#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 1.74 -0.22 1.61 0.15 -1.26 -4.97 113.70 110.75 1whj s SER 2 Ca 0.00 -0.28 -0.17 0.00 0.70 0.00 0.00 55.95 56.19 1whj s SER 2 Cb 0.00 -0.52 -0.18 0.00 -1.71 0.00 0.00 66.02 63.62 1whj s SER 2 CO 0.00 0.10 0.06 -1.20 1.20 0.00 0.00 173.24 173.41 1whj n SER 3 N 3.28 1.91 0.00 5.45 7.64 -1.26 -4.96 113.62 125.68 1whj n SER 3 Ca -0.19 0.36 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1whj n SER 3 Cb 0.53 -0.90 0.00 0.00 -1.01 0.00 0.00 64.21 62.83 1whj n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 4 N 1.46 0.00 1.33 0.23 0.00 -1.26 -5.06 105.19 101.90 1whj n GLY 4 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.63 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 0.00 0.03 -3.31 1.61 3.41 -1.26 -5.04 113.62 109.06 1whj n SER 5 Ca 0.00 0.01 -0.23 0.00 -0.26 0.00 0.00 58.87 58.39 1whj n SER 5 Cb 0.00 -0.00 0.07 0.00 -0.26 0.00 0.00 64.21 64.01 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 -2.86 -6.14 0.04 4.04 2.88 -1.26 -4.64 113.62 105.68 1whj n SER 6 Ca 0.00 -0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.09 1whj n SER 6 Cb 0.32 -4.82 0.00 0.00 -0.75 0.00 0.00 64.21 58.97 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 -1.83 -0.86 3.61 0.46 0.00 -1.26 -5.10 105.19 100.21 1whj n GLY 7 Ca -0.02 0.25 -0.43 0.00 0.00 0.00 0.00 46.02 45.82 1whj n GLY 7 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1whj s LEU 8 N -5.26 3.61 0.00 0.99 0.20 -1.26 -5.00 118.68 111.96 1whj s LEU 8 Ca 0.00 1.28 0.00 0.00 0.69 0.00 0.00 54.13 56.10 1whj s LEU 8 Cb 0.00 -3.53 0.00 0.00 -0.43 0.00 0.00 46.19 42.23 1whj s LEU 8 CO 0.00 -1.55 0.00 -0.81 -0.29 0.00 0.00 176.35 173.70 1whj n PRO 9 N 8.18 -0.98 -2.67 0.98 -0.04 -1.26 -4.81 135.00 134.40 1whj n PRO 9 Ca 0.21 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.67 1whj n PRO 9 Cb 0.47 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.93 1whj n PRO 9 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1whj n ASN 10 N -2.75 -7.81 -2.21 3.54 5.15 -1.26 -4.92 115.26 105.00 1whj n ASN 10 Ca 0.00 1.38 -0.30 0.00 -0.60 0.00 0.00 54.58 55.06 1whj n ASN 10 Cb 0.00 -5.18 0.09 0.00 -0.53 0.00 0.00 39.78 34.16 1whj n ASN 10 CO 0.00 0.00 0.00 -0.24 1.40 0.00 0.00 177.26 178.42 1whj n SER 11 N 0.67 6.46 -1.16 1.20 2.88 -1.26 -4.48 113.62 117.93 1whj n SER 11 Ca 0.00 -3.76 -0.05 0.00 -1.33 0.00 0.00 58.87 53.73 1whj n SER 11 Cb 0.00 -0.86 0.18 0.00 -0.75 0.00 0.00 64.21 62.78 1whj n SER 11 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1whj n ASP 12 N -0.94 2.72 -3.92 -3.46 9.92 -1.26 -4.99 116.55 114.61 1whj n ASP 12 Ca 0.58 -3.83 -0.30 0.00 -0.53 0.00 0.00 54.79 50.72 1whj n ASP 12 Cb 0.88 -0.58 0.21 0.00 -0.64 0.00 0.00 41.12 40.99 1whj n ASP 12 CO 0.00 0.00 0.00 -1.00 0.13 0.00 0.00 177.20 176.33 1whj s HIS 13 N -3.32 1.12 0.05 1.24 3.76 -1.26 -5.10 115.29 111.79 1whj s HIS 13 Ca 0.44 0.27 0.05 0.00 -0.15 0.00 0.00 55.06 55.67 1whj s HIS 13 Cb 0.40 -4.10 -0.03 0.00 1.11 0.00 0.00 32.58 29.97 1whj s HIS 13 CO -0.02 -3.05 -0.13 0.99 -0.85 0.00 0.00 174.74 171.68 1whj s THR 14 N -3.77 1.01 0.46 1.30 2.01 -1.26 -5.02 115.64 110.36 1whj s THR 14 Ca 0.75 -1.13 0.32 0.00 0.31 0.00 0.00 61.69 61.94 1whj s THR 14 Cb -0.03 -0.96 0.35 0.00 0.01 0.00 0.00 72.50 71.86 1whj s THR 14 CO 0.54 -0.16 2.16 0.71 -0.69 0.00 0.00 174.62 177.18 1whj h THR 15 N 4.42 0.38 -0.11 -0.82 1.35 -2.03 -2.29 112.91 113.80 1whj h THR 15 Ca -0.39 -0.33 0.03 0.00 -0.55 0.00 0.00 66.41 65.18 1whj h THR 15 Cb 1.19 1.23 -0.00 0.00 -1.73 0.00 0.00 68.15 68.84 1whj h THR 15 CO 0.42 0.06 0.23 0.77 -0.25 0.00 0.00 175.52 176.75 1whj h SER 16 N 0.00 0.00 -0.70 5.36 4.64 -1.97 -1.34 113.55 119.53 1whj h SER 16 Ca -0.00 0.00 -0.47 0.00 -0.47 0.00 0.00 61.79 60.85 1whj h SER 16 Cb 0.23 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 62.12 1whj h SER 16 CO 0.01 0.00 0.61 0.54 -0.87 0.00 0.00 176.83 177.12 1whj n ARG 17 N -3.34 2.18 0.00 4.77 1.74 -0.86 -3.68 116.66 117.46 1whj n ARG 17 Ca 0.00 -2.29 0.00 0.00 -0.77 0.00 0.00 57.85 54.79 1whj n ARG 17 Cb 0.32 -1.90 0.00 0.00 -1.02 0.00 0.00 32.46 29.86 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 -0.17 1.62 -0.01 7.54 0.00 -0.51 -4.85 120.51 124.13 1whj n ALA 18 Ca 0.44 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.71 1whj n ALA 18 Cb 0.61 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.96 1whj n ALA 18 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 1whj h MET 19 N 0.00 0.39 0.82 0.00 2.86 -1.71 -2.16 114.93 115.13 1whj h MET 19 Ca 0.00 -0.38 -0.04 0.00 -2.06 0.00 0.00 59.70 57.22 1whj h MET 19 Cb 0.00 0.10 0.01 0.00 0.06 0.00 0.00 31.60 31.76 1whj h MET 19 CO 0.00 1.04 -0.41 -0.07 1.06 0.00 0.00 176.91 178.53 1whj h LEU 20 N -0.11 -0.97 -1.91 1.22 3.38 -1.85 0.25 115.31 115.31 1whj h LEU 20 Ca -0.05 0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1whj h LEU 20 Cb 1.18 0.26 -0.00 0.00 0.09 0.00 0.00 40.66 42.18 1whj h LEU 20 CO 0.10 -0.68 0.06 0.74 0.09 0.00 0.00 178.44 178.75 1whj h THR 21 N -1.12 1.02 0.30 0.22 2.02 -1.80 0.84 112.91 114.39 1whj h THR 21 Ca -0.11 -0.04 -0.01 0.00 0.77 0.00 0.00 66.41 67.01 1whj h THR 21 Cb 0.86 0.89 0.00 0.00 -1.74 0.00 0.00 68.15 68.17 1whj h THR 21 CO 0.18 0.02 -0.14 0.28 0.37 0.00 0.00 175.52 176.22 1whj h SER 22 N 0.12 -0.34 -0.04 4.18 0.02 -1.03 -3.33 113.55 113.13 1whj h SER 22 Ca 0.04 -0.19 -0.05 0.00 -0.84 0.00 0.00 61.79 60.75 1whj h SER 22 Cb -0.00 0.09 0.00 0.00 0.14 0.00 0.00 62.40 62.63 1whj h SER 22 CO -0.01 0.05 -0.17 -0.07 -1.14 0.00 0.00 176.83 175.49 1whj h LEU 23 N -0.78 0.21 0.00 5.07 3.38 -0.68 -3.48 115.31 119.02 1whj h LEU 23 Ca -0.04 -0.66 0.00 0.00 0.09 0.00 0.00 57.88 57.27 1whj h LEU 23 Cb 0.51 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1whj h LEU 23 CO 0.07 0.84 0.00 0.61 0.09 0.00 0.00 178.44 180.04 1whj n GLY 24 N 0.70 1.67 3.88 0.83 0.00 0.29 -5.08 105.19 107.48 1whj n GLY 24 Ca -0.09 0.00 -0.21 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 0.00 3.95 0.20 0.99 1.43 -0.82 -5.02 118.68 119.41 1whj s LEU 25 Ca 0.00 -0.18 -0.23 0.00 -1.03 0.00 0.00 54.13 52.69 1whj s LEU 25 Cb 0.00 -2.51 0.05 0.00 0.03 0.00 0.00 46.19 43.76 1whj s LEU 25 CO 0.00 -0.12 0.73 -1.59 0.23 0.00 0.00 176.35 175.60 1whj s LYS 26 N -3.93 1.46 -0.68 1.70 -2.85 -1.26 -4.55 119.74 109.64 1whj s LYS 26 Ca 0.35 -0.72 -0.26 0.00 -1.00 0.00 0.00 55.97 54.34 1whj s LYS 26 Cb -0.08 0.55 -0.02 0.00 -2.06 0.00 0.00 37.83 36.22 1whj s LYS 26 CO 0.27 -0.66 1.86 -0.51 0.10 0.00 0.00 175.35 176.40 1whj s LEU 27 N -2.83 3.26 0.00 2.77 1.43 -1.26 -2.63 118.68 119.42 1whj s LEU 27 Ca 0.08 0.09 0.00 0.00 -1.03 0.00 0.00 54.13 53.26 1whj s LEU 27 Cb -0.03 -2.54 0.00 0.00 0.03 0.00 0.00 46.19 43.65 1whj s LEU 27 CO -0.01 -2.43 0.00 0.61 0.23 0.00 0.00 176.35 174.75 1whj n GLY 28 N 5.94 1.22 3.89 -3.19 0.00 -1.13 -5.04 105.19 106.88 1whj n GLY 28 Ca 0.24 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.96 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 0.00 5.98 0.43 1.61 1.11 -1.08 -4.78 116.67 119.95 1whj s ASP 29 Ca 0.00 1.16 -0.21 0.00 0.18 0.00 0.00 52.55 53.68 1whj s ASP 29 Cb 0.00 -2.21 -0.11 0.00 1.07 0.00 0.00 42.92 41.68 1whj s ASP 29 CO 0.00 -0.93 0.95 -0.13 1.18 0.00 0.00 175.17 176.24 1whj s ARG 30 N -5.10 4.21 0.13 8.23 1.81 -1.26 -1.72 118.95 125.25 1whj s ARG 30 Ca 0.54 1.11 -0.00 0.00 -1.72 0.00 0.00 55.73 55.65 1whj s ARG 30 Cb -0.11 -2.18 -0.04 0.00 -0.45 0.00 0.00 34.95 32.17 1whj s ARG 30 CO 0.50 -0.04 0.04 0.14 -0.68 0.00 0.00 175.30 175.26 1whj s VAL 31 N -2.20 0.22 -0.09 3.52 -7.23 -0.06 -4.08 120.40 110.47 1whj s VAL 31 Ca 0.62 -1.91 0.01 0.00 -1.81 0.00 0.00 61.98 58.88 1whj s VAL 31 Cb -0.09 -2.01 0.02 0.00 0.56 0.00 0.00 36.38 34.86 1whj s VAL 31 CO 0.14 -0.52 -0.11 0.54 -0.31 0.00 0.00 175.10 174.84 1whj s VAL 32 N -3.96 1.14 -0.30 1.32 0.11 0.14 -2.17 120.40 116.67 1whj s VAL 32 Ca 0.22 -0.42 -0.26 0.00 -2.93 0.00 0.00 61.98 58.60 1whj s VAL 32 Cb 0.07 -1.08 0.01 0.00 -1.53 0.00 0.00 36.38 33.85 1whj s VAL 32 CO 0.01 0.37 0.90 -0.63 -3.33 0.00 0.00 175.10 172.42 1whj s ILE 33 N 1.14 4.70 -1.78 7.04 1.01 -0.65 -1.36 121.20 131.30 1whj s ILE 33 Ca -0.05 1.46 0.00 0.00 0.00 0.00 0.00 60.65 62.06 1whj s ILE 33 Cb -0.14 -4.24 0.00 0.00 0.01 0.00 0.00 42.46 38.08 1whj s ILE 33 CO -0.02 -0.30 0.00 0.00 0.00 0.00 0.00 174.94 174.62 1whj n ALA 34 N 6.41 -0.52 -3.55 9.38 0.00 -0.13 -1.77 120.51 130.33 1whj n ALA 34 Ca 0.07 0.21 -0.25 0.00 0.00 0.00 0.00 53.44 53.47 1whj n ALA 34 Cb 0.48 -1.99 0.05 0.00 0.00 0.00 0.00 19.45 17.98 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 -0.74 -0.52 2.02 0.00 0.00 -1.24 -4.80 105.19 99.90 1whj n GLY 35 Ca -0.21 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -4.60 0.00 -2.43 1.61 1.13 -0.73 -5.10 117.38 107.26 1whj n GLN 36 Ca -0.01 0.00 -0.39 0.00 -1.94 0.00 0.00 57.00 54.66 1whj n GLN 36 Cb 0.56 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.88 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 1whj s LYS 37 N -1.72 4.39 -0.17 -1.09 1.02 -1.02 -4.88 119.74 116.26 1whj s LYS 37 Ca 0.00 1.77 -0.03 0.00 0.02 0.00 0.00 55.97 57.73 1whj s LYS 37 Cb 0.00 -2.92 -0.02 0.00 -0.52 0.00 0.00 37.83 34.37 1whj s LYS 37 CO 0.00 -0.01 -0.07 0.08 -0.92 0.00 0.00 175.35 174.43 1whj s VAL 38 N -1.33 3.43 -0.05 3.17 1.01 -1.26 -1.64 120.40 123.73 1whj s VAL 38 Ca 0.50 -0.51 -0.30 0.00 0.00 0.00 0.00 61.98 61.68 1whj s VAL 38 Cb -0.30 -2.50 0.09 0.00 0.00 0.00 0.00 36.38 33.67 1whj s VAL 38 CO 0.38 0.48 0.76 -0.83 0.00 0.00 0.00 175.10 175.89 1whj s GLY 39 N 0.74 -0.50 -0.09 4.51 0.00 -0.92 -4.43 107.32 106.62 1whj s GLY 39 Ca -0.03 1.38 -0.26 0.00 0.00 0.00 0.00 44.72 45.81 1whj s GLY 39 CO 0.02 0.85 0.84 -1.59 0.00 0.00 0.00 173.10 173.21 1whj s THR 40 N -1.58 4.92 0.03 0.90 2.01 0.14 -0.89 115.64 121.17 1whj s THR 40 Ca -0.06 1.71 -0.30 0.00 0.31 0.00 0.00 61.69 63.34 1whj s THR 40 Cb -0.00 -4.16 -0.08 0.00 0.01 0.00 0.00 72.50 68.27 1whj s THR 40 CO 0.04 0.12 1.73 -0.22 -0.69 0.00 0.00 174.62 175.60 1whj s LEU 41 N 1.47 4.37 -0.11 4.42 2.96 -0.70 -0.37 118.68 130.73 1whj s LEU 41 Ca 0.42 2.47 0.08 0.00 -0.22 0.00 0.00 54.13 56.88 1whj s LEU 41 Cb -0.18 -3.55 -0.12 0.00 0.50 0.00 0.00 46.19 42.84 1whj s LEU 41 CO 0.18 -0.94 0.01 0.54 -1.32 0.00 0.00 176.35 174.82 1whj n ARG 42 N 6.48 1.96 -3.64 1.98 5.12 0.20 -2.85 116.66 125.91 1whj n ARG 42 Ca 0.17 0.01 -0.15 0.00 -1.93 0.00 0.00 57.85 55.95 1whj n ARG 42 Cb 0.41 -1.27 -0.07 0.00 -1.16 0.00 0.00 32.46 30.37 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 -2.26 -0.40 -0.06 -1.55 5.36 -0.28 -4.85 117.98 113.94 1whj s PHE 43 Ca -0.07 0.60 -0.11 0.00 -0.96 0.00 0.00 56.93 56.39 1whj s PHE 43 Cb 0.03 0.26 0.02 0.00 -0.34 0.00 0.00 43.02 43.00 1whj s PHE 43 CO 0.41 -0.53 0.27 0.00 -1.46 0.00 0.00 175.22 173.91 1whj n GLY 45 N 2.22 0.52 3.84 0.00 0.00 0.09 -4.97 105.19 106.89 1whj n GLY 45 Ca -0.17 -1.40 -0.34 0.00 0.00 0.00 0.00 46.02 44.11 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 5.12 0.45 2.61 -4.23 -1.26 0.23 115.64 114.56 1whj s THR 46 Ca 0.00 -0.21 0.08 0.00 -1.18 0.00 0.00 61.69 60.38 1whj s THR 46 Cb 0.00 -3.34 0.01 0.00 1.34 0.00 0.00 72.50 70.51 1whj s THR 46 CO 0.00 0.39 0.51 0.42 -0.54 0.00 0.00 174.62 175.40 1whj s THR 47 N -1.21 2.64 -0.17 3.99 -4.23 -1.25 -4.93 115.64 110.48 1whj s THR 47 Ca 0.23 -1.18 0.14 0.00 -1.18 0.00 0.00 61.69 59.70 1whj s THR 47 Cb -0.12 -2.82 -0.24 0.00 1.34 0.00 0.00 72.50 70.66 1whj s THR 47 CO 0.14 0.00 0.17 -0.62 -0.54 0.00 0.00 174.62 173.77 1whj n GLU 48 N -1.77 0.68 0.05 3.99 1.02 -1.26 -4.46 120.64 118.88 1whj n GLU 48 Ca 0.06 0.08 -0.20 0.00 -0.02 0.00 0.00 57.16 57.09 1whj n GLU 48 Cb 0.61 -1.59 -0.14 0.00 -0.02 0.00 0.00 31.44 30.31 1whj n GLU 48 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1whj h PHE 49 N 0.00 0.62 -3.51 -0.32 -5.15 -1.96 -3.45 116.94 103.17 1whj h PHE 49 Ca -0.49 -0.42 -0.67 0.00 -0.20 0.00 0.00 57.97 56.19 1whj h PHE 49 Cb 2.15 -0.04 -0.16 0.00 0.22 0.00 0.00 35.95 38.12 1whj h PHE 49 CO 0.01 1.29 -0.68 0.00 -2.00 0.00 0.00 178.31 176.93 1whj s ALA 50 N -2.70 3.13 -0.29 12.09 0.00 -1.26 -5.10 121.76 127.63 1whj s ALA 50 Ca -0.13 -0.97 -0.16 0.00 0.00 0.00 0.00 51.96 50.70 1whj s ALA 50 Cb 0.02 -1.23 -0.03 0.00 0.00 0.00 0.00 23.12 21.88 1whj s ALA 50 CO 0.84 0.62 0.43 -1.54 0.00 0.00 0.00 175.76 176.11 1whj s SER 51 N -1.40 6.30 0.00 0.00 1.04 -1.26 -3.95 113.70 114.43 1whj s SER 51 Ca 0.17 0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.86 1whj s SER 51 Cb -0.11 -2.24 0.00 0.00 0.10 0.00 0.00 66.02 63.77 1whj s SER 51 CO 0.08 -0.27 0.00 0.61 0.98 0.00 0.00 173.24 174.64 1whj n GLY 52 N 4.65 0.87 3.38 7.32 0.00 -1.26 -5.03 105.19 115.12 1whj n GLY 52 Ca -0.07 -1.87 -0.45 0.00 0.00 0.00 0.00 46.02 43.63 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 -2.00 3.05 0.56 1.61 1.11 -1.26 -4.03 119.66 118.70 1whj s GLN 53 Ca 0.00 -1.30 0.04 0.00 0.01 0.00 0.00 55.36 54.12 1whj s GLN 53 Cb 0.00 -4.27 0.04 0.00 -1.01 0.00 0.00 33.01 27.78 1whj s GLN 53 CO 0.00 -1.56 0.37 -1.58 0.01 0.00 0.00 175.29 172.53 1whj s TRP 54 N 2.77 1.49 -0.25 0.91 0.52 0.14 -0.22 118.94 124.29 1whj s TRP 54 Ca 0.12 -0.91 -0.23 0.00 0.02 0.00 0.00 56.10 55.10 1whj s TRP 54 Cb -0.24 -1.85 0.07 0.00 -1.15 0.00 0.00 33.47 30.30 1whj s TRP 54 CO 0.06 -0.47 0.68 0.00 0.02 0.00 0.00 176.95 177.24 1whj s ALA 55 N -2.82 -1.67 -0.59 0.98 0.00 -0.57 -0.73 121.76 116.35 1whj s ALA 55 Ca 0.28 1.91 -0.20 0.00 0.00 0.00 0.00 51.96 53.95 1whj s ALA 55 Cb -0.02 -1.11 0.08 0.00 0.00 0.00 0.00 23.12 22.07 1whj s ALA 55 CO 0.18 -0.32 0.76 0.20 0.00 0.00 0.00 175.76 176.58 1whj s GLY 56 N 0.37 1.66 0.17 0.00 0.00 0.27 -2.27 107.32 107.53 1whj s GLY 56 Ca -0.00 -1.99 0.03 0.00 0.00 0.00 0.00 44.72 42.76 1whj s GLY 56 CO 0.01 1.69 0.31 -0.42 0.00 0.00 0.00 173.10 174.69 1whj s ILE 57 N 3.05 5.30 -0.13 0.90 1.01 0.15 -0.63 121.20 130.85 1whj s ILE 57 Ca 0.16 -0.73 0.02 0.00 0.00 0.00 0.00 60.65 60.10 1whj s ILE 57 Cb -0.21 -3.77 0.00 0.00 0.01 0.00 0.00 42.46 38.50 1whj s ILE 57 CO 0.09 -0.15 -0.21 -0.70 0.00 0.00 0.00 174.94 173.97 1whj s GLU 58 N -3.41 3.08 -0.01 2.79 2.12 0.51 -1.19 118.70 122.60 1whj s GLU 58 Ca 0.35 -0.83 -0.14 0.00 0.36 0.00 0.00 54.97 54.70 1whj s GLU 58 Cb -0.11 -2.45 -0.06 0.00 0.26 0.00 0.00 34.13 31.78 1whj s GLU 58 CO 0.29 0.05 0.38 -0.51 -0.54 0.00 0.00 175.26 174.93 1whj s LEU 59 N 0.67 4.47 0.42 2.70 1.43 -1.08 0.27 118.68 127.55 1whj s LEU 59 Ca -0.10 0.92 0.11 0.00 -1.03 0.00 0.00 54.13 54.03 1whj s LEU 59 Cb -0.16 -2.54 0.89 0.00 0.03 0.00 0.00 46.19 44.40 1whj s LEU 59 CO 0.02 0.33 1.96 -0.78 0.23 0.00 0.00 176.35 178.11 1whj h ASP 60 N 4.74 0.15 -2.91 2.29 1.82 -1.89 -3.43 116.42 117.18 1whj h ASP 60 Ca -0.52 -0.03 -0.61 0.00 -0.39 0.00 0.00 57.03 55.49 1whj h ASP 60 Cb 1.22 -0.04 -0.11 0.00 0.68 0.00 0.00 39.33 41.08 1whj h ASP 60 CO 0.61 0.29 -0.67 -1.61 -1.61 0.00 0.00 179.24 176.26 1whj s GLU 61 N -4.75 2.37 -0.92 0.28 2.02 -1.26 -5.04 118.70 111.41 1whj s GLU 61 Ca -0.05 -1.11 -0.25 0.00 0.02 0.00 0.00 54.97 53.58 1whj s GLU 61 Cb 0.16 -2.34 -0.09 0.00 0.10 0.00 0.00 34.13 31.95 1whj s GLU 61 CO 0.72 0.46 2.09 -1.25 0.02 0.00 0.00 175.26 177.29 1whj s PRO 62 N -2.90 2.16 -0.07 0.39 0.04 -1.26 -4.53 135.00 128.82 1whj s PRO 62 Ca 0.27 -0.20 0.18 0.00 0.04 0.00 0.00 61.00 61.28 1whj s PRO 62 Cb -0.09 -5.00 0.33 0.00 0.04 0.00 0.00 34.50 29.78 1whj s PRO 62 CO 0.18 -3.95 1.15 0.39 0.04 0.00 0.00 177.00 174.82 1whj n GLU 63 N 8.71 0.41 -3.97 4.56 1.02 -1.17 -4.98 120.64 125.21 1whj n GLU 63 Ca 0.43 -1.93 -0.24 0.00 -0.02 0.00 0.00 57.16 55.40 1whj n GLU 63 Cb 0.46 -0.11 -0.06 0.00 -0.02 0.00 0.00 31.44 31.71 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1whj s GLY 64 N -1.98 2.29 -0.24 0.62 0.00 -0.88 -4.99 107.32 102.14 1whj s GLY 64 Ca 0.22 -2.04 0.10 0.00 0.00 0.00 0.00 44.72 43.00 1whj s GLY 64 CO -0.10 -1.86 1.28 0.28 0.00 0.00 0.00 173.10 172.70 1whj n LYS 65 N -1.33 1.72 -3.92 2.90 4.01 -1.00 -4.49 118.16 116.06 1whj n LYS 65 Ca 0.00 -3.32 -0.08 0.00 -0.51 0.00 0.00 58.31 54.41 1whj n LYS 65 Cb 0.64 -1.69 -0.03 0.00 -0.51 0.00 0.00 35.03 33.43 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 -3.08 -0.18 -0.21 4.39 0.01 -0.77 -4.98 114.94 110.11 1whj s ASN 66 Ca 0.40 -0.75 0.12 0.00 -0.71 0.00 0.00 52.86 51.92 1whj s ASN 66 Cb 0.38 0.67 0.43 0.00 0.41 0.00 0.00 41.25 43.14 1whj s ASN 66 CO -0.05 -1.26 1.21 -0.46 -1.51 0.00 0.00 177.10 175.03 1whj n ASN 67 N -0.44 2.13 0.00 -1.22 0.23 -1.26 -2.17 115.26 112.54 1whj n ASN 67 Ca -0.03 -3.74 0.00 0.00 -0.53 0.00 0.00 54.58 50.28 1whj n ASN 67 Cb 0.60 -0.49 0.00 0.00 -2.08 0.00 0.00 39.78 37.82 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 -0.95 2.95 3.26 4.83 0.00 -1.26 -4.24 105.19 109.78 1whj n GLY 68 Ca 0.22 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.05 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 0.79 2.15 -0.22 1.61 1.04 -1.26 -2.13 113.70 115.68 1whj s SER 69 Ca 0.00 -0.80 0.02 0.00 0.48 0.00 0.00 55.95 55.65 1whj s SER 69 Cb 0.00 -0.09 0.04 0.00 0.10 0.00 0.00 66.02 66.08 1whj s SER 69 CO 0.00 -0.11 -0.14 -0.69 0.98 0.00 0.00 173.24 173.29 1whj s VAL 70 N -2.01 2.03 0.00 5.02 1.01 0.23 -4.97 120.40 121.71 1whj s VAL 70 Ca 0.09 -1.30 0.00 0.00 0.00 0.00 0.00 61.98 60.77 1whj s VAL 70 Cb -0.06 -2.04 0.00 0.00 0.00 0.00 0.00 36.38 34.28 1whj s VAL 70 CO 0.04 0.18 0.00 0.61 0.00 0.00 0.00 175.10 175.93 1whj n GLY 71 N 4.54 3.59 2.07 4.51 0.00 -1.26 -1.24 105.19 117.40 1whj n GLY 71 Ca -0.16 0.23 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 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 10.31 2.19 -4.16 1.61 1.85 -1.26 -4.93 116.66 122.26 1whj n ARG 72 Ca 0.00 -3.04 -0.16 0.00 -1.00 0.00 0.00 57.85 53.65 1whj n ARG 72 Cb 0.00 -2.13 -0.13 0.00 -1.05 0.00 0.00 32.46 29.16 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 177.63 177.70 1whj s VAL 73 N -3.30 0.67 0.01 8.89 1.01 -0.37 -5.16 120.40 122.15 1whj s VAL 73 Ca 0.55 -0.84 0.07 0.00 0.00 0.00 0.00 61.98 61.77 1whj s VAL 73 Cb 0.47 -0.65 -0.02 0.00 0.00 0.00 0.00 36.38 36.17 1whj s VAL 73 CO 0.09 -0.15 -0.23 -1.58 0.00 0.00 0.00 175.10 173.24 1whj s GLN 74 N -1.09 1.70 0.00 2.72 2.00 -1.26 -0.60 119.66 123.13 1whj s GLN 74 Ca -0.04 -0.88 0.00 0.00 -2.00 0.00 0.00 55.36 52.44 1whj s GLN 74 Cb -0.07 -1.72 0.00 0.00 0.80 0.00 0.00 33.01 32.02 1whj s GLN 74 CO 0.01 0.46 0.00 0.66 -0.50 0.00 0.00 175.29 175.91 1whj n TYR 75 N 2.23 0.00 -3.68 1.67 4.02 -1.14 -4.99 117.16 115.27 1whj n TYR 75 Ca -0.16 0.00 -0.15 0.00 -0.01 0.00 0.00 57.90 57.58 1whj n TYR 75 Cb 0.52 0.10 -0.08 0.00 -0.02 0.00 0.00 39.34 39.87 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 -0.37 -0.06 -0.72 -0.71 -0.90 -4.76 117.98 108.58 1whj s PHE 76 Ca 0.00 0.66 -0.20 0.00 -1.04 0.00 0.00 56.93 56.36 1whj s PHE 76 Cb 0.00 0.20 -0.05 0.00 -1.21 0.00 0.00 43.02 41.97 1whj s PHE 76 CO 0.00 -0.44 0.56 0.15 -1.34 0.00 0.00 175.22 174.15 1whj s LYS 77 N -1.08 4.33 0.14 1.99 3.01 -1.26 -4.09 119.74 122.79 1whj s LYS 77 Ca -0.11 0.63 -0.08 0.00 -1.01 0.00 0.00 55.97 55.40 1whj s LYS 77 Cb -0.03 -3.39 0.03 0.00 -1.01 0.00 0.00 37.83 33.42 1whj s LYS 77 CO 0.06 0.24 0.41 0.00 0.51 0.00 0.00 175.35 176.57 1whj s ALA 79 N -1.49 3.05 0.25 0.00 0.00 -1.26 -4.75 121.76 117.56 1whj s ALA 79 Ca 0.09 -0.56 -0.30 0.00 0.00 0.00 0.00 51.96 51.19 1whj s ALA 79 Cb -0.02 -2.82 -0.09 0.00 0.00 0.00 0.00 23.12 20.19 1whj s ALA 79 CO 0.04 -1.07 1.29 -1.25 0.00 0.00 0.00 175.76 174.77 1whj s PRO 80 N -5.23 4.41 -1.72 0.00 0.04 -1.26 -2.85 135.00 128.39 1whj s PRO 80 Ca 0.57 2.08 -0.00 0.00 0.04 0.00 0.00 61.00 63.69 1whj s PRO 80 Cb -0.11 -3.15 0.00 0.00 0.04 0.00 0.00 34.50 31.28 1whj s PRO 80 CO 0.48 -0.18 0.06 1.63 0.04 0.00 0.00 177.00 179.03 1whj n LYS 81 N 1.85 -2.01 -0.02 4.56 5.02 -0.92 -4.83 118.16 121.80 1whj n LYS 81 Ca 0.03 0.97 -0.03 0.00 -2.02 0.00 0.00 58.31 57.27 1whj n LYS 81 Cb 0.43 -5.66 -0.02 0.00 -0.02 0.00 0.00 35.03 29.76 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 -4.01 0.00 -2.14 2.13 4.01 -1.07 -2.08 117.16 114.00 1whj n TYR 82 Ca -0.23 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.21 1whj n TYR 82 Cb 0.68 -0.19 -0.00 0.00 -0.31 0.00 0.00 39.34 39.52 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 -4.35 1.71 0.05 2.72 0.00 -1.03 -2.62 107.32 103.79 1whj s GLY 83 Ca -0.06 -0.13 -0.20 0.00 0.00 0.00 0.00 44.72 44.33 1whj s GLY 83 CO 0.12 0.11 0.45 -1.50 0.00 0.00 0.00 173.10 172.28 1whj s ILE 84 N -2.97 0.05 -0.02 0.90 2.07 -0.33 -1.85 121.20 119.04 1whj s ILE 84 Ca 0.54 -0.38 0.07 0.00 -1.41 0.00 0.00 60.65 59.46 1whj s ILE 84 Cb -0.11 -0.97 -0.02 0.00 0.13 0.00 0.00 42.46 41.49 1whj s ILE 84 CO 0.48 -0.21 -0.22 -0.36 -1.91 0.00 0.00 174.94 172.72 1whj s PHE 85 N -2.52 2.47 -0.05 3.50 0.40 -1.26 -0.68 117.98 119.84 1whj s PHE 85 Ca -0.05 -0.33 -0.19 0.00 -0.60 0.00 0.00 56.93 55.76 1whj s PHE 85 Cb -0.01 -1.53 0.04 0.00 0.51 0.00 0.00 43.02 42.03 1whj s PHE 85 CO -0.03 0.07 0.42 0.00 0.70 0.00 0.00 175.22 176.39 1whj s ALA 86 N -0.70 -1.07 -0.05 5.36 0.00 -0.96 -4.95 121.76 119.39 1whj s ALA 86 Ca 0.11 0.73 -0.33 0.00 0.00 0.00 0.00 51.96 52.47 1whj s ALA 86 Cb -0.10 -0.09 -0.11 0.00 0.00 0.00 0.00 23.12 22.82 1whj s ALA 86 CO 0.00 -0.28 1.92 -2.30 0.00 0.00 0.00 175.76 175.10 1whj n PRO 87 N 1.47 2.41 -0.24 0.00 -0.02 -1.26 -1.52 135.00 135.84 1whj n PRO 87 Ca -0.19 0.88 0.05 0.00 -2.02 0.00 0.00 63.50 62.21 1whj n PRO 87 Cb 0.56 -2.77 0.16 0.00 -0.02 0.00 0.00 33.50 31.44 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 9.73 -0.08 -2.24 2.45 5.85 -0.81 1.49 115.31 131.70 1whj h LEU 88 Ca -0.49 0.15 0.05 0.00 0.84 0.00 0.00 57.88 58.43 1whj h LEU 88 Cb 1.26 0.23 -0.01 0.00 0.37 0.00 0.00 40.66 42.51 1whj h LEU 88 CO 0.95 -0.07 0.22 -1.28 -0.34 0.00 0.00 178.44 177.92 1whj h SER 89 N 0.22 0.00 0.41 1.25 0.87 -1.89 0.69 113.55 115.10 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 -0.53 0.00 -0.83 0.29 -0.53 0.00 0.00 176.83 175.23 1whj n LYS 90 N -3.63 0.15 -3.90 2.24 5.02 0.49 -4.86 118.16 113.66 1whj n LYS 90 Ca 0.01 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 55.96 1whj n LYS 90 Cb 0.34 -1.55 -0.09 0.00 -0.02 0.00 0.00 35.03 33.70 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 -3.10 5.04 0.49 -0.18 1.01 0.24 -0.95 121.20 123.75 1whj s ILE 91 Ca 0.07 0.06 0.02 0.00 0.00 0.00 0.00 60.65 60.79 1whj s ILE 91 Cb 0.16 -3.28 -0.01 0.00 0.01 0.00 0.00 42.46 39.34 1whj s ILE 91 CO 0.77 0.46 0.06 -0.44 0.00 0.00 0.00 174.94 175.80 1whj s SER 92 N 0.28 3.69 0.59 3.58 0.01 -0.46 -4.85 113.70 116.54 1whj s SER 92 Ca 0.06 -1.73 -0.15 0.00 1.31 0.00 0.00 55.95 55.44 1whj s SER 92 Cb -0.12 0.67 -0.04 0.00 0.21 0.00 0.00 66.02 66.74 1whj s SER 92 CO -0.01 -0.96 1.03 -0.75 0.41 0.00 0.00 173.24 172.97 1whj s LYS 93 N -3.80 3.49 0.05 12.44 2.20 -1.26 -0.68 119.74 132.17 1whj s LYS 93 Ca 0.08 1.04 -0.31 0.00 -0.36 0.00 0.00 55.97 56.43 1whj s LYS 93 Cb 0.00 -2.06 -0.07 0.00 -1.51 0.00 0.00 37.83 34.19 1whj s LYS 93 CO 0.06 -0.66 1.53 -1.17 -0.36 0.00 0.00 175.35 174.75 1whj s LEU 94 N -4.61 4.35 -0.43 5.43 2.96 -1.26 -4.60 118.68 120.52 1whj s LEU 94 Ca 0.60 2.34 0.05 0.00 -0.22 0.00 0.00 54.13 56.89 1whj s LEU 94 Cb -0.13 -3.57 0.60 0.00 0.50 0.00 0.00 46.19 43.59 1whj s LEU 94 CO 0.40 -0.80 1.80 0.29 -1.32 0.00 0.00 176.35 176.71 1whj n LYS 95 N 5.31 2.23 -4.41 1.98 5.02 -1.26 -4.92 118.16 122.11 1whj n LYS 95 Ca 0.14 -3.12 -0.33 0.00 -2.02 0.00 0.00 58.31 52.98 1whj n LYS 95 Cb 0.42 -2.10 -0.15 0.00 -0.02 0.00 0.00 35.03 33.17 1whj n LYS 95 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1whj s ASP 96 N -1.75 3.66 0.49 4.39 -1.08 -1.26 -5.12 116.67 116.01 1whj s ASP 96 Ca 0.55 -0.48 0.02 0.00 -0.52 0.00 0.00 52.55 52.11 1whj s ASP 96 Cb 0.46 -1.57 -0.01 0.00 -1.46 0.00 0.00 42.92 40.35 1whj s ASP 96 CO 0.06 0.06 0.06 -0.94 0.52 0.00 0.00 175.17 174.94 1whj s SER 97 N 0.94 3.67 -0.50 -0.34 1.04 -1.26 -5.12 113.70 112.12 1whj s SER 97 Ca -0.03 -1.72 0.04 0.00 0.48 0.00 0.00 55.95 54.72 1whj s SER 97 Cb -0.15 0.66 0.13 0.00 0.10 0.00 0.00 66.02 66.76 1whj s SER 97 CO -0.02 -0.96 0.24 -0.83 0.98 0.00 0.00 173.24 172.66 1whj s GLY 98 N -3.80 2.40 -0.06 7.32 0.00 -1.26 -5.08 107.32 106.84 1whj s GLY 98 Ca 0.09 -3.20 -0.30 0.00 0.00 0.00 0.00 44.72 41.31 1whj s GLY 98 CO 0.06 1.01 1.50 2.56 0.00 0.00 0.00 173.10 178.23 1whj s PRO 99 N -0.17 4.22 -0.08 2.90 0.04 -1.26 -5.01 135.00 135.64 1whj s PRO 99 Ca 0.16 2.02 0.03 0.00 0.04 0.00 0.00 61.00 63.26 1whj s PRO 99 Cb -0.25 -3.81 -0.02 0.00 0.04 0.00 0.00 34.50 30.47 1whj s PRO 99 CO -0.01 -0.74 -0.19 -1.12 0.04 0.00 0.00 177.00 174.99 1whj s SER 100 N 2.61 3.60 -0.38 6.66 0.01 -1.26 -4.85 113.70 120.09 1whj s SER 100 Ca 0.67 -0.38 -0.10 0.00 1.31 0.00 0.00 55.95 57.45 1whj s SER 100 Cb -0.31 -1.11 0.01 0.00 0.21 0.00 0.00 66.02 64.83 1whj s SER 100 CO 0.25 0.24 0.38 -0.24 0.41 0.00 0.00 173.24 174.29 1whj n SER 101 N 2.98 -7.85 0.00 2.44 2.88 -1.26 -5.35 113.62 107.46 1whj n SER 101 Ca -0.18 0.83 0.00 0.00 -1.33 0.00 0.00 58.87 58.20 1whj n SER 101 Cb 0.52 -5.29 0.00 0.00 -0.75 0.00 0.00 64.21 58.70 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42