#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 0.00 -3.57 1.61 0.87 -2.15 -3.45 113.55 106.86 1whj h SER 2 Ca 0.00 -0.50 -0.66 0.00 -1.23 0.00 0.00 61.79 59.41 1whj h SER 2 Cb 0.00 0.00 -0.24 0.00 -0.44 0.00 0.00 62.40 61.72 1whj h SER 2 CO 0.00 1.05 -0.65 -0.44 -0.53 0.00 0.00 176.83 176.26 1whj s SER 3 N -6.25 4.91 -0.21 6.23 0.01 -1.26 -5.07 113.70 112.07 1whj s SER 3 Ca -0.19 -0.32 -0.05 0.00 1.31 0.00 0.00 55.95 56.70 1whj s SER 3 Cb 0.01 -1.87 0.10 0.00 0.21 0.00 0.00 66.02 64.48 1whj s SER 3 CO 0.46 -0.05 0.37 -0.83 0.41 0.00 0.00 173.24 173.60 1whj s GLY 4 N 1.56 -0.32 0.17 3.44 0.00 -1.26 -5.16 107.32 105.75 1whj s GLY 4 Ca 0.06 1.12 0.08 0.00 0.00 0.00 0.00 44.72 45.99 1whj s GLY 4 CO 0.02 2.43 -0.18 -0.56 0.00 0.00 0.00 173.10 174.80 1whj s SER 5 N 2.54 2.69 -0.46 1.64 0.01 -1.26 -5.04 113.70 113.82 1whj s SER 5 Ca 0.05 -0.87 0.03 0.00 1.31 0.00 0.00 55.95 56.46 1whj s SER 5 Cb -0.14 -0.16 0.58 0.00 0.21 0.00 0.00 66.02 66.52 1whj s SER 5 CO -0.13 -0.04 1.89 -1.20 0.41 0.00 0.00 173.24 174.17 1whj n SER 6 N 0.26 4.46 -3.60 2.44 7.64 -1.26 -4.97 113.62 118.60 1whj n SER 6 Ca -0.13 -3.53 -0.18 0.00 1.01 0.00 0.00 58.87 56.03 1whj n SER 6 Cb 0.57 -0.85 0.11 0.00 -1.01 0.00 0.00 64.21 63.03 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 -0.98 -0.27 3.79 0.23 0.00 -1.26 -5.10 105.19 101.60 1whj n GLY 7 Ca 0.56 -1.87 -0.30 0.00 0.00 0.00 0.00 46.02 44.42 1whj n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1whj s LEU 8 N 0.00 3.83 0.59 0.99 1.43 -1.26 -5.10 118.68 119.16 1whj s LEU 8 Ca 0.50 -0.01 -0.18 0.00 -1.03 0.00 0.00 54.13 53.41 1whj s LEU 8 Cb -0.02 -2.50 -0.04 0.00 0.03 0.00 0.00 46.19 43.66 1whj s LEU 8 CO 0.34 0.16 1.14 -2.16 0.23 0.00 0.00 176.35 176.06 1whj s PRO 9 N -2.48 3.12 -0.30 1.29 0.04 -1.26 -5.02 135.00 130.39 1whj s PRO 9 Ca 0.30 1.58 -0.10 0.00 0.04 0.00 0.00 61.00 62.81 1whj s PRO 9 Cb -0.12 -1.98 -0.02 0.00 0.04 0.00 0.00 34.50 32.42 1whj s PRO 9 CO 0.22 -1.03 0.17 -0.80 0.04 0.00 0.00 177.00 175.60 1whj s ASN 10 N -1.98 5.72 -0.06 6.66 0.01 -1.26 -5.07 114.94 118.96 1whj s ASN 10 Ca 0.72 -0.32 -0.06 0.00 -0.71 0.00 0.00 52.86 52.48 1whj s ASN 10 Cb -0.24 -2.05 0.01 0.00 0.41 0.00 0.00 41.25 39.39 1whj s ASN 10 CO 0.32 -0.14 0.17 -0.55 -1.51 0.00 0.00 177.10 175.39 1whj s SER 11 N 1.68 -0.15 -0.48 -1.22 0.15 -1.26 -5.11 113.70 107.30 1whj s SER 11 Ca 0.06 0.26 0.03 0.00 0.70 0.00 0.00 55.95 57.01 1whj s SER 11 Cb -0.17 0.34 0.16 0.00 -1.71 0.00 0.00 66.02 64.64 1whj s SER 11 CO 0.08 -0.12 0.33 -0.62 1.20 0.00 0.00 173.24 174.11 1whj s ASP 12 N -0.16 3.03 0.85 5.45 -1.08 -1.26 -5.12 116.67 118.39 1whj s ASP 12 Ca -0.03 -3.02 -0.12 0.00 -0.52 0.00 0.00 52.55 48.87 1whj s ASP 12 Cb -0.02 -0.89 0.10 0.00 -1.46 0.00 0.00 42.92 40.66 1whj s ASP 12 CO 0.01 -0.19 1.10 -1.00 0.52 0.00 0.00 175.17 175.60 1whj s HIS 13 N -0.09 2.56 0.36 -5.34 3.76 -1.26 -4.97 115.29 110.32 1whj s HIS 13 Ca 0.25 1.17 -0.28 0.00 -0.15 0.00 0.00 55.06 56.04 1whj s HIS 13 Cb -0.09 -3.16 -0.11 0.00 1.11 0.00 0.00 32.58 30.32 1whj s HIS 13 CO -0.11 -2.12 1.52 0.95 -0.85 0.00 0.00 174.74 174.13 1whj s THR 14 N -3.06 2.02 -0.11 1.30 -4.23 -1.26 -4.93 115.64 105.37 1whj s THR 14 Ca 0.62 0.02 0.11 0.00 -1.18 0.00 0.00 61.69 61.27 1whj s THR 14 Cb -0.16 -3.01 -0.24 0.00 1.34 0.00 0.00 72.50 70.43 1whj s THR 14 CO 0.55 0.01 0.40 0.35 -0.54 0.00 0.00 174.62 175.39 1whj n THR 15 N 0.78 1.56 0.15 3.99 -2.24 -1.26 -4.14 114.28 113.13 1whj n THR 15 Ca 0.02 -0.78 0.06 0.00 -2.27 0.00 0.00 64.05 61.08 1whj n THR 15 Cb 0.39 -0.97 0.52 0.00 -2.10 0.00 0.00 70.33 68.17 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 0.01 0.18 -0.53 3.42 0.02 -1.97 -1.82 113.55 112.86 1whj h SER 16 Ca -0.40 -0.01 -0.06 0.00 -0.84 0.00 0.00 61.79 60.48 1whj h SER 16 Cb 2.08 -0.05 -0.03 0.00 0.14 0.00 0.00 62.40 64.55 1whj h SER 16 CO 0.06 0.18 0.11 -0.09 -1.14 0.00 0.00 176.83 175.94 1whj h ARG 17 N 0.21 0.91 -0.01 3.45 9.65 -1.98 -1.37 114.38 125.25 1whj h ARG 17 Ca 0.05 -0.21 -0.14 0.00 -1.10 0.00 0.00 59.98 58.59 1whj h ARG 17 Cb 0.06 -0.12 -0.02 0.00 -1.39 0.00 0.00 29.97 28.50 1whj h ARG 17 CO -0.00 0.84 -0.64 0.00 2.80 0.00 0.00 179.97 182.96 1whj h ALA 18 N 1.25 0.93 -0.11 2.80 0.00 -1.53 -2.58 119.26 120.02 1whj h ALA 18 Ca 0.18 -0.58 -0.10 0.00 0.00 0.00 0.00 54.91 54.41 1whj h ALA 18 Cb 0.36 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1whj h ALA 18 CO 0.01 0.79 -0.34 0.52 0.00 0.00 0.00 179.25 180.23 1whj h MET 19 N 0.02 0.41 0.16 0.00 2.86 -1.04 -1.85 114.93 115.49 1whj h MET 19 Ca -0.01 -0.30 -0.01 0.00 -2.06 0.00 0.00 59.70 57.32 1whj h MET 19 Cb 1.14 0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.85 1whj h MET 19 CO 0.09 0.93 -0.07 -0.07 1.06 0.00 0.00 176.91 178.84 1whj h LEU 20 N -0.02 -0.18 -1.02 1.22 3.38 -1.28 0.74 115.31 118.16 1whj h LEU 20 Ca -0.01 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 57.86 1whj h LEU 20 Cb 0.96 0.05 -0.05 0.00 0.09 0.00 0.00 40.66 41.71 1whj h LEU 20 CO 0.07 -0.01 0.63 0.00 0.09 0.00 0.00 178.44 179.22 1whj h THR 21 N -0.34 1.25 0.21 0.22 1.03 -1.55 0.85 112.91 114.59 1whj h THR 21 Ca -0.02 -0.49 -0.01 0.00 -0.01 0.00 0.00 66.41 65.88 1whj h THR 21 Cb 0.26 -0.16 0.00 0.00 -1.07 0.00 0.00 68.15 67.19 1whj h THR 21 CO 0.03 0.25 -0.10 0.28 -0.01 0.00 0.00 175.52 175.97 1whj h SER 22 N 1.32 -0.24 -0.16 0.00 0.02 -1.16 -3.31 113.55 110.02 1whj h SER 22 Ca 0.35 0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.35 1whj h SER 22 Cb -0.13 0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 1whj h SER 22 CO -0.07 0.08 0.11 -0.07 -1.14 0.00 0.00 176.83 175.74 1whj h LEU 23 N -0.79 0.04 -2.94 5.07 3.38 0.48 -3.47 115.31 117.09 1whj h LEU 23 Ca -0.03 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 1whj h LEU 23 Cb 0.22 -0.01 0.01 0.00 0.09 0.00 0.00 40.66 40.97 1whj h LEU 23 CO 0.05 0.03 -0.05 0.61 0.09 0.00 0.00 178.44 179.17 1whj n GLY 24 N -1.56 0.15 3.21 0.83 0.00 0.29 -4.84 105.19 103.28 1whj n GLY 24 Ca 0.01 -0.16 -0.15 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.75 2.44 -0.01 0.99 1.43 -0.90 -4.91 118.68 114.97 1whj s LEU 25 Ca 0.03 -0.86 -0.13 0.00 -1.03 0.00 0.00 54.13 52.14 1whj s LEU 25 Cb -0.00 -0.37 0.02 0.00 0.03 0.00 0.00 46.19 45.87 1whj s LEU 25 CO 0.08 -0.25 0.26 -0.54 0.23 0.00 0.00 176.35 176.13 1whj s LYS 26 N -3.00 0.62 0.29 1.70 -0.14 -1.26 -4.77 119.74 113.17 1whj s LYS 26 Ca 0.09 -0.26 -0.30 0.00 -1.36 0.00 0.00 55.97 54.14 1whj s LYS 26 Cb -0.02 0.27 -0.11 0.00 -1.68 0.00 0.00 37.83 36.29 1whj s LYS 26 CO 0.01 -0.17 1.59 -0.51 -0.76 0.00 0.00 175.35 175.51 1whj s LEU 27 N -1.36 4.35 0.00 3.17 1.43 -1.26 -2.23 118.68 122.77 1whj s LEU 27 Ca -0.14 2.93 0.00 0.00 -1.03 0.00 0.00 54.13 55.90 1whj s LEU 27 Cb -0.06 -3.63 0.00 0.00 0.03 0.00 0.00 46.19 42.53 1whj s LEU 27 CO 0.03 -0.91 0.00 0.61 0.23 0.00 0.00 176.35 176.32 1whj n GLY 28 N 2.22 2.99 3.69 -3.19 0.00 -0.35 -5.05 105.19 105.50 1whj n GLY 28 Ca 0.08 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.81 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 0.99 2.46 -0.05 1.61 1.11 -0.95 -4.68 116.67 117.16 1whj s ASP 29 Ca 0.00 0.98 -0.23 0.00 0.18 0.00 0.00 52.55 53.47 1whj s ASP 29 Cb 0.00 -1.52 -0.04 0.00 1.07 0.00 0.00 42.92 42.43 1whj s ASP 29 CO 0.00 -3.21 0.69 -0.13 1.18 0.00 0.00 175.17 173.70 1whj s ARG 30 N -5.16 4.43 0.32 8.23 1.81 -1.26 -2.47 118.95 124.85 1whj s ARG 30 Ca 0.66 0.88 0.06 0.00 -1.72 0.00 0.00 55.73 55.61 1whj s ARG 30 Cb -0.15 -3.43 -0.06 0.00 -0.45 0.00 0.00 34.95 30.86 1whj s ARG 30 CO 0.56 0.12 -0.01 0.14 -0.68 0.00 0.00 175.30 175.43 1whj s VAL 31 N 0.59 1.60 -0.08 3.52 -7.23 -0.48 -3.70 120.40 114.62 1whj s VAL 31 Ca 0.37 -2.07 0.01 0.00 -1.81 0.00 0.00 61.98 58.48 1whj s VAL 31 Cb -0.18 -2.66 0.02 0.00 0.56 0.00 0.00 36.38 34.12 1whj s VAL 31 CO 0.18 -0.15 -0.08 0.54 -0.31 0.00 0.00 175.10 175.28 1whj s VAL 32 N -3.03 0.93 -0.35 1.32 0.11 -0.36 -1.45 120.40 117.57 1whj s VAL 32 Ca 0.33 -0.31 -0.28 0.00 -2.93 0.00 0.00 61.98 58.79 1whj s VAL 32 Cb 0.06 -0.91 0.02 0.00 -1.53 0.00 0.00 36.38 34.02 1whj s VAL 32 CO 0.14 0.33 1.03 -0.63 -3.33 0.00 0.00 175.10 172.64 1whj s ILE 33 N 1.14 4.50 -1.77 7.04 1.01 0.28 -1.83 121.20 131.57 1whj s ILE 33 Ca -0.06 1.49 0.00 0.00 0.00 0.00 0.00 60.65 62.07 1whj s ILE 33 Cb -0.14 -4.40 0.00 0.00 0.01 0.00 0.00 42.46 37.92 1whj s ILE 33 CO -0.02 -0.56 0.00 0.00 0.00 0.00 0.00 174.94 174.37 1whj n ALA 34 N 6.94 -0.58 -2.23 9.38 0.00 -0.71 -1.67 120.51 131.64 1whj n ALA 34 Ca 0.10 0.18 -0.19 0.00 0.00 0.00 0.00 53.44 53.52 1whj n ALA 34 Cb 0.48 -2.15 -0.02 0.00 0.00 0.00 0.00 19.45 17.76 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 -0.98 -0.01 1.18 0.00 0.00 -1.24 -4.78 105.19 99.35 1whj n GLY 35 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.83 0.00 -2.21 1.61 6.02 -0.67 -5.08 117.38 114.22 1whj n GLN 36 Ca -0.22 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.36 1whj n GLN 36 Cb 0.67 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.90 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 -0.71 4.40 -0.18 -1.09 1.02 -0.94 -4.80 119.74 117.45 1whj s LYS 37 Ca 0.00 2.09 -0.05 0.00 0.02 0.00 0.00 55.97 58.03 1whj s LYS 37 Cb 0.00 -3.15 -0.03 0.00 -0.52 0.00 0.00 37.83 34.13 1whj s LYS 37 CO 0.00 -0.18 0.01 0.08 -0.92 0.00 0.00 175.35 174.34 1whj s VAL 38 N -0.47 4.15 0.12 3.17 1.01 -1.26 0.10 120.40 127.22 1whj s VAL 38 Ca 0.53 -0.25 -0.16 0.00 0.00 0.00 0.00 61.98 62.09 1whj s VAL 38 Cb -0.37 -2.86 0.04 0.00 0.00 0.00 0.00 36.38 33.18 1whj s VAL 38 CO 0.44 0.45 0.40 -0.83 0.00 0.00 0.00 175.10 175.56 1whj s GLY 39 N 0.67 -0.28 -0.12 4.51 0.00 -0.53 -4.30 107.32 107.27 1whj s GLY 39 Ca 0.00 -0.02 -0.27 0.00 0.00 0.00 0.00 44.72 44.43 1whj s GLY 39 CO 0.02 -0.29 0.88 -1.59 0.00 0.00 0.00 173.10 172.12 1whj s THR 40 N -3.74 4.88 -0.15 0.90 2.01 -0.58 -1.38 115.64 117.57 1whj s THR 40 Ca 0.02 1.76 -0.29 0.00 0.31 0.00 0.00 61.69 63.49 1whj s THR 40 Cb 0.02 -4.19 -0.02 0.00 0.01 0.00 0.00 72.50 68.31 1whj s THR 40 CO -0.12 0.07 1.40 -0.22 -0.69 0.00 0.00 174.62 175.06 1whj s LEU 41 N 1.79 4.17 -0.11 4.42 2.96 -1.03 -1.02 118.68 129.86 1whj s LEU 41 Ca 0.42 1.79 0.07 0.00 -0.22 0.00 0.00 54.13 56.20 1whj s LEU 41 Cb -0.18 -3.54 -0.12 0.00 0.50 0.00 0.00 46.19 42.86 1whj s LEU 41 CO 0.16 -0.87 0.00 0.54 -1.32 0.00 0.00 176.35 174.87 1whj n ARG 42 N 6.88 1.92 -3.83 1.98 5.12 -0.61 -1.21 116.66 126.92 1whj n ARG 42 Ca 0.15 0.01 -0.12 0.00 -1.93 0.00 0.00 57.85 55.96 1whj n ARG 42 Cb 0.44 -1.26 -0.12 0.00 -1.16 0.00 0.00 32.46 30.36 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 -2.25 -0.14 -0.16 -1.55 5.36 -0.60 -4.86 117.98 113.78 1whj s PHE 43 Ca -0.08 0.34 -0.04 0.00 -0.96 0.00 0.00 56.93 56.19 1whj s PHE 43 Cb 0.03 0.04 0.06 0.00 -0.34 0.00 0.00 43.02 42.81 1whj s PHE 43 CO 0.40 -0.10 0.07 0.00 -1.46 0.00 0.00 175.22 174.13 1whj n GLY 45 N 5.23 -0.31 3.27 0.00 0.00 0.15 -5.01 105.19 108.52 1whj n GLY 45 Ca -0.07 0.52 -0.15 0.00 0.00 0.00 0.00 46.02 46.33 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 0.96 0.32 2.61 -4.23 -1.26 0.79 115.64 114.84 1whj s THR 46 Ca 0.00 -2.02 0.01 0.00 -1.18 0.00 0.00 61.69 58.49 1whj s THR 46 Cb 0.00 -2.06 0.01 0.00 1.34 0.00 0.00 72.50 71.78 1whj s THR 46 CO 0.00 -0.55 0.05 0.35 -0.54 0.00 0.00 174.62 173.93 1whj n THR 47 N -0.27 0.00 -1.63 3.99 -2.24 -1.23 -4.81 114.28 108.10 1whj n THR 47 Ca -0.08 -1.47 0.06 0.00 -2.27 0.00 0.00 64.05 60.29 1whj n THR 47 Cb 0.62 0.20 0.12 0.00 -2.10 0.00 0.00 70.33 69.18 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 -0.89 0.98 0.00 -0.78 -0.58 -1.26 -4.36 120.64 113.75 1whj n GLU 48 Ca -0.11 -2.49 0.00 0.00 -0.42 0.00 0.00 57.16 54.15 1whj n GLU 48 Cb 0.40 -1.14 0.00 0.00 -0.57 0.00 0.00 31.44 30.13 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 -0.79 0.00 -0.03 -0.32 1.16 -1.26 -4.85 117.46 111.37 1whj n PHE 49 Ca 0.13 0.00 0.03 0.00 -1.87 0.00 0.00 57.45 55.74 1whj n PHE 49 Cb 0.75 0.08 -0.15 0.00 -1.61 0.00 0.00 39.48 38.55 1whj n PHE 49 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 1whj n ALA 50 N -2.21 2.28 -1.70 1.98 0.00 -1.26 -5.09 120.51 114.51 1whj n ALA 50 Ca 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 53.44 52.67 1whj n ALA 50 Cb 0.24 -0.60 0.00 0.00 0.00 0.00 0.00 19.45 19.08 1whj n ALA 50 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1whj n SER 51 N -2.50 -7.11 0.00 0.00 7.64 -1.26 -5.06 113.62 105.32 1whj n SER 51 Ca -0.14 1.07 0.00 0.00 1.01 0.00 0.00 58.87 60.81 1whj n SER 51 Cb 0.79 -3.96 0.00 0.00 -1.01 0.00 0.00 64.21 60.03 1whj n SER 51 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 52 N 1.37 0.79 3.55 0.23 0.00 -1.26 -4.98 105.19 104.88 1whj n GLY 52 Ca 0.00 -2.10 -0.41 0.00 0.00 0.00 0.00 46.02 43.51 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 -1.07 3.19 0.50 1.61 1.11 -1.26 -3.47 119.66 120.26 1whj s GLN 53 Ca 0.00 -0.22 0.04 0.00 0.01 0.00 0.00 55.36 55.20 1whj s GLN 53 Cb 0.00 -4.18 -0.01 0.00 -1.01 0.00 0.00 33.01 27.81 1whj s GLN 53 CO 0.00 -2.15 0.18 -1.58 0.01 0.00 0.00 175.29 171.75 1whj s TRP 54 N 5.79 1.97 -0.13 0.91 0.52 0.24 0.99 118.94 129.23 1whj s TRP 54 Ca 0.36 -0.82 -0.06 0.00 0.02 0.00 0.00 56.10 55.60 1whj s TRP 54 Cb -0.08 -1.80 0.05 0.00 -1.15 0.00 0.00 33.47 30.49 1whj s TRP 54 CO 0.15 -0.02 0.29 0.00 0.02 0.00 0.00 176.95 177.40 1whj s ALA 55 N -2.77 -0.69 -1.08 0.98 0.00 0.27 -0.68 121.76 117.79 1whj s ALA 55 Ca 0.25 1.12 -0.21 0.00 0.00 0.00 0.00 51.96 53.12 1whj s ALA 55 Cb 0.01 -0.81 0.07 0.00 0.00 0.00 0.00 23.12 22.40 1whj s ALA 55 CO 0.14 -0.33 1.47 0.20 0.00 0.00 0.00 175.76 177.24 1whj s GLY 56 N 1.59 1.52 0.03 0.00 0.00 0.21 -2.40 107.32 108.28 1whj s GLY 56 Ca -0.07 -2.56 -0.04 0.00 0.00 0.00 0.00 44.72 42.05 1whj s GLY 56 CO -0.10 2.56 0.25 -0.42 0.00 0.00 0.00 173.10 175.39 1whj s ILE 57 N 4.25 5.34 -0.23 0.90 1.01 -0.38 -1.55 121.20 130.53 1whj s ILE 57 Ca 0.46 -0.05 -0.04 0.00 0.00 0.00 0.00 60.65 61.01 1whj s ILE 57 Cb 0.00 -3.58 -0.01 0.00 0.01 0.00 0.00 42.46 38.88 1whj s ILE 57 CO -0.05 0.26 -0.03 -0.70 0.00 0.00 0.00 174.94 174.42 1whj s GLU 58 N -2.09 3.34 0.39 2.79 2.12 -0.19 -1.05 118.70 124.01 1whj s GLU 58 Ca 0.31 -0.65 -0.25 0.00 0.36 0.00 0.00 54.97 54.74 1whj s GLU 58 Cb -0.13 -3.04 -0.09 0.00 0.26 0.00 0.00 34.13 31.14 1whj s GLU 58 CO 0.20 -0.22 1.10 -0.51 -0.54 0.00 0.00 175.26 175.29 1whj s LEU 59 N 1.48 4.20 0.32 2.70 1.43 -1.04 -1.53 118.68 126.25 1whj s LEU 59 Ca 0.05 2.17 0.09 0.00 -1.03 0.00 0.00 54.13 55.41 1whj s LEU 59 Cb -0.15 -4.07 0.55 0.00 0.03 0.00 0.00 46.19 42.55 1whj s LEU 59 CO -0.03 -0.52 1.74 -0.78 0.23 0.00 0.00 176.35 176.99 1whj h ASP 60 N 2.69 0.15 -2.07 2.29 3.58 -1.91 -3.45 116.42 117.71 1whj h ASP 60 Ca -0.48 -0.06 -0.52 0.00 0.42 0.00 0.00 57.03 56.39 1whj h ASP 60 Cb 1.22 -0.04 -0.06 0.00 1.72 0.00 0.00 39.33 42.17 1whj h ASP 60 CO 0.63 0.54 -0.54 -1.61 -2.88 0.00 0.00 179.24 175.38 1whj s GLU 61 N -4.14 2.63 -1.14 0.28 2.02 -1.26 -5.03 118.70 112.06 1whj s GLU 61 Ca -0.04 -1.28 -0.22 0.00 0.02 0.00 0.00 54.97 53.45 1whj s GLU 61 Cb 0.14 -2.38 -0.06 0.00 0.10 0.00 0.00 34.13 31.93 1whj s GLU 61 CO 0.75 0.27 1.90 -1.25 0.02 0.00 0.00 175.26 176.96 1whj s PRO 62 N -3.83 2.70 -0.02 0.39 0.04 -1.26 -4.47 135.00 128.55 1whj s PRO 62 Ca 0.35 -1.11 0.21 0.00 0.04 0.00 0.00 61.00 60.49 1whj s PRO 62 Cb -0.06 -5.25 0.36 0.00 0.04 0.00 0.00 34.50 29.59 1whj s PRO 62 CO 0.24 -3.64 1.14 0.39 0.04 0.00 0.00 177.00 175.17 1whj n GLU 63 N 8.41 0.11 -4.08 4.56 -0.58 -1.16 -4.99 120.64 122.90 1whj n GLU 63 Ca 0.44 -1.91 -0.22 0.00 -0.42 0.00 0.00 57.16 55.05 1whj n GLU 63 Cb 0.47 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 31.30 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 1whj s GLY 64 N -1.92 1.40 -0.09 0.62 0.00 0.20 -4.94 107.32 102.60 1whj s GLY 64 Ca 0.28 -1.35 0.20 0.00 0.00 0.00 0.00 44.72 43.85 1whj s GLY 64 CO -0.13 -1.38 0.33 0.28 0.00 0.00 0.00 173.10 172.19 1whj n LYS 65 N -1.13 0.69 -3.70 2.90 5.02 -1.19 -4.13 118.16 116.62 1whj n LYS 65 Ca -0.08 -0.13 -0.21 0.00 -2.02 0.00 0.00 58.31 55.87 1whj n LYS 65 Cb 0.57 -1.51 -0.03 0.00 -0.02 0.00 0.00 35.03 34.04 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1whj s ASN 66 N -4.81 5.18 -0.25 4.39 0.01 -0.17 -4.74 114.94 114.56 1whj s ASN 66 Ca -0.09 -0.60 0.10 0.00 -0.71 0.00 0.00 52.86 51.56 1whj s ASN 66 Cb 0.11 -0.79 0.45 0.00 0.41 0.00 0.00 41.25 41.42 1whj s ASN 66 CO 0.86 -0.49 1.20 -0.46 -1.51 0.00 0.00 177.10 176.70 1whj n ASN 67 N -1.45 3.37 0.00 -1.22 0.23 -1.26 -1.92 115.26 113.01 1whj n ASN 67 Ca 0.01 -3.68 0.00 0.00 -0.53 0.00 0.00 54.58 50.38 1whj n ASN 67 Cb 0.61 -0.42 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 -0.83 2.60 3.10 4.83 0.00 -1.26 -4.33 105.19 109.30 1whj n GLY 68 Ca 0.31 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.22 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 0.29 0.86 -0.31 1.61 1.04 -1.26 -2.60 113.70 113.33 1whj s SER 69 Ca 0.00 -0.78 0.03 0.00 0.48 0.00 0.00 55.95 55.67 1whj s SER 69 Cb 0.00 0.09 0.09 0.00 0.10 0.00 0.00 66.02 66.30 1whj s SER 69 CO 0.00 -0.37 0.03 -0.69 0.98 0.00 0.00 173.24 173.19 1whj s VAL 70 N -2.60 1.94 0.00 5.02 1.01 -0.25 -4.91 120.40 120.61 1whj s VAL 70 Ca 0.00 -1.99 0.00 0.00 0.00 0.00 0.00 61.98 59.99 1whj s VAL 70 Cb -0.02 -2.37 0.00 0.00 0.00 0.00 0.00 36.38 33.99 1whj s VAL 70 CO -0.03 -0.50 0.00 0.61 0.00 0.00 0.00 175.10 175.18 1whj n GLY 71 N 4.42 1.88 1.46 4.51 0.00 -1.26 -2.40 105.19 113.79 1whj n GLY 71 Ca -0.01 0.01 -0.10 0.00 0.00 0.00 0.00 46.02 45.93 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 2.74 1.94 -4.29 1.61 1.74 -1.26 -4.96 116.66 114.17 1whj n ARG 72 Ca 0.00 -3.15 -0.18 0.00 -0.77 0.00 0.00 57.85 53.75 1whj n ARG 72 Cb 0.00 -1.92 -0.15 0.00 -1.02 0.00 0.00 32.46 29.38 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 0.61 0.19 1.55 1.01 -1.01 -5.16 120.40 114.33 1whj s VAL 73 Ca 0.48 -0.32 0.07 0.00 0.00 0.00 0.00 61.98 62.22 1whj s VAL 73 Cb 0.43 -0.52 -0.04 0.00 0.00 0.00 0.00 36.38 36.25 1whj s VAL 73 CO 0.03 0.18 0.02 -1.58 0.00 0.00 0.00 175.10 173.75 1whj s GLN 74 N -0.10 2.46 0.00 2.72 -0.44 -1.26 -1.09 119.66 121.95 1whj s GLN 74 Ca 0.02 -1.14 0.00 0.00 -2.50 0.00 0.00 55.36 51.74 1whj s GLN 74 Cb -0.04 -2.36 0.00 0.00 -1.64 0.00 0.00 33.01 28.97 1whj s GLN 74 CO -0.00 0.44 0.00 0.66 0.50 0.00 0.00 175.29 176.89 1whj n TYR 75 N -0.34 -0.36 -3.63 1.67 4.02 -1.19 -4.97 117.16 112.36 1whj n TYR 75 Ca -0.09 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.66 1whj n TYR 75 Cb 0.56 0.49 -0.07 0.00 -0.02 0.00 0.00 39.34 40.29 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 -1.97 -0.77 -0.12 -0.72 -0.71 -1.07 -4.88 117.98 107.74 1whj s PHE 76 Ca 0.00 1.84 -0.29 0.00 -1.04 0.00 0.00 56.93 57.44 1whj s PHE 76 Cb 0.00 0.28 -0.01 0.00 -1.21 0.00 0.00 43.02 42.08 1whj s PHE 76 CO 0.00 -0.39 0.99 0.15 -1.34 0.00 0.00 175.22 174.62 1whj s LYS 77 N 0.25 4.40 0.17 1.99 3.01 -1.26 -4.18 119.74 124.13 1whj s LYS 77 Ca -0.01 1.34 -0.04 0.00 -1.01 0.00 0.00 55.97 56.26 1whj s LYS 77 Cb -0.05 -3.55 0.02 0.00 -1.01 0.00 0.00 37.83 33.24 1whj s LYS 77 CO 0.02 -0.33 0.30 0.00 0.51 0.00 0.00 175.35 175.84 1whj s ALA 79 N -1.82 2.94 0.24 0.00 0.00 -1.26 -4.64 121.76 117.21 1whj s ALA 79 Ca 0.11 -0.33 -0.30 0.00 0.00 0.00 0.00 51.96 51.44 1whj s ALA 79 Cb -0.01 -3.01 -0.09 0.00 0.00 0.00 0.00 23.12 20.01 1whj s ALA 79 CO 0.08 -1.07 1.23 -1.25 0.00 0.00 0.00 175.76 174.75 1whj s PRO 80 N -5.32 4.47 -1.64 0.00 0.04 -1.26 -3.01 135.00 128.28 1whj s PRO 80 Ca 0.58 1.97 -0.00 0.00 0.04 0.00 0.00 61.00 63.59 1whj s PRO 80 Cb -0.11 -3.18 0.00 0.00 0.04 0.00 0.00 34.50 31.25 1whj s PRO 80 CO 0.52 -0.09 0.01 1.63 0.04 0.00 0.00 177.00 179.11 1whj n LYS 81 N 1.92 -1.58 0.00 4.56 5.02 -1.02 -4.84 118.16 122.23 1whj n LYS 81 Ca 0.03 0.93 0.00 0.00 -2.02 0.00 0.00 58.31 57.25 1whj n LYS 81 Cb 0.44 -5.50 0.00 0.00 -0.02 0.00 0.00 35.03 29.95 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 -4.02 0.00 -2.60 2.13 4.01 -1.00 0.60 117.16 116.28 1whj n TYR 82 Ca -0.23 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.11 1whj n TYR 82 Cb 0.67 0.00 -0.05 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 -3.73 3.01 -0.00 2.72 0.00 -0.81 -2.49 107.32 106.03 1whj s GLY 83 Ca 0.00 0.75 -0.03 0.00 0.00 0.00 0.00 44.72 45.44 1whj s GLY 83 CO 0.00 1.45 0.06 -1.50 0.00 0.00 0.00 173.10 173.11 1whj s ILE 84 N -0.76 0.06 -0.13 0.90 2.07 -0.21 -1.00 121.20 122.13 1whj s ILE 84 Ca 0.45 -0.51 -0.00 0.00 -1.41 0.00 0.00 60.65 59.18 1whj s ILE 84 Cb -0.28 -0.26 -0.02 0.00 0.13 0.00 0.00 42.46 42.03 1whj s ILE 84 CO 0.35 -0.28 -0.12 -0.36 -1.91 0.00 0.00 174.94 172.62 1whj s PHE 85 N -0.89 2.83 0.07 3.50 0.40 -1.26 -1.25 117.98 121.38 1whj s PHE 85 Ca -0.10 -0.59 0.04 0.00 -0.60 0.00 0.00 56.93 55.68 1whj s PHE 85 Cb -0.06 -1.85 -0.03 0.00 0.51 0.00 0.00 43.02 41.60 1whj s PHE 85 CO 0.00 -0.18 -0.11 0.00 0.70 0.00 0.00 175.22 175.63 1whj s ALA 86 N 0.31 0.94 -0.03 5.36 0.00 -1.01 -4.89 121.76 122.44 1whj s ALA 86 Ca -0.10 -0.96 -0.34 0.00 0.00 0.00 0.00 51.96 50.56 1whj s ALA 86 Cb -0.16 -0.01 -0.12 0.00 0.00 0.00 0.00 23.12 22.83 1whj s ALA 86 CO 0.05 0.05 1.83 -2.30 0.00 0.00 0.00 175.76 175.39 1whj n PRO 87 N 1.16 2.22 -0.23 0.00 -0.02 -1.26 -0.57 135.00 136.30 1whj n PRO 87 Ca -0.20 0.81 0.03 0.00 -2.02 0.00 0.00 63.50 62.12 1whj n PRO 87 Cb 0.55 -2.65 0.14 0.00 -0.02 0.00 0.00 33.50 31.52 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 8.62 -0.27 -2.16 2.45 5.85 0.43 1.59 115.31 131.83 1whj h LEU 88 Ca -0.48 0.17 0.07 0.00 0.84 0.00 0.00 57.88 58.48 1whj h LEU 88 Cb 1.27 0.29 -0.01 0.00 0.37 0.00 0.00 40.66 42.58 1whj h LEU 88 CO 0.94 -0.13 0.28 -1.28 -0.34 0.00 0.00 178.44 177.90 1whj h SER 89 N 0.13 0.00 0.77 1.25 0.87 -1.89 0.78 113.55 115.46 1whj h SER 89 Ca 0.37 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.93 1whj h SER 89 Cb 0.63 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.59 1whj h SER 89 CO -0.59 0.00 -0.85 0.29 -0.53 0.00 0.00 176.83 175.15 1whj n LYS 90 N -3.68 0.38 -2.77 2.24 5.02 0.52 -4.83 118.16 115.03 1whj n LYS 90 Ca 0.03 0.07 -0.42 0.00 -2.02 0.00 0.00 58.31 55.96 1whj n LYS 90 Cb 0.41 -1.70 -0.03 0.00 -0.02 0.00 0.00 35.03 33.69 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 -3.23 4.75 0.52 -0.18 -1.09 0.27 -1.73 121.20 120.51 1whj s ILE 91 Ca 0.04 1.81 0.01 0.00 -2.23 0.00 0.00 60.65 60.27 1whj s ILE 91 Cb 0.13 -4.22 -0.01 0.00 -1.58 0.00 0.00 42.46 36.78 1whj s ILE 91 CO 0.76 -0.13 0.01 -0.94 -1.23 0.00 0.00 174.94 173.41 1whj s SER 92 N 1.27 4.11 0.35 3.58 1.04 -0.76 -4.94 113.70 118.35 1whj s SER 92 Ca 0.40 -1.69 -0.06 0.00 0.48 0.00 0.00 55.95 55.07 1whj s SER 92 Cb -0.15 0.62 -0.05 0.00 0.10 0.00 0.00 66.02 66.54 1whj s SER 92 CO 0.07 -0.90 0.65 -0.75 0.98 0.00 0.00 173.24 173.29 1whj s LYS 93 N -3.89 3.66 0.51 4.02 2.20 -1.26 -1.23 119.74 123.76 1whj s LYS 93 Ca 0.03 0.16 -0.18 0.00 -0.36 0.00 0.00 55.97 55.62 1whj s LYS 93 Cb 0.01 -2.53 -0.07 0.00 -1.51 0.00 0.00 37.83 33.72 1whj s LYS 93 CO 0.02 0.08 1.02 -1.17 -0.36 0.00 0.00 175.35 174.94 1whj s LEU 94 N -3.84 3.72 -0.14 5.43 2.96 -1.24 -4.65 118.68 120.91 1whj s LEU 94 Ca 0.46 1.79 -0.10 0.00 -0.22 0.00 0.00 54.13 56.07 1whj s LEU 94 Cb -0.10 -4.54 0.04 0.00 0.50 0.00 0.00 46.19 42.08 1whj s LEU 94 CO 0.32 -0.80 0.20 0.29 -1.32 0.00 0.00 176.35 175.04 1whj n LYS 95 N -1.35 -4.75 -0.03 1.98 5.02 -1.26 -5.04 118.16 112.74 1whj n LYS 95 Ca 0.08 3.54 -0.03 0.00 -2.02 0.00 0.00 58.31 59.88 1whj n LYS 95 Cb 0.53 -4.99 -0.01 0.00 -0.02 0.00 0.00 35.03 30.54 1whj n LYS 95 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1whj n ASP 96 N 1.73 0.70 -4.76 4.39 8.00 -1.26 -4.99 116.55 120.36 1whj n ASP 96 Ca -0.33 0.12 -0.41 0.00 0.71 0.00 0.00 54.79 54.87 1whj n ASP 96 Cb 0.52 -0.52 -0.02 0.00 -0.02 0.00 0.00 41.12 41.08 1whj n ASP 96 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 1whj s SER 97 N -4.86 6.80 0.00 -2.24 0.15 -1.26 -4.58 113.70 107.71 1whj s SER 97 Ca -0.09 2.63 0.00 0.00 0.70 0.00 0.00 55.95 59.18 1whj s SER 97 Cb 0.01 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.68 1whj s SER 97 CO 0.14 -0.54 0.00 0.61 1.20 0.00 0.00 173.24 174.65 1whj n GLY 98 N 1.23 -1.12 3.77 9.45 0.00 -1.26 -5.14 105.19 112.12 1whj n GLY 98 Ca 0.02 0.40 -0.36 0.00 0.00 0.00 0.00 46.02 46.08 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 0.00 3.48 -0.09 1.61 0.04 -1.26 -5.06 135.00 133.72 1whj s PRO 99 Ca 0.00 1.64 -0.04 0.00 0.04 0.00 0.00 61.00 62.64 1whj s PRO 99 Cb 0.00 -2.11 0.04 0.00 0.04 0.00 0.00 34.50 32.47 1whj s PRO 99 CO 0.00 -0.76 0.20 -1.12 0.04 0.00 0.00 177.00 175.37 1whj s SER 100 N -1.68 -0.20 -0.58 6.66 0.01 -1.26 -5.11 113.70 111.55 1whj s SER 100 Ca 0.70 0.42 -0.02 0.00 1.31 0.00 0.00 55.95 58.36 1whj s SER 100 Cb -0.25 0.32 0.15 0.00 0.21 0.00 0.00 66.02 66.45 1whj s SER 100 CO 0.29 -0.15 0.39 -0.94 0.41 0.00 0.00 173.24 173.23 1whj s SER 101 N 1.14 5.16 0.00 2.44 1.04 -1.26 -5.34 113.70 116.88 1whj s SER 101 Ca -0.09 -2.74 0.00 0.00 0.48 0.00 0.00 55.95 53.61 1whj s SER 101 Cb -0.10 -1.83 0.00 0.00 0.10 0.00 0.00 66.02 64.19 1whj s SER 101 CO -0.07 -0.38 0.00 0.61 0.98 0.00 0.00 173.24 174.38