#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 -0.85 0.34 1.61 0.01 -1.26 -5.17 113.70 108.38 1whj s SER 2 Ca 0.00 1.09 0.03 0.00 1.31 0.00 0.00 55.95 58.39 1whj s SER 2 Cb 0.00 1.92 -0.06 0.00 0.21 0.00 0.00 66.02 68.09 1whj s SER 2 CO 0.00 -0.24 0.07 -0.55 0.41 0.00 0.00 173.24 172.93 1whj s SER 3 N 2.78 2.36 0.28 2.44 0.15 -1.26 -5.10 113.70 115.36 1whj s SER 3 Ca 0.05 -1.43 0.00 0.00 0.70 0.00 0.00 55.95 55.26 1whj s SER 3 Cb -0.13 0.05 0.00 0.00 -1.71 0.00 0.00 66.02 64.23 1whj s SER 3 CO -0.18 -0.68 0.00 0.61 1.20 0.00 0.00 173.24 174.19 1whj n GLY 4 N -0.71 -2.55 0.08 9.45 0.00 -1.26 -4.83 105.19 105.37 1whj n GLY 4 Ca -0.03 -1.27 -0.09 0.00 0.00 0.00 0.00 46.02 44.64 1whj n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whj n SER 5 N -3.41 1.38 -4.55 1.61 3.41 -1.26 -4.92 113.62 105.88 1whj n SER 5 Ca -0.03 -0.02 -0.37 0.00 -0.26 0.00 0.00 58.87 58.19 1whj n SER 5 Cb 0.36 0.70 -0.11 0.00 -0.26 0.00 0.00 64.21 64.90 1whj n SER 5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1whj s SER 6 N -5.05 5.70 0.00 4.04 0.01 -1.26 -5.06 113.70 112.09 1whj s SER 6 Ca -0.10 -0.06 0.00 0.00 1.31 0.00 0.00 55.95 57.10 1whj s SER 6 Cb 0.05 -2.04 0.00 0.00 0.21 0.00 0.00 66.02 64.24 1whj s SER 6 CO 0.61 -0.02 0.00 0.61 0.41 0.00 0.00 173.24 174.85 1whj n GLY 7 N 4.84 3.11 3.78 3.44 0.00 -1.26 -5.14 105.19 113.97 1whj n GLY 7 Ca -0.15 -1.25 -0.39 0.00 0.00 0.00 0.00 46.02 44.24 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 4.44 1.17 0.99 1.43 -1.26 -5.07 118.68 120.38 1whj s LEU 8 Ca 0.00 1.14 -0.17 0.00 -1.03 0.00 0.00 54.13 54.08 1whj s LEU 8 Cb 0.00 -2.87 0.26 0.00 0.03 0.00 0.00 46.19 43.61 1whj s LEU 8 CO 0.00 0.16 0.58 -2.65 0.23 0.00 0.00 176.35 174.67 1whj n PRO 9 N 2.44 -3.29 -3.17 1.29 -0.02 -1.26 -4.97 135.00 126.01 1whj n PRO 9 Ca -0.08 -0.98 -0.25 0.00 -2.02 0.00 0.00 63.50 60.17 1whj n PRO 9 Cb 0.51 -1.62 -0.06 0.00 -0.02 0.00 0.00 33.50 32.31 1whj n PRO 9 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1whj n ASN 10 N -2.92 3.07 -3.90 2.55 0.23 -1.26 -5.07 115.26 107.95 1whj n ASN 10 Ca 0.09 -3.36 -0.25 0.00 -0.53 0.00 0.00 54.58 50.53 1whj n ASN 10 Cb 0.41 -0.62 -0.06 0.00 -2.08 0.00 0.00 39.78 37.43 1whj n ASN 10 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 1whj n SER 11 N 0.43 2.12 -4.99 0.53 3.41 -1.26 -5.17 113.62 108.69 1whj n SER 11 Ca 0.28 -2.90 -0.22 0.00 -0.26 0.00 0.00 58.87 55.78 1whj n SER 11 Cb 0.46 0.62 0.03 0.00 -0.26 0.00 0.00 64.21 65.07 1whj n SER 11 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1whj s ASP 12 N -3.28 4.98 -0.33 4.04 1.01 -1.26 -5.12 116.67 116.71 1whj s ASP 12 Ca 0.10 -0.95 0.04 0.00 0.71 0.00 0.00 52.55 52.45 1whj s ASP 12 Cb 0.00 0.26 0.17 0.00 1.01 0.00 0.00 42.92 44.37 1whj s ASP 12 CO 0.07 -1.22 0.49 -2.28 0.21 0.00 0.00 175.17 172.45 1whj s HIS 13 N -2.68 -1.25 0.07 4.23 2.46 -1.26 -5.13 115.29 111.73 1whj s HIS 13 Ca 0.52 0.29 -0.31 0.00 0.47 0.00 0.00 55.06 56.04 1whj s HIS 13 Cb -0.05 0.02 -0.09 0.00 -0.13 0.00 0.00 32.58 32.33 1whj s HIS 13 CO 0.33 -1.05 1.76 0.95 -2.47 0.00 0.00 174.74 174.26 1whj s THR 14 N 2.27 2.90 -0.15 0.89 -4.23 -1.26 -4.90 115.64 111.16 1whj s THR 14 Ca 0.12 0.28 -0.13 0.00 -1.18 0.00 0.00 61.69 60.78 1whj s THR 14 Cb -0.10 -3.18 -0.24 0.00 1.34 0.00 0.00 72.50 70.32 1whj s THR 14 CO -0.20 -0.01 0.33 0.71 -0.54 0.00 0.00 174.62 174.91 1whj h THR 15 N 4.96 0.77 -0.03 3.99 1.35 -2.00 -3.26 112.91 118.69 1whj h THR 15 Ca -0.45 -2.28 -0.02 0.00 -0.55 0.00 0.00 66.41 63.11 1whj h THR 15 Cb 1.21 2.41 -0.00 0.00 -1.73 0.00 0.00 68.15 70.04 1whj h THR 15 CO 0.94 0.66 -0.04 0.77 -0.25 0.00 0.00 175.52 177.60 1whj h SER 16 N -0.37 0.09 0.06 5.36 4.64 -2.00 -3.03 113.55 118.30 1whj h SER 16 Ca -0.39 -0.51 -0.00 0.00 -0.47 0.00 0.00 61.79 60.42 1whj h SER 16 Cb 1.73 -0.03 -0.00 0.00 -0.31 0.00 0.00 62.40 63.80 1whj h SER 16 CO -0.03 0.58 -0.01 -0.09 -0.87 0.00 0.00 176.83 176.41 1whj h ARG 17 N -0.39 0.00 -1.02 4.77 1.12 -1.98 -1.39 114.38 115.48 1whj h ARG 17 Ca 0.00 0.00 -0.46 0.00 -1.11 0.00 0.00 59.98 58.41 1whj h ARG 17 Cb 0.56 0.00 -0.26 0.00 -0.01 0.00 0.00 29.97 30.26 1whj h ARG 17 CO 0.01 0.01 0.59 0.00 -3.11 0.00 0.00 179.97 177.47 1whj n ALA 18 N -2.23 5.27 0.00 2.80 0.00 -1.15 -3.93 120.51 121.27 1whj n ALA 18 Ca -0.03 -2.53 0.00 0.00 0.00 0.00 0.00 53.44 50.88 1whj n ALA 18 Cb 0.10 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.12 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 -0.84 0.00 0.09 0.00 2.81 -0.52 -4.62 117.12 114.03 1whj n MET 19 Ca 0.51 0.00 -0.07 0.00 -1.81 0.00 0.00 57.70 56.33 1whj n MET 19 Cb 1.36 -0.65 0.01 0.00 -0.71 0.00 0.00 33.22 33.23 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 0.19 -0.40 4.03 3.38 -1.73 -2.79 115.31 118.00 1whj h LEU 20 Ca 0.00 -0.16 -0.09 0.00 0.09 0.00 0.00 57.88 57.72 1whj h LEU 20 Cb 0.73 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 1whj h LEU 20 CO 0.00 0.95 -0.12 0.74 0.09 0.00 0.00 178.44 180.11 1whj h THR 21 N 0.08 1.28 0.57 0.22 2.02 -1.79 0.85 112.91 116.14 1whj h THR 21 Ca -0.03 -1.22 -0.03 0.00 0.77 0.00 0.00 66.41 65.90 1whj h THR 21 Cb 1.47 1.24 0.01 0.00 -1.74 0.00 0.00 68.15 69.13 1whj h THR 21 CO 0.13 0.41 -0.28 0.28 0.37 0.00 0.00 175.52 176.43 1whj h SER 22 N 0.59 -0.65 0.22 4.18 0.02 -1.81 -3.19 113.55 112.91 1whj h SER 22 Ca 0.10 -0.04 -0.08 0.00 -0.84 0.00 0.00 61.79 60.94 1whj h SER 22 Cb 0.65 0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.34 1whj h SER 22 CO 0.04 -0.28 -0.31 -0.07 -1.14 0.00 0.00 176.83 175.07 1whj h LEU 23 N -1.08 0.14 -0.94 5.07 3.38 -1.56 -3.47 115.31 116.84 1whj h LEU 23 Ca -0.08 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.85 1whj h LEU 23 Cb 0.65 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.36 1whj h LEU 23 CO 0.13 0.45 0.00 0.61 0.09 0.00 0.00 178.44 179.72 1whj n GLY 24 N -0.52 0.62 3.59 0.83 0.00 0.23 -4.93 105.19 105.01 1whj n GLY 24 Ca -0.01 -0.33 -0.28 0.00 0.00 0.00 0.00 46.02 45.40 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 -0.94 2.13 0.00 0.99 1.43 0.22 -5.00 118.68 117.51 1whj s LEU 25 Ca 0.00 -1.63 0.00 0.00 -1.03 0.00 0.00 54.13 51.47 1whj s LEU 25 Cb 0.00 -0.35 0.00 0.00 0.03 0.00 0.00 46.19 45.87 1whj s LEU 25 CO 0.00 -0.86 0.00 0.29 0.23 0.00 0.00 176.35 176.01 1whj n LYS 26 N -1.00 0.00 -2.51 1.70 5.02 -1.26 -4.52 118.16 115.58 1whj n LYS 26 Ca -0.10 0.00 -0.40 0.00 -2.02 0.00 0.00 58.31 55.79 1whj n LYS 26 Cb 0.66 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 35.64 1whj n LYS 26 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1whj s LEU 27 N 0.00 3.32 0.00 -0.35 1.43 -1.26 -3.18 118.68 118.64 1whj s LEU 27 Ca 0.00 -0.88 0.00 0.00 -1.03 0.00 0.00 54.13 52.22 1whj s LEU 27 Cb 0.00 -2.56 0.00 0.00 0.03 0.00 0.00 46.19 43.66 1whj s LEU 27 CO 0.00 -1.75 0.00 0.61 0.23 0.00 0.00 176.35 175.44 1whj n GLY 28 N 6.14 1.40 3.81 -3.19 0.00 -1.12 -5.06 105.19 107.17 1whj n GLY 28 Ca 0.19 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.04 5.43 0.06 1.61 1.01 -1.19 -4.77 116.67 118.78 1whj s ASP 29 Ca 0.00 1.70 -0.24 0.00 0.71 0.00 0.00 52.55 54.73 1whj s ASP 29 Cb 0.00 -2.51 -0.06 0.00 1.01 0.00 0.00 42.92 41.36 1whj s ASP 29 CO 0.00 -1.41 0.72 -0.13 0.21 0.00 0.00 175.17 174.56 1whj s ARG 30 N -4.71 4.45 0.49 8.23 1.81 -1.26 -1.93 118.95 126.03 1whj s ARG 30 Ca 0.60 0.99 0.02 0.00 -1.72 0.00 0.00 55.73 55.62 1whj s ARG 30 Cb -0.15 -3.33 -0.01 0.00 -0.45 0.00 0.00 34.95 31.01 1whj s ARG 30 CO 0.49 0.37 0.07 0.14 -0.68 0.00 0.00 175.30 175.69 1whj s VAL 31 N -0.34 0.78 -0.13 3.52 -7.23 -0.22 -3.00 120.40 113.78 1whj s VAL 31 Ca 0.36 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.49 1whj s VAL 31 Cb -0.20 -2.12 0.06 0.00 0.56 0.00 0.00 36.38 34.68 1whj s VAL 31 CO 0.22 0.00 0.23 0.54 -0.31 0.00 0.00 175.10 175.78 1whj s VAL 32 N -3.02 -0.37 -0.31 1.32 0.11 -0.17 -2.77 120.40 115.18 1whj s VAL 32 Ca 0.09 0.26 -0.29 0.00 -2.93 0.00 0.00 61.98 59.11 1whj s VAL 32 Cb 0.00 -0.43 -0.00 0.00 -1.53 0.00 0.00 36.38 34.42 1whj s VAL 32 CO 0.07 0.09 1.38 -0.63 -3.33 0.00 0.00 175.10 172.68 1whj s ILE 33 N 2.38 4.01 -1.75 7.04 1.01 -0.65 -1.92 121.20 131.32 1whj s ILE 33 Ca 0.02 1.12 0.00 0.00 0.00 0.00 0.00 60.65 61.80 1whj s ILE 33 Cb -0.12 -4.09 0.00 0.00 0.01 0.00 0.00 42.46 38.25 1whj s ILE 33 CO -0.08 -0.51 0.00 0.00 0.00 0.00 0.00 174.94 174.35 1whj n ALA 34 N 8.03 -0.60 -2.67 9.38 0.00 -0.03 -1.57 120.51 133.06 1whj n ALA 34 Ca 0.16 0.18 -0.20 0.00 0.00 0.00 0.00 53.44 53.58 1whj n ALA 34 Cb 0.47 -2.10 0.00 0.00 0.00 0.00 0.00 19.45 17.82 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 -0.91 -0.51 1.33 0.00 0.00 -1.19 -4.81 105.19 99.10 1whj n GLY 35 Ca -0.23 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.18 1.61 6.02 -0.61 -5.08 117.38 113.81 1whj n GLN 36 Ca -0.17 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.42 1whj n GLN 36 Cb 0.64 0.00 -0.02 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 -0.85 4.29 -0.15 -1.09 1.02 -1.09 -4.86 119.74 117.01 1whj s LYS 37 Ca 0.00 2.10 -0.02 0.00 0.02 0.00 0.00 55.97 58.06 1whj s LYS 37 Cb 0.00 -2.98 -0.02 0.00 -0.52 0.00 0.00 37.83 34.31 1whj s LYS 37 CO 0.00 -0.20 -0.07 0.08 -0.92 0.00 0.00 175.35 174.24 1whj s VAL 38 N -1.20 3.63 0.13 3.17 1.01 -1.26 -1.64 120.40 124.23 1whj s VAL 38 Ca 0.51 -0.45 -0.25 0.00 0.00 0.00 0.00 61.98 61.78 1whj s VAL 38 Cb -0.37 -2.57 0.07 0.00 0.00 0.00 0.00 36.38 33.51 1whj s VAL 38 CO 0.49 0.51 0.88 -0.83 0.00 0.00 0.00 175.10 176.14 1whj s GLY 39 N 0.32 -0.31 -0.22 4.51 0.00 -1.12 -3.72 107.32 106.79 1whj s GLY 39 Ca -0.06 0.33 -0.17 0.00 0.00 0.00 0.00 44.72 44.82 1whj s GLY 39 CO 0.04 0.09 0.45 -1.59 0.00 0.00 0.00 173.10 172.09 1whj s THR 40 N -3.37 5.15 -0.01 0.90 2.01 -1.21 -1.06 115.64 118.05 1whj s THR 40 Ca 0.09 0.79 -0.30 0.00 0.31 0.00 0.00 61.69 62.58 1whj s THR 40 Cb -0.02 -3.77 -0.09 0.00 0.01 0.00 0.00 72.50 68.63 1whj s THR 40 CO -0.01 0.20 2.00 -0.11 -0.69 0.00 0.00 174.62 176.01 1whj n LEU 41 N 4.81 3.98 -0.06 4.42 7.94 -0.81 -2.73 117.00 134.54 1whj n LEU 41 Ca -0.07 0.81 -0.10 0.00 -1.11 0.00 0.00 56.01 55.54 1whj n LEU 41 Cb 0.51 -1.52 -0.05 0.00 0.53 0.00 0.00 43.42 42.89 1whj n LEU 41 CO 0.40 0.06 -0.89 0.54 -1.11 0.00 0.00 177.39 176.39 1whj n ARG 42 N 7.63 0.27 -4.34 1.96 5.12 1.00 -2.80 116.66 125.50 1whj n ARG 42 Ca 0.22 0.09 -0.20 0.00 -1.93 0.00 0.00 57.85 56.02 1whj n ARG 42 Cb 0.40 -1.08 -0.13 0.00 -1.16 0.00 0.00 32.46 30.49 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 -2.22 1.29 -0.05 -1.55 2.19 0.17 -4.91 117.98 112.89 1whj s PHE 43 Ca -0.16 -0.38 -0.02 0.00 0.33 0.00 0.00 56.93 56.70 1whj s PHE 43 Cb 0.05 -0.76 0.04 0.00 -1.31 0.00 0.00 43.02 41.04 1whj s PHE 43 CO 0.24 0.05 0.12 0.00 1.83 0.00 0.00 175.22 177.46 1whj n GLY 45 N 4.19 0.90 2.69 0.00 0.00 0.28 -4.97 105.19 108.27 1whj n GLY 45 Ca -0.27 -2.05 -0.24 0.00 0.00 0.00 0.00 46.02 43.46 1whj n GLY 45 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1whj n THR 46 N 1.28 0.00 -4.15 2.61 -2.24 -1.26 0.00 114.28 110.53 1whj n THR 46 Ca 0.00 -0.21 -0.15 0.00 -2.27 0.00 0.00 64.05 61.42 1whj n THR 46 Cb 0.00 -1.00 -0.05 0.00 -2.10 0.00 0.00 70.33 67.18 1whj n THR 46 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1whj n THR 47 N -4.82 0.00 -1.49 4.28 -2.24 -1.26 -4.67 114.28 104.08 1whj n THR 47 Ca 0.12 -1.86 -0.04 0.00 -2.27 0.00 0.00 64.05 59.99 1whj n THR 47 Cb 0.48 1.00 0.20 0.00 -2.10 0.00 0.00 70.33 69.90 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 -0.52 1.84 0.00 -0.78 -0.58 -1.26 -4.64 120.64 114.70 1whj n GLU 48 Ca 0.04 -3.23 0.00 0.00 -0.42 0.00 0.00 57.16 53.55 1whj n GLU 48 Cb 0.51 -1.81 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 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 -1.12 -0.14 -4.19 -0.32 1.16 -1.26 -5.11 117.46 106.48 1whj n PHE 49 Ca 0.32 0.00 -0.30 0.00 -1.87 0.00 0.00 57.45 55.61 1whj n PHE 49 Cb 1.00 0.30 -0.09 0.00 -1.61 0.00 0.00 39.48 39.09 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 -1.61 3.10 0.46 1.98 0.00 -1.26 -5.12 121.76 119.31 1whj s ALA 50 Ca 0.00 -1.20 -0.18 0.00 0.00 0.00 0.00 51.96 50.57 1whj s ALA 50 Cb 0.00 -1.01 -0.09 0.00 0.00 0.00 0.00 23.12 22.01 1whj s ALA 50 CO 0.00 0.66 0.94 -1.54 0.00 0.00 0.00 175.76 175.82 1whj s SER 51 N -2.29 6.78 0.00 0.00 1.04 -1.26 -4.32 113.70 113.64 1whj s SER 51 Ca 0.23 1.58 0.00 0.00 0.48 0.00 0.00 55.95 58.25 1whj s SER 51 Cb -0.11 -2.50 0.00 0.00 0.10 0.00 0.00 66.02 63.50 1whj s SER 51 CO 0.16 -0.44 0.00 0.61 0.98 0.00 0.00 173.24 174.54 1whj n GLY 52 N -1.04 -0.67 3.81 7.32 0.00 -1.26 -4.94 105.19 108.42 1whj n GLY 52 Ca 0.06 -1.74 -0.35 0.00 0.00 0.00 0.00 46.02 43.99 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 4.28 0.31 1.61 -0.21 -1.26 -4.24 119.66 119.08 1whj s GLN 53 Ca 0.00 0.97 0.04 0.00 0.02 0.00 0.00 55.36 56.40 1whj s GLN 53 Cb 0.00 -2.69 -0.03 0.00 1.00 0.00 0.00 33.01 31.29 1whj s GLN 53 CO 0.00 0.27 0.29 -1.58 -2.12 0.00 0.00 175.29 172.15 1whj s TRP 54 N -1.71 1.54 -0.19 0.91 0.52 0.10 -3.05 118.94 117.07 1whj s TRP 54 Ca 0.49 -1.55 -0.10 0.00 0.02 0.00 0.00 56.10 54.95 1whj s TRP 54 Cb -0.15 -0.58 0.06 0.00 -1.15 0.00 0.00 33.47 31.65 1whj s TRP 54 CO 0.20 -0.88 0.46 0.00 0.02 0.00 0.00 176.95 176.75 1whj s ALA 55 N -3.50 -1.19 -0.30 0.98 0.00 0.22 0.99 121.76 118.96 1whj s ALA 55 Ca 0.39 1.68 -0.23 0.00 0.00 0.00 0.00 51.96 53.81 1whj s ALA 55 Cb 0.03 -1.02 -0.00 0.00 0.00 0.00 0.00 23.12 22.13 1whj s ALA 55 CO 0.24 -0.29 0.75 0.20 0.00 0.00 0.00 175.76 176.66 1whj s GLY 56 N 1.44 1.73 0.00 0.00 0.00 0.23 -1.71 107.32 109.02 1whj s GLY 56 Ca -0.10 -0.47 0.07 0.00 0.00 0.00 0.00 44.72 44.23 1whj s GLY 56 CO -0.14 1.67 -0.22 -0.42 0.00 0.00 0.00 173.10 173.99 1whj s ILE 57 N 2.85 1.73 -0.52 0.90 1.09 -0.21 -0.00 121.20 127.03 1whj s ILE 57 Ca 0.30 -1.04 -0.17 0.00 -1.10 0.00 0.00 60.65 58.65 1whj s ILE 57 Cb -0.14 -1.46 0.09 0.00 -1.06 0.00 0.00 42.46 39.89 1whj s ILE 57 CO 0.12 0.40 0.55 -0.70 -0.10 0.00 0.00 174.94 175.21 1whj s GLU 58 N -0.75 3.04 0.37 2.79 2.12 -1.11 -1.73 118.70 123.43 1whj s GLU 58 Ca 0.08 -1.29 -0.28 0.00 0.36 0.00 0.00 54.97 53.84 1whj s GLU 58 Cb -0.09 -4.19 -0.11 0.00 0.26 0.00 0.00 34.13 30.01 1whj s GLU 58 CO 0.00 -1.26 1.49 -0.51 -0.54 0.00 0.00 175.26 174.44 1whj s LEU 59 N 2.15 4.32 0.33 2.70 1.43 -0.90 -3.35 118.68 125.38 1whj s LEU 59 Ca 0.09 3.03 0.09 0.00 -1.03 0.00 0.00 54.13 56.30 1whj s LEU 59 Cb -0.24 -3.67 0.59 0.00 0.03 0.00 0.00 46.19 42.91 1whj s LEU 59 CO 0.07 -0.86 1.78 0.44 0.23 0.00 0.00 176.35 178.01 1whj h ASP 60 N 3.15 0.17 -2.39 2.29 5.19 -1.89 -3.44 116.42 119.49 1whj h ASP 60 Ca -0.50 -0.06 -0.56 0.00 -0.62 0.00 0.00 57.03 55.28 1whj h ASP 60 Cb 1.24 -0.05 -0.09 0.00 0.18 0.00 0.00 39.33 40.61 1whj h ASP 60 CO 0.65 0.51 -0.63 -1.61 -3.12 0.00 0.00 179.24 175.04 1whj s GLU 61 N -4.26 2.41 -0.54 3.56 2.02 -1.26 -5.06 118.70 115.57 1whj s GLU 61 Ca -0.04 -1.28 -0.27 0.00 0.02 0.00 0.00 54.97 53.39 1whj s GLU 61 Cb 0.14 -2.27 -0.02 0.00 0.10 0.00 0.00 34.13 32.08 1whj s GLU 61 CO 0.75 0.39 1.82 -1.25 0.02 0.00 0.00 175.26 176.99 1whj s PRO 62 N -3.50 2.85 -0.06 0.39 0.04 -1.26 -4.61 135.00 128.84 1whj s PRO 62 Ca 0.30 0.81 0.02 0.00 0.04 0.00 0.00 61.00 62.17 1whj s PRO 62 Cb -0.07 -4.32 0.07 0.00 0.04 0.00 0.00 34.50 30.22 1whj s PRO 62 CO 0.20 -2.46 0.83 -1.91 0.04 0.00 0.00 177.00 173.70 1whj n GLU 63 N 8.95 0.24 -4.39 4.56 2.13 -0.67 -5.01 120.64 126.44 1whj n GLU 63 Ca 0.21 -0.73 -0.24 0.00 0.66 0.00 0.00 57.16 57.05 1whj n GLU 63 Cb 0.51 0.45 -0.09 0.00 0.27 0.00 0.00 31.44 32.58 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 -0.71 2.00 -0.30 8.31 0.00 -0.25 -4.94 107.32 111.43 1whj s GLY 64 Ca 0.02 -1.92 0.08 0.00 0.00 0.00 0.00 44.72 42.89 1whj s GLY 64 CO -0.02 -1.91 1.46 0.28 0.00 0.00 0.00 173.10 172.91 1whj n LYS 65 N -0.85 1.91 -3.99 2.90 5.02 -1.18 -4.21 118.16 117.77 1whj n LYS 65 Ca -0.05 -3.25 -0.10 0.00 -2.02 0.00 0.00 58.31 52.89 1whj n LYS 65 Cb 0.62 -1.84 -0.04 0.00 -0.02 0.00 0.00 35.03 33.74 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 -2.60 0.10 -0.05 4.39 0.01 -0.85 -4.98 114.94 110.97 1whj s ASN 66 Ca 0.45 -1.04 0.24 0.00 -0.71 0.00 0.00 52.86 51.80 1whj s ASN 66 Cb 0.41 0.64 0.44 0.00 0.41 0.00 0.00 41.25 43.14 1whj s ASN 66 CO -0.01 -1.24 1.17 -0.46 -1.51 0.00 0.00 177.10 175.05 1whj n ASN 67 N -0.69 1.16 0.00 -1.22 0.23 -1.26 -2.43 115.26 111.05 1whj n ASN 67 Ca -0.02 -2.21 0.00 0.00 -0.53 0.00 0.00 54.58 51.82 1whj n ASN 67 Cb 0.61 -0.34 0.00 0.00 -2.08 0.00 0.00 39.78 37.98 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 0.23 3.22 3.71 4.83 0.00 -1.26 -3.72 105.19 112.20 1whj n GLY 68 Ca 0.08 -0.93 -0.28 0.00 0.00 0.00 0.00 46.02 44.89 1whj n GLY 68 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whj s SER 69 N 0.00 5.08 -0.32 1.61 0.01 -1.24 -1.88 113.70 116.97 1whj s SER 69 Ca 0.00 -0.24 0.02 0.00 1.31 0.00 0.00 55.95 57.04 1whj s SER 69 Cb 0.00 -1.20 0.08 0.00 0.21 0.00 0.00 66.02 65.11 1whj s SER 69 CO 0.00 0.11 0.01 -0.69 0.41 0.00 0.00 173.24 173.08 1whj s VAL 70 N -1.60 2.46 0.00 3.43 1.01 0.34 -4.95 120.40 121.09 1whj s VAL 70 Ca 0.28 -1.95 0.00 0.00 0.00 0.00 0.00 61.98 60.31 1whj s VAL 70 Cb -0.10 -2.62 0.00 0.00 0.00 0.00 0.00 36.38 33.65 1whj s VAL 70 CO 0.20 -0.36 0.00 0.61 0.00 0.00 0.00 175.10 175.55 1whj n GLY 71 N 4.40 1.27 1.45 4.51 0.00 -1.26 -1.56 105.19 114.00 1whj n GLY 71 Ca -0.05 0.31 -0.09 0.00 0.00 0.00 0.00 46.02 46.19 1whj n GLY 71 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1whj n ARG 72 N 0.00 2.00 -4.10 1.61 0.00 -1.26 -4.97 116.66 109.94 1whj n ARG 72 Ca 0.00 -3.14 -0.14 0.00 -0.00 0.00 0.00 57.85 54.57 1whj n ARG 72 Cb 0.00 -1.92 -0.12 0.00 -0.00 0.00 0.00 32.46 30.42 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 -3.25 0.65 -0.07 8.89 1.01 -0.60 -5.15 120.40 121.87 1whj s VAL 73 Ca 0.48 -1.04 0.04 0.00 0.00 0.00 0.00 61.98 61.46 1whj s VAL 73 Cb 0.43 -0.68 -0.01 0.00 0.00 0.00 0.00 36.38 36.11 1whj s VAL 73 CO 0.03 -0.30 -0.20 -1.58 0.00 0.00 0.00 175.10 173.05 1whj s GLN 74 N -1.46 2.73 0.00 2.72 -0.44 -1.26 -0.51 119.66 121.44 1whj s GLN 74 Ca -0.07 -0.82 0.00 0.00 -2.50 0.00 0.00 55.36 51.97 1whj s GLN 74 Cb -0.09 -2.31 0.00 0.00 -1.64 0.00 0.00 33.01 28.97 1whj s GLN 74 CO 0.01 0.39 0.00 0.66 0.50 0.00 0.00 175.29 176.85 1whj n TYR 75 N 2.95 0.00 -3.91 1.67 4.02 -1.20 -4.98 117.16 115.72 1whj n TYR 75 Ca -0.18 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.61 1whj n TYR 75 Cb 0.52 0.12 -0.00 0.00 -0.02 0.00 0.00 39.34 39.96 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 -1.87 0.46 0.06 -0.72 -0.71 -0.79 -4.85 117.98 109.57 1whj s PHE 76 Ca 0.00 -0.96 0.08 0.00 -1.04 0.00 0.00 56.93 55.01 1whj s PHE 76 Cb 0.00 0.50 -0.03 0.00 -1.21 0.00 0.00 43.02 42.28 1whj s PHE 76 CO 0.00 -1.40 -0.23 0.15 -1.34 0.00 0.00 175.22 172.40 1whj s LYS 77 N -2.63 1.45 -0.01 1.99 -0.14 -1.26 -3.59 119.74 115.55 1whj s LYS 77 Ca 0.21 -1.07 -0.20 0.00 -1.36 0.00 0.00 55.97 53.55 1whj s LYS 77 Cb -0.03 -1.66 0.07 0.00 -1.68 0.00 0.00 37.83 34.52 1whj s LYS 77 CO 0.15 0.42 0.89 0.00 -0.76 0.00 0.00 175.35 176.05 1whj s ALA 79 N -1.71 2.62 0.30 0.00 0.00 -1.26 -4.67 121.76 117.04 1whj s ALA 79 Ca 0.21 -0.09 -0.29 0.00 0.00 0.00 0.00 51.96 51.79 1whj s ALA 79 Cb -0.01 -3.12 -0.10 0.00 0.00 0.00 0.00 23.12 19.89 1whj s ALA 79 CO -0.00 -1.31 1.26 -1.25 0.00 0.00 0.00 175.76 174.45 1whj s PRO 80 N -5.14 4.43 -1.53 0.00 0.04 -1.26 -2.96 135.00 128.58 1whj s PRO 80 Ca 0.59 2.10 -0.02 0.00 0.04 0.00 0.00 61.00 63.71 1whj s PRO 80 Cb -0.13 -3.11 0.00 0.00 0.04 0.00 0.00 34.50 31.29 1whj s PRO 80 CO 0.54 -0.10 0.21 1.63 0.04 0.00 0.00 177.00 179.32 1whj n LYS 81 N 1.12 -2.59 0.00 4.56 5.02 -1.02 -4.84 118.16 120.41 1whj n LYS 81 Ca 0.00 0.88 0.00 0.00 -2.02 0.00 0.00 58.31 57.17 1whj n LYS 81 Cb 0.43 -5.46 0.00 0.00 -0.02 0.00 0.00 35.03 29.97 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 -4.16 0.00 -2.38 2.13 4.01 -1.15 -1.09 117.16 114.53 1whj n TYR 82 Ca -0.18 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.20 1whj n TYR 82 Cb 0.65 0.05 -0.02 0.00 -0.31 0.00 0.00 39.34 39.70 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 -4.25 2.73 -0.01 2.72 0.00 -1.07 -2.11 107.32 105.33 1whj s GLY 83 Ca 0.00 0.81 -0.25 0.00 0.00 0.00 0.00 44.72 45.28 1whj s GLY 83 CO 0.00 1.24 0.56 -1.50 0.00 0.00 0.00 173.10 173.40 1whj s ILE 84 N -1.64 0.02 0.01 0.90 2.07 -0.70 -2.00 121.20 119.86 1whj s ILE 84 Ca 0.63 -0.16 0.04 0.00 -1.41 0.00 0.00 60.65 59.74 1whj s ILE 84 Cb -0.25 -0.92 -0.03 0.00 0.13 0.00 0.00 42.46 41.39 1whj s ILE 84 CO 0.30 -0.09 -0.08 -0.36 -1.91 0.00 0.00 174.94 172.80 1whj s PHE 85 N -1.68 2.84 0.03 3.50 0.40 -1.26 -1.05 117.98 120.75 1whj s PHE 85 Ca -0.09 -0.07 -0.13 0.00 -0.60 0.00 0.00 56.93 56.03 1whj s PHE 85 Cb -0.01 -1.58 0.02 0.00 0.51 0.00 0.00 43.02 41.95 1whj s PHE 85 CO 0.05 0.36 0.28 0.00 0.70 0.00 0.00 175.22 176.60 1whj s ALA 86 N -0.99 -0.63 0.00 5.36 0.00 -0.69 -4.91 121.76 119.90 1whj s ALA 86 Ca 0.17 0.02 -0.34 0.00 0.00 0.00 0.00 51.96 51.81 1whj s ALA 86 Cb -0.11 0.25 -0.12 0.00 0.00 0.00 0.00 23.12 23.13 1whj s ALA 86 CO 0.07 -0.36 1.79 -2.30 0.00 0.00 0.00 175.76 174.97 1whj n PRO 87 N 0.80 2.22 -0.23 0.00 -0.02 -1.26 0.70 135.00 137.21 1whj n PRO 87 Ca -0.20 0.81 0.03 0.00 -2.02 0.00 0.00 63.50 62.13 1whj n PRO 87 Cb 0.58 -2.64 0.14 0.00 -0.02 0.00 0.00 33.50 31.56 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 8.23 -0.24 -2.18 2.45 5.85 -1.72 1.52 115.31 129.22 1whj h LEU 88 Ca -0.47 0.17 0.06 0.00 0.84 0.00 0.00 57.88 58.47 1whj h LEU 88 Cb 1.26 0.28 -0.01 0.00 0.37 0.00 0.00 40.66 42.56 1whj h LEU 88 CO 0.93 -0.12 0.26 0.28 -0.34 0.00 0.00 178.44 179.45 1whj h SER 89 N 0.14 0.00 0.78 1.25 0.02 -1.89 0.84 113.55 114.69 1whj h SER 89 Ca 0.37 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.32 1whj h SER 89 Cb 0.63 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.17 1whj h SER 89 CO -0.57 0.00 -0.68 0.29 -1.14 0.00 0.00 176.83 174.73 1whj n LYS 90 N -3.69 0.28 -2.92 3.45 5.02 0.50 -4.79 118.16 116.01 1whj n LYS 90 Ca 0.02 0.07 -0.43 0.00 -2.02 0.00 0.00 58.31 55.96 1whj n LYS 90 Cb 0.38 -1.66 -0.05 0.00 -0.02 0.00 0.00 35.03 33.68 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 -3.16 4.66 0.56 -0.18 -1.09 0.29 -0.85 121.20 121.43 1whj s ILE 91 Ca 0.06 0.79 0.04 0.00 -2.23 0.00 0.00 60.65 59.31 1whj s ILE 91 Cb 0.14 -4.28 0.04 0.00 -1.58 0.00 0.00 42.46 36.78 1whj s ILE 91 CO 0.73 -0.57 0.34 -0.55 -1.23 0.00 0.00 174.94 173.66 1whj s SER 92 N 1.98 4.52 0.19 3.58 0.15 -0.81 -4.89 113.70 118.42 1whj s SER 92 Ca 0.32 -1.38 -0.11 0.00 0.70 0.00 0.00 55.95 55.49 1whj s SER 92 Cb -0.12 0.59 -0.07 0.00 -1.71 0.00 0.00 66.02 64.71 1whj s SER 92 CO 0.20 -1.14 0.53 -0.75 1.20 0.00 0.00 173.24 173.28 1whj s LYS 93 N -4.24 3.84 0.20 5.44 2.20 -1.26 -1.00 119.74 124.92 1whj s LYS 93 Ca 0.26 0.31 -0.24 0.00 -0.36 0.00 0.00 55.97 55.94 1whj s LYS 93 Cb -0.02 -2.77 -0.08 0.00 -1.51 0.00 0.00 37.83 33.45 1whj s LYS 93 CO 0.17 0.39 0.79 -1.17 -0.36 0.00 0.00 175.35 175.17 1whj s LEU 94 N -2.48 4.50 0.01 5.43 2.96 -1.16 -4.73 118.68 123.21 1whj s LEU 94 Ca 0.43 1.63 0.00 0.00 -0.22 0.00 0.00 54.13 55.97 1whj s LEU 94 Cb -0.13 -3.48 -0.01 0.00 0.50 0.00 0.00 46.19 43.08 1whj s LEU 94 CO 0.20 0.13 -0.02 -0.54 -1.32 0.00 0.00 176.35 174.80 1whj s LYS 95 N -1.47 0.17 -1.26 1.98 1.02 -1.26 -5.03 119.74 113.88 1whj s LYS 95 Ca 0.40 -0.22 -0.15 0.00 0.02 0.00 0.00 55.97 56.02 1whj s LYS 95 Cb -0.21 -0.06 0.12 0.00 -0.52 0.00 0.00 37.83 37.17 1whj s LYS 95 CO 0.25 0.01 1.62 -3.47 -0.92 0.00 0.00 175.35 172.84 1whj n ASP 96 N 2.61 5.04 0.01 2.83 2.03 -1.26 -4.06 116.55 123.76 1whj n ASP 96 Ca -0.16 -2.96 0.00 0.00 0.52 0.00 0.00 54.79 52.20 1whj n ASP 96 Cb 0.58 -1.64 0.00 0.00 -0.72 0.00 0.00 41.12 39.34 1whj n ASP 96 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1whj n SER 97 N 6.70 -0.22 0.00 1.67 3.41 -1.26 -5.00 113.62 118.93 1whj n SER 97 Ca 0.43 0.05 0.00 0.00 -0.26 0.00 0.00 58.87 59.08 1whj n SER 97 Cb 0.44 0.67 0.00 0.00 -0.26 0.00 0.00 64.21 65.05 1whj n SER 97 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whj n GLY 98 N -1.49 -2.31 2.32 5.00 0.00 -1.26 -3.91 105.19 103.54 1whj n GLY 98 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 1whj n GLY 98 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1whj n PRO 99 N 0.00 2.87 0.00 1.61 -0.04 -1.26 -4.57 135.00 133.61 1whj n PRO 99 Ca 0.00 -1.71 0.00 0.00 -0.04 0.00 0.00 63.50 61.75 1whj n PRO 99 Cb 0.00 -2.51 0.00 0.00 -0.04 0.00 0.00 33.50 30.95 1whj n PRO 99 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1whj n SER 100 N 3.47 0.00 -4.01 3.54 2.88 -1.25 -5.11 113.62 113.13 1whj n SER 100 Ca 0.61 0.00 -0.26 0.00 -1.33 0.00 0.00 58.87 57.89 1whj n SER 100 Cb 0.35 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 63.64 1whj n SER 100 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whj s SER 101 N 0.00 2.09 0.00 -3.46 0.01 -1.26 -4.13 113.70 106.95 1whj s SER 101 Ca 0.00 -0.35 0.00 0.00 1.31 0.00 0.00 55.95 56.91 1whj s SER 101 Cb 0.00 -0.93 0.00 0.00 0.21 0.00 0.00 66.02 65.30 1whj s SER 101 CO 0.00 -0.00 0.00 0.61 0.41 0.00 0.00 173.24 174.26