.00 -1.51 0.00 0.00 72.50 69.51 1whj s THR 14 CO -0.18 -0.50 0.00 1.07 -2.21 0.00 0.00 174.62 172.80 1whj n THR 15 N -0.13 0.00 1.70 5.08 5.66 -1.26 -4.54 114.28 120.78 1whj n THR 15 Ca -0.15 0.00 0.15 0.00 -3.05 0.00 0.00 64.05 61.00 1whj n THR 15 Cb 0.63 -0.43 0.84 0.00 -1.55 0.00 0.00 70.33 69.82 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 -2.32 0.00 -0.06 1.09 7.64 -1.26 -3.20 113.62 115.51 1whj n SER 16 Ca 0.00 -0.64 -0.03 0.00 1.01 0.00 0.00 58.87 59.21 1whj n SER 16 Cb 0.42 -0.11 -0.13 0.00 -1.01 0.00 0.00 64.21 63.38 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 -1.11 1.13 -1.09 1.43 1.74 -1.26 -4.11 116.66 113.38 1whj n ARG 17 Ca 0.19 -0.05 -0.22 0.00 -0.77 0.00 0.00 57.85 57.00 1whj n ARG 17 Cb 0.15 -1.41 0.15 0.00 -1.02 0.00 0.00 32.46 30.33 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1whj n ALA 18 N -2.43 5.29 0.00 7.54 0.00 -1.19 -4.01 120.51 125.71 1whj n ALA 18 Ca -0.19 -2.58 0.00 0.00 0.00 0.00 0.00 53.44 50.67 1whj n ALA 18 Cb 0.84 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.87 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 -0.91 0.00 0.15 0.00 2.81 -1.25 -4.70 117.12 113.23 1whj n MET 19 Ca 0.53 0.00 0.02 0.00 -1.81 0.00 0.00 57.70 56.43 1whj n MET 19 Cb 1.45 -0.20 0.35 0.00 -0.71 0.00 0.00 33.22 34.12 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 0.11 0.00 4.03 3.38 -1.75 -2.10 115.31 118.97 1whj h LEU 20 Ca 0.00 -0.03 -0.13 0.00 0.09 0.00 0.00 57.88 57.80 1whj h LEU 20 Cb 0.09 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 40.83 1whj h LEU 20 CO 0.00 0.41 -0.52 0.74 0.09 0.00 0.00 178.44 179.16 1whj h THR 21 N 0.10 1.46 -0.14 0.22 2.02 -1.82 1.04 112.91 115.78 1whj h THR 21 Ca 0.01 -2.05 -0.02 0.00 0.77 0.00 0.00 66.41 65.12 1whj h THR 21 Cb 0.59 2.65 -0.01 0.00 -1.74 0.00 0.00 68.15 69.64 1whj h THR 21 CO 0.04 0.59 0.00 -1.28 0.37 0.00 0.00 175.52 175.24 1whj h SER 22 N -0.21 0.18 0.22 4.18 0.87 -1.81 -2.80 113.55 114.18 1whj h SER 22 Ca -0.06 -0.02 -0.34 0.00 -1.23 0.00 0.00 61.79 60.14 1whj h SER 22 Cb 1.24 -0.05 -0.06 0.00 -0.44 0.00 0.00 62.40 63.10 1whj h SER 22 CO 0.10 0.22 -2.07 0.18 -0.53 0.00 0.00 176.83 174.73 1whj n LEU 23 N -4.42 0.69 -0.15 2.23 4.77 -0.80 -5.02 117.00 114.31 1whj n LEU 23 Ca -0.01 0.19 0.00 0.00 -0.03 0.00 0.00 56.01 56.16 1whj n LEU 23 Cb 0.16 0.19 0.00 0.00 -2.33 0.00 0.00 43.42 41.43 1whj n LEU 23 CO 0.36 0.49 0.00 0.61 -1.33 0.00 0.00 177.39 177.52 1whj n GLY 24 N 1.71 1.05 3.96 -0.72 0.00 0.28 -4.94 105.19 106.52 1whj n GLY 24 Ca -0.27 -0.24 -0.20 0.00 0.00 0.00 0.00 46.02 45.31 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 -0.30 4.01 -0.03 0.99 1.43 0.28 -4.99 118.68 120.06 1whj s LEU 25 Ca 0.00 -0.16 -0.30 0.00 -1.03 0.00 0.00 54.13 52.64 1whj s LEU 25 Cb 0.00 -2.70 0.11 0.00 0.03 0.00 0.00 46.19 43.63 1whj s LEU 25 CO 0.00 -0.31 0.97 -1.59 0.23 0.00 0.00 176.35 175.65 1whj s LYS 26 N -4.09 0.72 -0.58 1.70 0.00 -1.26 -4.62 119.74 111.61 1whj s LYS 26 Ca 0.41 -0.28 -0.26 0.00 0.00 0.00 0.00 55.97 55.84 1whj s LYS 26 Cb -0.09 0.32 -0.09 0.00 0.00 0.00 0.00 37.83 37.97 1whj s LYS 26 CO 0.30 -0.32 2.41 -0.51 0.00 0.00 0.00 175.35 177.23 1whj s LEU 27 N -2.46 3.25 0.00 2.77 1.43 -1.26 -1.41 118.68 121.00 1whj s LEU 27 Ca 0.07 0.79 0.00 0.00 -1.03 0.00 0.00 54.13 53.96 1whj s LEU 27 Cb -0.01 -2.51 0.00 0.00 0.03 0.00 0.00 46.19 43.70 1whj s LEU 27 CO -0.07 -3.17 0.00 0.61 0.23 0.00 0.00 176.35 173.95 1whj n GLY 28 N 6.23 1.31 3.58 -3.19 0.00 -1.06 -5.03 105.19 107.04 1whj n GLY 28 Ca 0.40 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.17 1.00 -0.17 1.61 1.11 -0.50 -4.70 116.67 114.85 1whj s ASP 29 Ca 0.00 0.72 -0.10 0.00 0.18 0.00 0.00 52.55 53.35 1whj s ASP 29 Cb 0.00 -1.04 -0.05 0.00 1.07 0.00 0.00 42.92 42.91 1whj s ASP 29 CO 0.00 -4.08 0.17 -0.13 1.18 0.00 0.00 175.17 172.31 1whj s ARG 30 N -5.31 4.02 0.43 8.23 1.81 -1.26 -1.81 118.95 125.05 1whj s ARG 30 Ca 0.70 -0.12 0.05 0.00 -1.72 0.00 0.00 55.73 54.64 1whj s ARG 30 Cb -0.11 -3.36 -0.06 0.00 -0.45 0.00 0.00 34.95 30.97 1whj s ARG 30 CO 0.56 0.41 0.02 0.14 -0.68 0.00 0.00 175.30 175.76 1whj s VAL 31 N 0.01 1.66 -0.08 3.52 -7.23 0.50 -3.08 120.40 115.69 1whj s VAL 31 Ca 0.12 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.26 1whj s VAL 31 Cb -0.12 -2.75 0.04 0.00 0.56 0.00 0.00 36.38 34.12 1whj s VAL 31 CO 0.01 0.00 0.14 0.54 -0.31 0.00 0.00 175.10 175.48 1whj s VAL 32 N -2.83 -0.23 -0.27 1.32 0.11 0.20 -1.56 120.40 117.13 1whj s VAL 32 Ca 0.27 0.37 -0.29 0.00 -2.93 0.00 0.00 61.98 59.40 1whj s VAL 32 Cb 0.08 -0.27 0.00 0.00 -1.53 0.00 0.00 36.38 34.66 1whj s VAL 32 CO 0.14 0.15 1.24 -0.63 -3.33 0.00 0.00 175.10 172.67 1whj s ILE 33 N 2.27 4.26 -1.84 7.04 1.01 0.11 -2.08 121.20 131.98 1whj s ILE 33 Ca 0.03 1.46 0.00 0.00 0.00 0.00 0.00 60.65 62.14 1whj s ILE 33 Cb -0.12 -4.18 0.00 0.00 0.01 0.00 0.00 42.46 38.17 1whj s ILE 33 CO -0.05 -0.39 0.00 0.00 0.00 0.00 0.00 174.94 174.49 1whj n ALA 34 N 7.22 -0.55 -2.69 9.38 0.00 0.14 -1.69 120.51 132.31 1whj n ALA 34 Ca 0.14 0.21 -0.20 0.00 0.00 0.00 0.00 53.44 53.59 1whj n ALA 34 Cb 0.46 -2.11 0.00 0.00 0.00 0.00 0.00 19.45 17.81 1whj n ALA 34 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1whj n GLY 35 N -0.84 -0.51 1.74 0.00 0.00 -1.20 -4.78 105.19 99.59 1whj n GLY 35 Ca -0.23 0.05 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 -3.33 0.00 -2.58 1.61 6.02 -0.68 -5.05 117.38 113.37 1whj n GLN 36 Ca -0.16 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.40 1whj n GLN 36 Cb 0.63 -0.07 -0.02 0.00 1.02 0.00 0.00 30.24 31.80 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 -1.54 4.17 0.13 -1.09 1.02 -0.98 -4.87 119.74 116.59 1whj s LYS 37 Ca 0.00 1.35 -0.13 0.00 0.02 0.00 0.00 55.97 57.21 1whj s LYS 37 Cb 0.00 -3.71 -0.07 0.00 -0.52 0.00 0.00 37.83 33.53 1whj s LYS 37 CO 0.00 -0.76 0.52 0.08 -0.92 0.00 0.00 175.35 174.27 1whj s VAL 38 N 3.49 4.91 -0.08 3.17 1.01 -1.26 0.09 120.40 131.72 1whj s VAL 38 Ca 0.48 0.75 -0.32 0.00 0.00 0.00 0.00 61.98 62.90 1whj s VAL 38 Cb -0.16 -3.72 0.12 0.00 0.00 0.00 0.00 36.38 32.62 1whj s VAL 38 CO 0.12 0.26 1.08 -0.83 0.00 0.00 0.00 175.10 175.73 1whj s GLY 39 N -1.71 -0.36 -0.28 4.51 0.00 -0.60 -4.40 107.32 104.48 1whj s GLY 39 Ca 0.36 1.20 -0.21 0.00 0.00 0.00 0.00 44.72 46.08 1whj s GLY 39 CO 0.19 0.39 0.67 -1.59 0.00 0.00 0.00 173.10 172.75 1whj s THR 40 N -2.74 4.93 0.16 0.90 2.01 -0.74 -0.37 115.64 119.80 1whj s THR 40 Ca 0.08 1.09 -0.32 0.00 0.31 0.00 0.00 61.69 62.86 1whj s THR 40 Cb -0.01 -4.00 -0.11 0.00 0.01 0.00 0.00 72.50 68.40 1whj s THR 40 CO -0.06 -0.07 1.72 -0.22 -0.69 0.00 0.00 174.62 175.30 1whj s LEU 41 N 2.62 4.38 -0.00 4.42 2.96 -0.75 -0.47 118.68 131.84 1whj s LEU 41 Ca 0.27 2.76 -0.00 0.00 -0.22 0.00 0.00 54.13 56.94 1whj s LEU 41 Cb -0.15 -3.59 -0.00 0.00 0.50 0.00 0.00 46.19 42.95 1whj s LEU 41 CO 0.10 -0.95 -0.00 0.54 -1.32 0.00 0.00 176.35 174.72 1whj n ARG 42 N 4.60 0.00 -4.24 1.98 5.12 0.88 -2.57 116.66 122.43 1whj n ARG 42 Ca 0.16 0.00 -0.15 0.00 -1.93 0.00 0.00 57.85 55.93 1whj n ARG 42 Cb 0.37 -0.90 -0.10 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 1.29 -0.01 -1.55 5.36 -0.25 -4.86 117.98 115.96 1whj s PHE 43 Ca -0.00 -0.68 -0.20 0.00 -0.96 0.00 0.00 56.93 55.09 1whj s PHE 43 Cb 0.00 -0.66 0.04 0.00 -0.34 0.00 0.00 43.02 42.05 1whj s PHE 43 CO 0.00 0.10 0.43 0.00 -1.46 0.00 0.00 175.22 174.30 1whj n GLY 45 N 1.01 0.24 3.92 0.00 0.00 0.51 -4.95 105.19 105.92 1whj n GLY 45 Ca -0.20 -2.04 -0.27 0.00 0.00 0.00 0.00 46.02 43.51 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 5.07 0.14 2.61 -4.23 -1.26 -0.14 115.64 117.83 1whj s THR 46 Ca 0.00 -0.17 0.01 0.00 -1.18 0.00 0.00 61.69 60.35 1whj s THR 46 Cb 0.00 -3.79 0.01 0.00 1.34 0.00 0.00 72.50 70.07 1whj s THR 46 CO 0.00 -0.42 0.11 0.35 -0.54 0.00 0.00 174.62 174.12 1whj n THR 47 N -1.29 0.00 -1.58 3.99 -2.24 -1.26 -4.94 114.28 106.95 1whj n THR 47 Ca -0.03 -0.54 0.01 0.00 -2.27 0.00 0.00 64.05 61.22 1whj n THR 47 Cb 0.55 -0.43 0.19 0.00 -2.10 0.00 0.00 70.33 68.55 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 -0.87 1.79 0.00 -0.78 -0.58 -1.26 -4.70 120.64 114.24 1whj n GLU 48 Ca -0.00 -3.33 0.00 0.00 -0.42 0.00 0.00 57.16 53.41 1whj n GLU 48 Cb 0.16 -1.72 0.00 0.00 -0.57 0.00 0.00 31.44 29.30 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 -0.30 -4.26 -0.32 1.16 -1.26 -5.11 117.46 106.27 1whj n PHE 49 Ca 0.25 0.00 -0.23 0.00 -1.87 0.00 0.00 57.45 55.60 1whj n PHE 49 Cb 0.81 0.32 -0.07 0.00 -1.61 0.00 0.00 39.48 38.94 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 -1.65 3.22 0.30 1.98 0.00 -1.26 -5.14 121.76 119.21 1whj s ALA 50 Ca 0.00 -1.60 0.01 0.00 0.00 0.00 0.00 51.96 50.37 1whj s ALA 50 Cb 0.00 -0.86 -0.03 0.00 0.00 0.00 0.00 23.12 22.22 1whj s ALA 50 CO 0.00 0.28 0.48 0.45 0.00 0.00 0.00 175.76 176.98 1whj s SER 51 N -3.64 6.32 0.00 0.00 0.15 -1.26 -4.32 113.70 110.95 1whj s SER 51 Ca 0.31 0.37 0.00 0.00 0.70 0.00 0.00 55.95 57.34 1whj s SER 51 Cb -0.07 -2.00 0.00 0.00 -1.71 0.00 0.00 66.02 62.24 1whj s SER 51 CO 0.20 -0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.05 1whj n GLY 52 N -1.50 -2.02 3.83 9.45 0.00 -1.26 -4.96 105.19 108.73 1whj n GLY 52 Ca -0.06 -1.89 -0.34 0.00 0.00 0.00 0.00 46.02 43.74 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 -0.11 4.16 0.24 1.61 1.11 -1.26 -4.55 119.66 120.85 1whj s GLN 53 Ca 0.00 0.86 -0.17 0.00 0.01 0.00 0.00 55.36 56.06 1whj s GLN 53 Cb 0.00 -2.53 0.02 0.00 -1.01 0.00 0.00 33.01 29.49 1whj s GLN 53 CO 0.00 0.19 0.56 -1.58 0.01 0.00 0.00 175.29 174.47 1whj s TRP 54 N -1.87 0.02 -0.20 0.91 0.52 0.81 -3.23 118.94 115.90 1whj s TRP 54 Ca 0.52 -0.40 -0.15 0.00 0.02 0.00 0.00 56.10 56.10 1whj s TRP 54 Cb -0.12 0.41 0.06 0.00 -1.15 0.00 0.00 33.47 32.67 1whj s TRP 54 CO 0.18 -1.03 0.51 0.00 0.02 0.00 0.00 176.95 176.63 1whj s ALA 55 N -3.93 -1.30 -0.60 0.98 0.00 -0.60 -0.36 121.76 115.95 1whj s ALA 55 Ca 0.14 1.63 -0.22 0.00 0.00 0.00 0.00 51.96 53.51 1whj s ALA 55 Cb -0.02 -0.96 0.06 0.00 0.00 0.00 0.00 23.12 22.20 1whj s ALA 55 CO 0.04 -0.27 0.90 0.20 0.00 0.00 0.00 175.76 176.62 1whj s GLY 56 N 0.82 1.46 -0.08 0.00 0.00 0.76 -2.88 107.32 107.40 1whj s GLY 56 Ca -0.04 -1.66 -0.04 0.00 0.00 0.00 0.00 44.72 42.98 1whj s GLY 56 CO -0.07 1.95 0.08 -0.42 0.00 0.00 0.00 173.10 174.65 1whj s ILE 57 N 3.76 4.94 -0.45 0.90 1.09 -0.23 -0.08 121.20 131.14 1whj s ILE 57 Ca 0.23 -0.09 -0.11 0.00 -1.10 0.00 0.00 60.65 59.58 1whj s ILE 57 Cb -0.16 -3.16 0.09 0.00 -1.06 0.00 0.00 42.46 38.17 1whj s ILE 57 CO 0.13 0.54 0.31 -0.70 -0.10 0.00 0.00 174.94 175.13 1whj s GLU 58 N -1.18 2.66 0.45 2.79 -6.30 0.38 -0.70 118.70 116.81 1whj s GLU 58 Ca 0.17 -1.52 -0.25 0.00 -2.50 0.00 0.00 54.97 50.86 1whj s GLU 58 Cb -0.12 -3.90 -0.08 0.00 0.00 0.00 0.00 34.13 30.03 1whj s GLU 58 CO 0.06 -1.04 1.44 1.28 0.02 0.00 0.00 175.26 177.03 1whj n LEU 59 N 4.98 5.19 0.13 2.70 4.77 -0.32 -1.79 117.00 132.66 1whj n LEU 59 Ca -0.10 1.12 -0.00 0.00 -0.03 0.00 0.00 56.01 57.00 1whj n LEU 59 Cb 0.42 -1.61 0.27 0.00 -2.33 0.00 0.00 43.42 40.18 1whj n LEU 59 CO 0.42 -0.14 0.67 0.44 -1.33 0.00 0.00 177.39 177.45 1whj h ASP 60 N 2.29 0.14 -2.69 -1.43 5.19 -1.86 -3.44 116.42 114.61 1whj h ASP 60 Ca -0.51 -0.05 -0.59 0.00 -0.62 0.00 0.00 57.03 55.25 1whj h ASP 60 Cb 1.27 -0.04 -0.11 0.00 0.18 0.00 0.00 39.33 40.63 1whj h ASP 60 CO 0.61 0.53 -0.67 -1.61 -3.12 0.00 0.00 179.24 174.98 1whj s GLU 61 N -4.13 2.28 -1.02 3.56 2.02 -1.26 -5.03 118.70 115.12 1whj s GLU 61 Ca -0.04 -1.25 -0.25 0.00 0.02 0.00 0.00 54.97 53.46 1whj s GLU 61 Cb 0.14 -2.24 -0.12 0.00 0.10 0.00 0.00 34.13 32.01 1whj s GLU 61 CO 0.75 0.42 2.06 -1.25 0.02 0.00 0.00 175.26 177.27 1whj s PRO 62 N -3.16 2.05 -0.10 0.39 0.04 -1.26 -4.49 135.00 128.48 1whj s PRO 62 Ca 0.28 -0.47 0.19 0.00 0.04 0.00 0.00 61.00 61.03 1whj s PRO 62 Cb -0.08 -5.05 0.36 0.00 0.04 0.00 0.00 34.50 29.76 1whj s PRO 62 CO 0.18 -4.25 1.16 0.39 0.04 0.00 0.00 177.00 174.52 1whj n GLU 63 N 8.51 0.55 -4.34 4.56 1.02 -0.94 -4.96 120.64 125.04 1whj n GLU 63 Ca 0.43 -2.06 -0.24 0.00 -0.02 0.00 0.00 57.16 55.27 1whj n GLU 63 Cb 0.46 -0.23 -0.08 0.00 -0.02 0.00 0.00 31.44 31.57 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 -2.13 1.73 -0.38 0.62 0.00 -0.54 -4.94 107.32 101.68 1whj s GLY 64 Ca 0.23 -1.67 0.06 0.00 0.00 0.00 0.00 44.72 43.34 1whj s GLY 64 CO -0.10 -1.73 1.66 0.28 0.00 0.00 0.00 173.10 173.21 1whj n LYS 65 N -0.60 2.14 -4.03 2.90 4.01 -1.21 -4.16 118.16 117.20 1whj n LYS 65 Ca -0.07 -3.20 -0.10 0.00 -0.51 0.00 0.00 58.31 54.43 1whj n LYS 65 Cb 0.58 -2.01 -0.06 0.00 -0.51 0.00 0.00 35.03 33.03 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 -2.11 -0.02 -0.15 4.39 0.01 -1.05 -4.98 114.94 111.03 1whj s ASN 66 Ca 0.51 -1.02 0.17 0.00 -0.71 0.00 0.00 52.86 51.80 1whj s ASN 66 Cb 0.44 0.55 0.43 0.00 0.41 0.00 0.00 41.25 43.09 1whj s ASN 66 CO 0.04 -1.10 1.19 -0.46 -1.51 0.00 0.00 177.10 175.26 1whj n ASN 67 N -0.39 1.71 0.00 -1.22 0.23 -1.26 -1.21 115.26 113.11 1whj n ASN 67 Ca -0.01 -3.12 0.00 0.00 -0.53 0.00 0.00 54.58 50.92 1whj n ASN 67 Cb 0.63 -0.43 0.00 0.00 -2.08 0.00 0.00 39.78 37.89 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 -0.49 3.04 3.40 4.83 0.00 -1.26 -4.40 105.19 110.30 1whj n GLY 68 Ca 0.16 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.98 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 0.63 2.34 -0.30 1.61 1.04 -1.26 -2.59 113.70 115.18 1whj s SER 69 Ca 0.00 -1.24 -0.03 0.00 0.48 0.00 0.00 55.95 55.15 1whj s SER 69 Cb 0.00 -0.09 0.10 0.00 0.10 0.00 0.00 66.02 66.13 1whj s SER 69 CO 0.00 -0.47 0.12 -0.69 0.98 0.00 0.00 173.24 173.18 1whj s VAL 70 N -3.23 0.19 0.00 5.02 1.01 -1.04 -4.94 120.40 117.41 1whj s VAL 70 Ca 0.31 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.35 1whj s VAL 70 Cb 0.06 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.27 1whj s VAL 70 CO 0.12 -0.71 0.00 0.61 0.00 0.00 0.00 175.10 175.11 1whj n GLY 71 N 5.14 1.73 1.90 4.51 0.00 -1.26 -3.38 105.19 113.83 1whj n GLY 71 Ca -0.05 -0.54 -0.18 0.00 0.00 0.00 0.00 46.02 45.25 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 11.74 2.12 -4.15 1.61 5.12 -1.26 -4.95 116.66 126.88 1whj n ARG 72 Ca 0.00 -3.07 -0.16 0.00 -1.93 0.00 0.00 57.85 52.69 1whj n ARG 72 Cb 0.00 -2.07 -0.12 0.00 -1.16 0.00 0.00 32.46 29.12 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1whj s VAL 73 N -3.29 0.94 0.02 1.55 1.01 -1.22 -5.16 120.40 114.26 1whj s VAL 73 Ca 0.53 -1.34 0.08 0.00 0.00 0.00 0.00 61.98 61.25 1whj s VAL 73 Cb 0.46 -1.04 -0.02 0.00 0.00 0.00 0.00 36.38 35.77 1whj s VAL 73 CO 0.07 -0.35 -0.24 -1.58 0.00 0.00 0.00 175.10 173.01 1whj s GLN 74 N -1.97 1.78 0.07 2.72 2.00 -1.26 -2.50 119.66 120.49 1whj s GLN 74 Ca -0.02 -0.96 0.00 0.00 -2.00 0.00 0.00 55.36 52.38 1whj s GLN 74 Cb -0.08 -1.83 0.00 0.00 0.80 0.00 0.00 33.01 31.89 1whj s GLN 74 CO 0.01 0.49 0.00 0.66 -0.50 0.00 0.00 175.29 175.95 1whj n TYR 75 N 2.11 -0.41 -4.20 1.67 4.02 -1.22 -5.02 117.16 114.11 1whj n TYR 75 Ca -0.16 0.07 -0.12 0.00 -0.01 0.00 0.00 57.90 57.68 1whj n TYR 75 Cb 0.52 0.20 -0.10 0.00 -0.02 0.00 0.00 39.34 39.94 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 -1.42 1.03 -0.11 -0.72 -0.71 -1.07 -4.93 117.98 110.05 1whj s PHE 76 Ca 0.00 -0.94 -0.11 0.00 -1.04 0.00 0.00 56.93 54.83 1whj s PHE 76 Cb 0.00 -0.59 -0.05 0.00 -1.21 0.00 0.00 43.02 41.18 1whj s PHE 76 CO 0.00 -0.16 0.26 0.15 -1.34 0.00 0.00 175.22 174.13 1whj s LYS 77 N -3.86 3.90 0.11 1.99 3.01 -1.26 -4.27 119.74 119.35 1whj s LYS 77 Ca 0.17 0.07 -0.11 0.00 -1.01 0.00 0.00 55.97 55.08 1whj s LYS 77 Cb 0.05 -3.30 0.04 0.00 -1.01 0.00 0.00 37.83 33.62 1whj s LYS 77 CO -0.01 0.53 0.54 0.00 0.51 0.00 0.00 175.35 176.92 1whj s ALA 79 N -1.56 3.74 0.19 0.00 0.00 -1.26 -4.72 121.76 118.15 1whj s ALA 79 Ca 0.12 -1.07 -0.31 0.00 0.00 0.00 0.00 51.96 50.70 1whj s ALA 79 Cb -0.02 -2.17 -0.10 0.00 0.00 0.00 0.00 23.12 20.83 1whj s ALA 79 CO 0.03 -0.47 1.52 -2.14 0.00 0.00 0.00 175.76 174.70 1whj s PRO 80 N -4.63 4.24 -1.22 0.00 0.02 -1.26 -2.71 135.00 129.45 1whj s PRO 80 Ca 0.50 2.33 -0.06 0.00 0.02 0.00 0.00 61.00 63.79 1whj s PRO 80 Cb -0.10 -3.14 0.01 0.00 0.02 0.00 0.00 34.50 31.28 1whj s PRO 80 CO 0.39 -0.54 0.80 1.63 -0.33 0.00 0.00 177.00 178.95 1whj n LYS 81 N 3.42 -5.67 0.00 5.54 4.76 -0.35 -4.88 118.16 120.97 1whj n LYS 81 Ca 0.11 0.73 0.00 0.00 -2.87 0.00 0.00 58.31 56.28 1whj n LYS 81 Cb 0.39 -5.35 0.00 0.00 -1.84 0.00 0.00 35.03 28.23 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 -4.50 0.00 -2.50 2.13 4.02 -1.10 -1.47 117.16 113.74 1whj n TYR 82 Ca -0.04 0.00 -0.29 0.00 -0.01 0.00 0.00 57.90 57.56 1whj n TYR 82 Cb 0.57 0.03 -0.01 0.00 -0.02 0.00 0.00 39.34 39.91 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 -4.08 1.70 0.04 2.72 0.00 -1.22 -1.18 107.32 105.30 1whj s GLY 83 Ca 0.00 -0.27 -0.27 0.00 0.00 0.00 0.00 44.72 44.18 1whj s GLY 83 CO 0.00 -0.06 0.63 -1.50 0.00 0.00 0.00 173.10 172.17 1whj s ILE 84 N -2.73 0.00 0.10 0.90 2.07 0.13 -2.52 121.20 119.15 1whj s ILE 84 Ca 0.51 -0.02 0.07 0.00 -1.41 0.00 0.00 60.65 59.79 1whj s ILE 84 Cb -0.10 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.45 1whj s ILE 84 CO 0.42 -0.01 -0.07 -0.36 -1.91 0.00 0.00 174.94 173.00 1whj s PHE 85 N -2.32 2.80 0.04 3.50 0.40 -1.26 -1.06 117.98 120.08 1whj s PHE 85 Ca -0.06 -0.12 -0.28 0.00 -0.60 0.00 0.00 56.93 55.87 1whj s PHE 85 Cb -0.00 -1.46 0.07 0.00 0.51 0.00 0.00 43.02 42.14 1whj s PHE 85 CO -0.00 0.44 0.65 0.00 0.70 0.00 0.00 175.22 177.01 1whj s ALA 86 N -1.25 -1.70 -0.06 5.36 0.00 -1.14 -4.97 121.76 118.00 1whj s ALA 86 Ca 0.23 0.98 -0.32 0.00 0.00 0.00 0.00 51.96 52.84 1whj s ALA 86 Cb -0.11 0.37 -0.10 0.00 0.00 0.00 0.00 23.12 23.27 1whj s ALA 86 CO 0.15 -0.54 1.95 -2.30 0.00 0.00 0.00 175.76 175.03 1whj n PRO 87 N 0.38 2.39 -0.24 0.00 -0.02 -1.26 -1.55 135.00 134.70 1whj n PRO 87 Ca -0.18 0.86 0.05 0.00 -2.02 0.00 0.00 63.50 62.20 1whj n PRO 87 Cb 0.60 -2.82 0.16 0.00 -0.02 0.00 0.00 33.50 31.43 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 10.26 -0.07 -2.27 2.45 5.85 -1.77 1.49 115.31 131.25 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 -0.06 0.21 -1.28 -0.34 0.00 0.00 178.44 177.92 1whj h SER 89 N 0.23 0.00 0.39 1.25 0.87 -1.89 0.69 113.55 115.09 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 -0.52 0.00 -0.80 0.29 -0.53 0.00 0.00 176.83 175.27 1whj n LYS 90 N -3.61 0.12 -4.05 2.24 4.76 0.49 -4.86 118.16 113.24 1whj n LYS 90 Ca 0.01 0.00 -0.35 0.00 -2.87 0.00 0.00 58.31 55.11 1whj n LYS 90 Cb 0.32 -1.54 -0.10 0.00 -1.84 0.00 0.00 35.03 31.87 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 -3.08 4.72 0.40 -0.18 1.01 0.24 0.25 121.20 124.57 1whj s ILE 91 Ca 0.07 -0.06 0.05 0.00 0.00 0.00 0.00 60.65 60.72 1whj s ILE 91 Cb 0.16 -3.11 -0.02 0.00 0.01 0.00 0.00 42.46 39.50 1whj s ILE 91 CO 0.77 0.48 0.19 -0.94 0.00 0.00 0.00 174.94 175.45 1whj s SER 92 N 0.20 2.57 0.32 3.58 1.04 -0.88 -4.85 113.70 115.68 1whj s SER 92 Ca 0.04 -1.76 -0.28 0.00 0.48 0.00 0.00 55.95 54.43 1whj s SER 92 Cb -0.12 0.61 -0.09 0.00 0.10 0.00 0.00 66.02 66.51 1whj s SER 92 CO 0.01 -1.03 1.09 -0.75 0.98 0.00 0.00 173.24 173.54 1whj s LYS 93 N -3.56 4.47 0.18 4.02 2.20 -1.26 -0.63 119.74 125.16 1whj s LYS 93 Ca 0.28 1.73 -0.31 0.00 -0.36 0.00 0.00 55.97 57.31 1whj s LYS 93 Cb 0.01 -2.98 -0.09 0.00 -1.51 0.00 0.00 37.83 33.26 1whj s LYS 93 CO 0.20 0.08 1.45 -1.17 -0.36 0.00 0.00 175.35 175.55 1whj s LEU 94 N -1.83 4.38 0.57 5.43 2.96 -1.18 -4.72 118.68 124.29 1whj s LEU 94 Ca 0.49 2.53 0.00 0.00 -0.22 0.00 0.00 54.13 56.93 1whj s LEU 94 Cb -0.29 -3.60 0.00 0.00 0.50 0.00 0.00 46.19 42.80 1whj s LEU 94 CO 0.37 -0.71 0.00 0.29 -1.32 0.00 0.00 176.35 174.98 1whj n LYS 95 N 3.32 -3.68 -3.97 1.98 5.02 -1.26 -4.99 118.16 114.57 1whj n LYS 95 Ca 0.10 2.90 -0.17 0.00 -2.02 0.00 0.00 58.31 59.12 1whj n LYS 95 Cb 0.40 -3.74 -0.16 0.00 -0.02 0.00 0.00 35.03 31.51 1whj n LYS 95 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1whj s ASP 96 N -5.74 0.46 -0.29 4.39 1.11 -1.26 -5.13 116.67 110.20 1whj s ASP 96 Ca 0.00 -0.04 -0.19 0.00 0.18 0.00 0.00 52.55 52.50 1whj s ASP 96 Cb 0.00 -0.22 0.15 0.00 1.07 0.00 0.00 42.92 43.92 1whj s ASP 96 CO 0.00 -0.07 1.06 -0.55 1.18 0.00 0.00 175.17 176.79 1whj s SER 97 N 0.83 -0.40 0.19 0.27 0.15 -1.26 -5.17 113.70 108.31 1whj s SER 97 Ca -0.09 0.68 -0.15 0.00 0.70 0.00 0.00 55.95 57.10 1whj s SER 97 Cb -0.12 1.01 -0.07 0.00 -1.71 0.00 0.00 66.02 65.12 1whj s SER 97 CO -0.01 -0.11 0.60 -0.83 1.20 0.00 0.00 173.24 174.09 1whj s GLY 98 N 0.91 2.45 0.03 9.45 0.00 -1.26 -5.01 107.32 113.89 1whj s GLY 98 Ca -0.04 -0.07 -0.19 0.00 0.00 0.00 0.00 44.72 44.41 1whj s GLY 98 CO -0.12 0.20 1.20 -0.56 0.00 0.00 0.00 173.10 173.82 1whj h PRO 99 N 3.26 0.44 -3.49 2.90 0.13 -2.08 -3.50 132.00 129.67 1whj h PRO 99 Ca -0.48 -0.37 0.12 0.00 -0.87 0.00 0.00 66.00 64.41 1whj h PRO 99 Cb 1.19 0.08 -0.07 0.00 0.13 0.00 0.00 31.00 32.33 1whj h PRO 99 CO 0.66 1.00 -1.04 0.43 -0.23 0.00 0.00 178.00 178.82 1whj n SER 100 N -4.30 -7.86 -3.59 1.44 7.64 -1.26 -5.08 113.62 100.61 1whj n SER 100 Ca -0.08 1.65 -0.05 0.00 1.01 0.00 0.00 58.87 61.40 1whj n SER 100 Cb 0.57 -4.79 -0.02 0.00 -1.01 0.00 0.00 64.21 58.96 1whj n SER 100 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whj s SER 101 N -5.97 -0.17 0.00 6.43 0.01 -1.26 -5.34 113.70 107.41 1whj s SER 101 Ca 0.00 -0.01 0.00 0.00 1.31 0.00 0.00 55.95 57.25 1whj s SER 101 Cb 0.00 0.18 0.00 0.00 0.21 0.00 0.00 66.02 66.41 1whj s SER 101 CO 0.00 -0.30 0.00 0.61 0.41 0.00 0.00 173.24 173.96