#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj n SER 2 N 0.00 1.18 -4.62 1.61 7.64 -1.26 -5.02 113.62 113.15 1whj n SER 2 Ca 0.00 0.35 -0.27 0.00 1.01 0.00 0.00 58.87 59.96 1whj n SER 2 Cb 0.00 -0.69 -0.08 0.00 -1.01 0.00 0.00 64.21 62.42 1whj n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whj s SER 3 N -5.05 4.54 0.00 6.43 0.01 -1.26 -5.06 113.70 113.31 1whj s SER 3 Ca -0.14 -0.48 0.00 0.00 1.31 0.00 0.00 55.95 56.64 1whj s SER 3 Cb 0.02 -0.88 0.00 0.00 0.21 0.00 0.00 66.02 65.37 1whj s SER 3 CO 0.20 0.09 0.00 0.61 0.41 0.00 0.00 173.24 174.56 1whj n GLY 4 N -0.07 2.67 1.40 3.44 0.00 -1.26 -4.91 105.19 106.45 1whj n GLY 4 Ca -0.10 -1.69 -0.10 0.00 0.00 0.00 0.00 46.02 44.13 1whj n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whj n SER 5 N 0.00 3.22 -1.35 1.61 2.88 -1.26 -4.83 113.62 113.89 1whj n SER 5 Ca 0.00 -3.79 0.16 0.00 -1.33 0.00 0.00 58.87 53.91 1whj n SER 5 Cb 0.00 -0.63 -0.04 0.00 -0.75 0.00 0.00 64.21 62.79 1whj n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1whj n SER 6 N -1.05 -8.03 -3.65 -3.46 7.64 -1.26 -5.00 113.62 98.81 1whj n SER 6 Ca 0.38 1.26 0.00 0.00 1.01 0.00 0.00 58.87 61.52 1whj n SER 6 Cb 1.01 -3.55 -0.06 0.00 -1.01 0.00 0.00 64.21 60.59 1whj n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whj s GLY 7 N -6.89 0.37 -0.27 0.23 0.00 -1.26 -5.09 107.32 94.41 1whj s GLY 7 Ca 0.00 3.55 -0.04 0.00 0.00 0.00 0.00 44.72 48.23 1whj s GLY 7 CO 0.00 2.68 0.07 -0.10 0.00 0.00 0.00 173.10 175.75 1whj n LEU 8 N 3.31 -7.38 -0.08 0.66 0.00 -1.26 -4.79 117.00 107.46 1whj n LEU 8 Ca -0.18 1.66 0.26 0.00 0.00 0.00 0.00 56.01 57.75 1whj n LEU 8 Cb 0.57 -3.29 0.70 0.00 0.00 0.00 0.00 43.42 41.40 1whj n LEU 8 CO 0.05 -3.40 1.23 -0.65 0.00 0.00 0.00 177.39 174.62 1whj h PRO 9 N 3.28 0.00 0.00 1.96 0.11 -2.01 -3.41 132.00 131.93 1whj h PRO 9 Ca -0.16 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.95 1whj h PRO 9 Cb 0.37 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.48 1whj h PRO 9 CO 0.07 0.00 0.00 0.09 -0.21 0.00 0.00 178.00 177.95 1whj n ASN 10 N -3.84 0.00 -1.43 -2.05 3.02 -1.26 -5.00 115.26 104.70 1whj n ASN 10 Ca 0.15 -0.94 0.01 0.00 -0.03 0.00 0.00 54.58 53.77 1whj n ASN 10 Cb 0.92 0.00 -0.00 0.00 -0.61 0.00 0.00 39.78 40.09 1whj n ASN 10 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1whj n SER 11 N -2.82 -7.71 -3.17 6.41 2.88 -1.26 -5.01 113.62 102.94 1whj n SER 11 Ca 0.00 1.70 0.02 0.00 -1.33 0.00 0.00 58.87 59.26 1whj n SER 11 Cb 0.00 -4.56 -0.01 0.00 -0.75 0.00 0.00 64.21 58.89 1whj n SER 11 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1whj s ASP 12 N -5.26 -1.45 -0.48 -3.46 2.15 -1.26 -5.01 116.67 101.89 1whj s ASP 12 Ca 0.00 -0.58 0.03 0.00 0.43 0.00 0.00 52.55 52.42 1whj s ASP 12 Cb 0.00 1.86 0.60 0.00 -0.30 0.00 0.00 42.92 45.07 1whj s ASP 12 CO 0.00 -0.18 1.92 1.41 -0.17 0.00 0.00 175.17 178.16 1whj n HIS 13 N 4.52 3.01 -4.34 -5.34 8.25 -1.26 -4.93 115.22 115.13 1whj n HIS 13 Ca 0.10 -2.07 -0.34 0.00 -0.26 0.00 0.00 57.72 55.14 1whj n HIS 13 Cb 0.57 -1.04 -0.10 0.00 1.12 0.00 0.00 29.99 30.54 1whj n HIS 13 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1whj s THR 14 N -3.53 4.24 0.35 1.59 2.01 -1.26 -4.99 115.64 114.05 1whj s THR 14 Ca 0.57 -0.26 0.27 0.00 0.31 0.00 0.00 61.69 62.58 1whj s THR 14 Cb 0.47 -2.82 0.28 0.00 0.01 0.00 0.00 72.50 70.44 1whj s THR 14 CO 0.08 0.55 2.02 0.74 -0.69 0.00 0.00 174.62 177.32 1whj h THR 15 N 4.54 0.56 -0.38 -0.82 2.02 -2.01 -2.63 112.91 114.18 1whj h THR 15 Ca -0.43 -0.66 0.11 0.00 0.77 0.00 0.00 66.41 66.20 1whj h THR 15 Cb 1.19 1.44 -0.02 0.00 -1.74 0.00 0.00 68.15 69.02 1whj h THR 15 CO 0.59 0.14 0.29 -1.28 0.37 0.00 0.00 175.52 175.63 1whj h SER 16 N 0.00 0.00 -0.84 4.18 0.87 -1.96 0.14 113.55 115.93 1whj h SER 16 Ca -0.00 0.00 -0.39 0.00 -1.23 0.00 0.00 61.79 60.17 1whj h SER 16 Cb 0.42 0.00 -0.23 0.00 -0.44 0.00 0.00 62.40 62.15 1whj h SER 16 CO 0.02 0.00 0.49 -1.14 -0.53 0.00 0.00 176.83 175.67 1whj n ARG 17 N -4.35 2.58 0.00 2.24 0.63 -0.99 -3.93 116.66 112.83 1whj n ARG 17 Ca 0.06 -2.77 0.00 0.00 -0.92 0.00 0.00 57.85 54.22 1whj n ARG 17 Cb 0.47 -2.10 0.00 0.00 0.45 0.00 0.00 32.46 31.28 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1whj n ALA 18 N -0.72 2.29 0.08 5.13 0.00 0.48 -4.51 120.51 123.27 1whj n ALA 18 Ca 0.49 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.84 1whj n ALA 18 Cb 1.49 0.43 -0.02 0.00 0.00 0.00 0.00 19.45 21.35 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 0.20 -0.24 0.00 2.86 -1.70 -2.66 114.93 113.38 1whj h MET 19 Ca 0.00 -0.23 -0.20 0.00 -2.06 0.00 0.00 59.70 57.22 1whj h MET 19 Cb 0.86 0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.59 1whj h MET 19 CO 0.00 0.97 -0.62 -0.07 1.06 0.00 0.00 176.91 178.26 1whj h LEU 20 N 0.10 0.96 -0.53 1.22 3.38 -1.84 -1.85 115.31 116.75 1whj h LEU 20 Ca -0.05 -0.57 -0.12 0.00 0.09 0.00 0.00 57.88 57.23 1whj h LEU 20 Cb 1.55 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 42.00 1whj h LEU 20 CO 0.14 1.35 -0.16 0.74 0.09 0.00 0.00 178.44 180.61 1whj h THR 21 N 0.61 1.27 0.51 0.22 2.02 -1.75 0.55 112.91 116.34 1whj h THR 21 Ca -0.01 -1.32 -0.02 0.00 0.77 0.00 0.00 66.41 65.82 1whj h THR 21 Cb 1.23 1.03 0.00 0.00 -1.74 0.00 0.00 68.15 68.68 1whj h THR 21 CO 0.13 0.46 -0.24 -1.28 0.37 0.00 0.00 175.52 174.96 1whj h SER 22 N 0.89 -0.57 -0.51 4.18 0.87 -1.48 -3.23 113.55 113.71 1whj h SER 22 Ca 0.13 -0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.60 1whj h SER 22 Cb 0.73 0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 62.82 1whj h SER 22 CO 0.06 -0.19 0.22 -0.07 -0.53 0.00 0.00 176.83 176.31 1whj h LEU 23 N -1.04 0.73 0.00 2.23 3.38 -1.39 -3.47 115.31 115.74 1whj h LEU 23 Ca -0.07 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1whj h LEU 23 Cb 0.60 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1whj h LEU 23 CO 0.11 0.66 0.00 0.61 0.09 0.00 0.00 178.44 179.91 1whj n GLY 24 N -1.06 1.98 3.85 0.83 0.00 0.82 -4.96 105.19 106.66 1whj n GLY 24 Ca 0.05 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 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 3.98 0.18 0.99 1.43 0.16 -4.97 118.68 120.44 1whj s LEU 25 Ca 0.00 -0.05 -0.18 0.00 -1.03 0.00 0.00 54.13 52.87 1whj s LEU 25 Cb 0.00 -2.56 0.04 0.00 0.03 0.00 0.00 46.19 43.69 1whj s LEU 25 CO 0.00 0.04 0.51 -0.54 0.23 0.00 0.00 176.35 176.60 1whj s LYS 26 N -3.27 1.31 0.25 1.70 1.02 -1.26 -4.33 119.74 115.17 1whj s LYS 26 Ca 0.32 -0.78 -0.30 0.00 0.02 0.00 0.00 55.97 55.24 1whj s LYS 26 Cb -0.10 0.52 -0.10 0.00 -0.52 0.00 0.00 37.83 37.64 1whj s LYS 26 CO 0.25 -0.55 1.35 -0.51 -0.92 0.00 0.00 175.35 174.97 1whj s LEU 27 N -2.84 4.41 0.00 3.17 1.43 -1.26 -2.73 118.68 120.86 1whj s LEU 27 Ca 0.07 2.57 0.00 0.00 -1.03 0.00 0.00 54.13 55.74 1whj s LEU 27 Cb -0.01 -3.63 0.00 0.00 0.03 0.00 0.00 46.19 42.59 1whj s LEU 27 CO -0.06 -0.58 0.00 0.61 0.23 0.00 0.00 176.35 176.55 1whj n GLY 28 N 1.88 2.94 3.51 -3.19 0.00 -1.02 -5.04 105.19 104.27 1whj n GLY 28 Ca 0.05 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 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 0.84 0.46 -0.25 1.61 1.11 -1.10 -4.74 116.67 114.60 1whj s ASP 29 Ca 0.00 0.77 -0.11 0.00 0.18 0.00 0.00 52.55 53.39 1whj s ASP 29 Cb 0.00 -1.10 -0.05 0.00 1.07 0.00 0.00 42.92 42.84 1whj s ASP 29 CO 0.00 -4.42 0.18 -0.13 1.18 0.00 0.00 175.17 171.98 1whj s ARG 30 N -5.24 4.04 0.26 8.23 0.52 -1.26 -2.53 118.95 122.97 1whj s ARG 30 Ca 0.70 -0.27 0.12 0.00 -0.52 0.00 0.00 55.73 55.76 1whj s ARG 30 Cb -0.12 -3.58 -0.05 0.00 0.52 0.00 0.00 34.95 31.73 1whj s ARG 30 CO 0.57 -0.02 -0.18 0.14 0.02 0.00 0.00 175.30 175.84 1whj s VAL 31 N 1.28 2.60 -0.10 3.52 -7.23 -0.30 -1.96 120.40 118.21 1whj s VAL 31 Ca 0.08 -2.28 0.01 0.00 -1.81 0.00 0.00 61.98 57.97 1whj s VAL 31 Cb -0.14 -2.35 0.02 0.00 0.56 0.00 0.00 36.38 34.47 1whj s VAL 31 CO 0.07 -0.35 -0.10 0.54 -0.31 0.00 0.00 175.10 174.94 1whj s VAL 32 N -2.36 1.10 -0.33 1.32 0.11 0.22 -1.35 120.40 119.12 1whj s VAL 32 Ca 0.29 -0.39 -0.29 0.00 -2.93 0.00 0.00 61.98 58.66 1whj s VAL 32 Cb -0.06 -1.07 0.02 0.00 -1.53 0.00 0.00 36.38 33.74 1whj s VAL 32 CO 0.15 0.37 1.10 -0.63 -3.33 0.00 0.00 175.10 172.75 1whj s ILE 33 N 1.26 4.46 -1.86 7.04 1.01 0.66 -2.13 121.20 131.65 1whj s ILE 33 Ca -0.03 1.68 0.00 0.00 0.00 0.00 0.00 60.65 62.30 1whj s ILE 33 Cb -0.14 -4.41 0.00 0.00 0.01 0.00 0.00 42.46 37.92 1whj s ILE 33 CO -0.03 -0.51 0.00 0.00 0.00 0.00 0.00 174.94 174.40 1whj n ALA 34 N 6.98 -0.56 -2.35 9.38 0.00 0.32 -1.68 120.51 132.60 1whj n ALA 34 Ca 0.12 0.20 -0.18 0.00 0.00 0.00 0.00 53.44 53.58 1whj n ALA 34 Cb 0.47 -2.17 -0.01 0.00 0.00 0.00 0.00 19.45 17.73 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 -0.33 1.53 0.00 0.00 -1.22 -4.78 105.19 99.47 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 -2.88 0.00 -2.34 1.61 6.02 -0.68 -5.05 117.38 114.07 1whj n GLN 36 Ca -0.21 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.36 1whj n GLN 36 Cb 0.65 -0.06 -0.02 0.00 1.02 0.00 0.00 30.24 31.83 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 -1.26 4.23 -0.30 -1.09 1.02 -0.99 -4.86 119.74 116.48 1whj s LYS 37 Ca 0.00 1.77 -0.14 0.00 0.02 0.00 0.00 55.97 57.62 1whj s LYS 37 Cb 0.00 -3.80 -0.03 0.00 -0.52 0.00 0.00 37.83 33.48 1whj s LYS 37 CO 0.00 -0.73 0.31 0.08 -0.92 0.00 0.00 175.35 174.09 1whj s VAL 38 N 3.55 5.22 0.23 3.17 1.01 -1.26 -0.25 120.40 132.07 1whj s VAL 38 Ca 0.58 0.26 -0.08 0.00 0.00 0.00 0.00 61.98 62.74 1whj s VAL 38 Cb -0.24 -3.68 -0.02 0.00 0.00 0.00 0.00 36.38 32.44 1whj s VAL 38 CO 0.18 0.11 0.34 -0.83 0.00 0.00 0.00 175.10 174.90 1whj s GLY 39 N 1.71 0.87 -0.29 4.51 0.00 -0.46 -3.76 107.32 109.89 1whj s GLY 39 Ca 0.11 -1.18 -0.16 0.00 0.00 0.00 0.00 44.72 43.49 1whj s GLY 39 CO 0.11 -0.92 0.42 -1.59 0.00 0.00 0.00 173.10 171.12 1whj s THR 40 N -4.07 5.13 0.10 0.90 2.01 -0.98 -1.15 115.64 117.58 1whj s THR 40 Ca 0.28 0.51 -0.31 0.00 0.31 0.00 0.00 61.69 62.49 1whj s THR 40 Cb 0.02 -3.78 -0.10 0.00 0.01 0.00 0.00 72.50 68.65 1whj s THR 40 CO 0.10 0.05 1.88 -0.22 -0.69 0.00 0.00 174.62 175.74 1whj s LEU 41 N 2.16 4.41 -0.09 4.42 2.96 -1.05 -1.78 118.68 129.71 1whj s LEU 41 Ca 0.16 2.76 -0.04 0.00 -0.22 0.00 0.00 54.13 56.79 1whj s LEU 41 Cb -0.16 -3.56 -0.04 0.00 0.50 0.00 0.00 46.19 42.93 1whj s LEU 41 CO 0.11 -1.03 -0.11 0.54 -1.32 0.00 0.00 176.35 174.54 1whj n ARG 42 N 6.22 0.20 -4.24 1.98 5.12 0.60 -2.43 116.66 124.10 1whj n ARG 42 Ca 0.18 0.08 -0.16 0.00 -1.93 0.00 0.00 57.85 56.02 1whj n ARG 42 Cb 0.39 -0.90 -0.11 0.00 -1.16 0.00 0.00 32.46 30.68 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 -2.17 1.34 -0.06 -1.55 5.36 -0.12 -4.85 117.98 115.93 1whj s PHE 43 Ca -0.13 -0.62 -0.20 0.00 -0.96 0.00 0.00 56.93 55.02 1whj s PHE 43 Cb 0.05 -0.69 0.04 0.00 -0.34 0.00 0.00 43.02 42.08 1whj s PHE 43 CO 0.17 0.13 0.46 0.00 -1.46 0.00 0.00 175.22 174.51 1whj n GLY 45 N 1.54 0.44 3.89 0.00 0.00 0.11 -4.95 105.19 106.22 1whj n GLY 45 Ca -0.19 -1.75 -0.33 0.00 0.00 0.00 0.00 46.02 43.75 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 -2.08 5.17 0.53 2.61 -4.23 -1.26 -0.16 115.64 116.22 1whj s THR 46 Ca 0.00 0.17 0.05 0.00 -1.18 0.00 0.00 61.69 60.74 1whj s THR 46 Cb 0.00 -3.62 0.03 0.00 1.34 0.00 0.00 72.50 70.25 1whj s THR 46 CO 0.00 0.17 0.37 0.42 -0.54 0.00 0.00 174.62 175.04 1whj s THR 47 N -1.52 1.73 -0.34 3.99 -4.23 -1.26 -4.95 115.64 109.06 1whj s THR 47 Ca 0.36 -1.52 0.07 0.00 -1.18 0.00 0.00 61.69 59.43 1whj s THR 47 Cb -0.13 -2.24 0.52 0.00 1.34 0.00 0.00 72.50 71.99 1whj s THR 47 CO 0.21 0.00 1.54 -0.62 -0.54 0.00 0.00 174.62 175.21 1whj n GLU 48 N -1.70 2.10 -1.26 3.99 -0.58 -1.26 -4.46 120.64 117.46 1whj n GLU 48 Ca -0.02 -3.28 -0.03 0.00 -0.42 0.00 0.00 57.16 53.41 1whj n GLU 48 Cb 0.64 -1.94 -0.03 0.00 -0.57 0.00 0.00 31.44 29.55 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 -1.08 -0.04 -3.82 -0.32 -1.74 -1.26 -5.04 117.46 104.16 1whj n PHE 49 Ca 0.40 -0.57 0.02 0.00 -0.56 0.00 0.00 57.45 56.74 1whj n PHE 49 Cb 1.08 0.29 0.01 0.00 1.52 0.00 0.00 39.48 42.38 1whj n PHE 49 CO 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 176.76 176.20 1whj s ALA 50 N -0.07 -2.36 -0.24 1.98 0.00 -1.26 -5.14 121.76 114.67 1whj s ALA 50 Ca 0.13 0.33 0.01 0.00 0.00 0.00 0.00 51.96 52.43 1whj s ALA 50 Cb 0.16 0.65 0.06 0.00 0.00 0.00 0.00 23.12 23.99 1whj s ALA 50 CO -0.06 -1.11 -0.07 -1.12 0.00 0.00 0.00 175.76 173.40 1whj s SER 51 N -3.44 3.99 0.00 0.00 0.01 -1.26 -4.76 113.70 108.24 1whj s SER 51 Ca 0.23 -1.22 0.00 0.00 1.31 0.00 0.00 55.95 56.26 1whj s SER 51 Cb 0.02 -1.27 0.00 0.00 0.21 0.00 0.00 66.02 64.98 1whj s SER 51 CO -0.02 -0.22 0.00 0.61 0.41 0.00 0.00 173.24 174.02 1whj n GLY 52 N 4.61 0.72 3.85 3.44 0.00 -1.26 -5.08 105.19 111.47 1whj n GLY 52 Ca -0.13 -1.77 -0.37 0.00 0.00 0.00 0.00 46.02 43.76 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 -1.61 3.83 0.18 1.61 -1.52 -1.26 -4.58 119.66 116.29 1whj s GLN 53 Ca 0.00 0.29 -0.12 0.00 -1.95 0.00 0.00 55.36 53.57 1whj s GLN 53 Cb 0.00 -3.12 0.01 0.00 -0.22 0.00 0.00 33.01 29.67 1whj s GLN 53 CO 0.00 0.64 0.38 -1.58 -0.25 0.00 0.00 175.29 174.48 1whj s TRP 54 N -1.21 0.20 -0.24 0.91 0.52 0.78 -3.67 118.94 116.23 1whj s TRP 54 Ca 0.27 -0.56 -0.23 0.00 0.02 0.00 0.00 56.10 55.60 1whj s TRP 54 Cb -0.15 0.12 0.06 0.00 -1.15 0.00 0.00 33.47 32.35 1whj s TRP 54 CO 0.15 -0.81 0.65 0.00 0.02 0.00 0.00 176.95 176.96 1whj s ALA 55 N -3.93 -1.61 -0.38 0.98 0.00 -0.86 0.08 121.76 116.04 1whj s ALA 55 Ca 0.14 1.81 -0.20 0.00 0.00 0.00 0.00 51.96 53.72 1whj s ALA 55 Cb 0.02 -1.03 0.01 0.00 0.00 0.00 0.00 23.12 22.11 1whj s ALA 55 CO -0.01 -0.31 0.60 0.20 0.00 0.00 0.00 175.76 176.24 1whj s GLY 56 N 0.29 1.76 0.02 0.00 0.00 0.14 -2.71 107.32 106.82 1whj s GLY 56 Ca -0.00 -1.02 0.07 0.00 0.00 0.00 0.00 44.72 43.77 1whj s GLY 56 CO 0.01 1.43 -0.20 -0.42 0.00 0.00 0.00 173.10 173.92 1whj s ILE 57 N 2.64 2.60 -0.47 0.90 1.09 -0.52 -0.29 121.20 127.14 1whj s ILE 57 Ca 0.22 -1.17 -0.10 0.00 -1.10 0.00 0.00 60.65 58.50 1whj s ILE 57 Cb -0.15 -2.05 0.12 0.00 -1.06 0.00 0.00 42.46 39.32 1whj s ILE 57 CO 0.16 0.40 0.35 -0.70 -0.10 0.00 0.00 174.94 175.04 1whj s GLU 58 N -1.23 2.53 0.49 2.79 -6.30 -0.73 -1.83 118.70 114.42 1whj s GLU 58 Ca 0.13 -1.73 -0.23 0.00 -2.50 0.00 0.00 54.97 50.64 1whj s GLU 58 Cb -0.10 -3.94 -0.07 0.00 0.00 0.00 0.00 34.13 30.02 1whj s GLU 58 CO 0.03 -1.18 1.34 -0.51 0.02 0.00 0.00 175.26 174.96 1whj s LEU 59 N 1.39 4.00 0.27 2.70 1.43 -1.17 -2.33 118.68 124.97 1whj s LEU 59 Ca 0.05 2.72 0.08 0.00 -1.03 0.00 0.00 54.13 55.95 1whj s LEU 59 Cb -0.26 -4.13 0.37 0.00 0.03 0.00 0.00 46.19 42.21 1whj s LEU 59 CO -0.00 -1.27 1.63 0.44 0.23 0.00 0.00 176.35 177.38 1whj h ASP 60 N 1.95 0.15 -2.45 2.29 5.19 -1.91 -3.45 116.42 118.19 1whj h ASP 60 Ca -0.50 -0.08 -0.53 0.00 -0.62 0.00 0.00 57.03 55.30 1whj h ASP 60 Cb 1.28 -0.04 -0.04 0.00 0.18 0.00 0.00 39.33 40.70 1whj h ASP 60 CO 0.59 0.67 -0.50 -1.61 -3.12 0.00 0.00 179.24 175.27 1whj s GLU 61 N -3.84 3.18 -1.09 3.56 0.41 -1.26 -5.02 118.70 114.64 1whj s GLU 61 Ca -0.03 -0.80 -0.23 0.00 -0.41 0.00 0.00 54.97 53.49 1whj s GLU 61 Cb 0.13 -2.78 -0.07 0.00 -1.78 0.00 0.00 34.13 29.63 1whj s GLU 61 CO 0.77 0.47 1.93 -1.25 -0.49 0.00 0.00 175.26 176.69 1whj s PRO 62 N -3.47 2.54 -0.01 0.39 0.04 -1.26 -4.49 135.00 128.74 1whj s PRO 62 Ca 0.33 -0.88 0.21 0.00 0.04 0.00 0.00 61.00 60.71 1whj s PRO 62 Cb -0.10 -5.19 0.36 0.00 0.04 0.00 0.00 34.50 29.62 1whj s PRO 62 CO 0.26 -3.75 1.14 0.39 0.04 0.00 0.00 177.00 175.09 1whj n GLU 63 N 8.48 0.09 -4.27 4.56 1.02 -1.18 -4.98 120.64 124.36 1whj n GLU 63 Ca 0.43 -1.89 -0.23 0.00 -0.02 0.00 0.00 57.16 55.45 1whj n GLU 63 Cb 0.47 0.02 -0.07 0.00 -0.02 0.00 0.00 31.44 31.84 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 -1.90 1.63 -0.25 0.62 0.00 -0.91 -4.91 107.32 101.60 1whj s GLY 64 Ca 0.28 -1.60 0.09 0.00 0.00 0.00 0.00 44.72 43.49 1whj s GLY 64 CO -0.14 -1.65 1.24 0.28 0.00 0.00 0.00 173.10 172.83 1whj n LYS 65 N -0.83 2.24 -3.82 2.90 5.02 -1.06 -3.82 118.16 118.78 1whj n LYS 65 Ca -0.07 -3.56 -0.09 0.00 -2.02 0.00 0.00 58.31 52.57 1whj n LYS 65 Cb 0.58 -1.84 0.01 0.00 -0.02 0.00 0.00 35.03 33.77 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 -3.28 -0.01 -0.16 4.39 0.01 -0.59 -4.96 114.94 110.33 1whj s ASN 66 Ca 0.43 -1.07 0.21 0.00 -0.71 0.00 0.00 52.86 51.72 1whj s ASN 66 Cb 0.39 0.83 0.46 0.00 0.41 0.00 0.00 41.25 43.34 1whj s ASN 66 CO -0.03 -1.62 1.15 -0.46 -1.51 0.00 0.00 177.10 174.63 1whj n ASN 67 N -1.25 1.77 0.00 -1.22 6.94 -1.26 -2.37 115.26 117.86 1whj n ASN 67 Ca -0.07 -2.42 0.00 0.00 -0.02 0.00 0.00 54.58 52.07 1whj n ASN 67 Cb 0.60 -0.40 0.00 0.00 -2.36 0.00 0.00 39.78 37.62 1whj n ASN 67 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1whj n GLY 68 N -0.26 0.66 3.58 4.83 0.00 -1.26 -3.62 105.19 109.12 1whj n GLY 68 Ca 0.12 -0.40 -0.16 0.00 0.00 0.00 0.00 46.02 45.58 1whj n GLY 68 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whj s SER 69 N -2.36 -0.70 -0.29 1.61 0.15 -1.26 -1.55 113.70 109.29 1whj s SER 69 Ca 0.00 1.10 0.02 0.00 0.70 0.00 0.00 55.95 57.77 1whj s SER 69 Cb 0.00 1.03 0.08 0.00 -1.71 0.00 0.00 66.02 65.42 1whj s SER 69 CO 0.00 -0.41 0.00 -0.69 1.20 0.00 0.00 173.24 173.34 1whj s VAL 70 N -0.35 1.83 0.00 4.45 1.01 0.10 -4.92 120.40 122.51 1whj s VAL 70 Ca -0.05 -1.78 0.00 0.00 0.00 0.00 0.00 61.98 60.15 1whj s VAL 70 Cb -0.03 -2.22 0.00 0.00 0.00 0.00 0.00 36.38 34.14 1whj s VAL 70 CO 0.05 -0.39 0.00 0.61 0.00 0.00 0.00 175.10 175.37 1whj n GLY 71 N 4.49 1.53 1.62 4.51 0.00 -1.26 -2.14 105.19 113.93 1whj n GLY 71 Ca -0.04 0.13 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 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 0.50 2.01 -4.40 1.61 1.85 -1.26 -4.94 116.66 112.03 1whj n ARG 72 Ca 0.00 -3.12 -0.22 0.00 -1.00 0.00 0.00 57.85 53.51 1whj n ARG 72 Cb 0.00 -1.97 -0.16 0.00 -1.05 0.00 0.00 32.46 29.28 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 -3.28 0.84 -0.10 8.89 1.01 -0.91 -5.14 120.40 121.72 1whj s VAL 73 Ca 0.50 -0.33 -0.00 0.00 0.00 0.00 0.00 61.98 62.15 1whj s VAL 73 Cb 0.44 -0.79 -0.03 0.00 0.00 0.00 0.00 36.38 36.00 1whj s VAL 73 CO 0.04 0.28 -0.07 -1.58 0.00 0.00 0.00 175.10 173.77 1whj s GLN 74 N 0.64 3.08 0.06 2.72 2.00 -1.26 -0.73 119.66 126.17 1whj s GLN 74 Ca -0.11 -0.57 0.00 0.00 -2.00 0.00 0.00 55.36 52.68 1whj s GLN 74 Cb -0.14 -2.67 0.00 0.00 0.80 0.00 0.00 33.01 31.00 1whj s GLN 74 CO 0.02 0.49 0.00 0.66 -0.50 0.00 0.00 175.29 175.95 1whj n TYR 75 N 2.76 -0.05 -4.09 1.67 4.02 -0.66 -5.01 117.16 115.79 1whj n TYR 75 Ca -0.18 0.01 -0.15 0.00 -0.01 0.00 0.00 57.90 57.57 1whj n TYR 75 Cb 0.53 0.02 -0.04 0.00 -0.02 0.00 0.00 39.34 39.83 1whj n TYR 75 CO 0.00 0.00 0.00 1.97 -1.01 0.00 0.00 176.86 177.82 1whj n PHE 76 N -3.28 -1.21 -5.06 -0.72 -1.74 -0.59 -4.94 117.46 99.92 1whj n PHE 76 Ca 0.00 -2.30 -0.32 0.00 -0.56 0.00 0.00 57.45 54.27 1whj n PHE 76 Cb 0.21 0.45 -0.17 0.00 1.52 0.00 0.00 39.48 41.49 1whj n PHE 76 CO 0.00 0.00 0.00 0.15 -0.56 0.00 0.00 176.76 176.35 1whj s LYS 77 N -2.88 3.08 0.18 3.97 -0.14 -1.26 -4.19 119.74 118.50 1whj s LYS 77 Ca 0.30 -0.85 -0.04 0.00 -1.36 0.00 0.00 55.97 54.01 1whj s LYS 77 Cb -0.00 -2.36 0.02 0.00 -1.68 0.00 0.00 37.83 33.80 1whj s LYS 77 CO 0.21 0.14 0.31 0.00 -0.76 0.00 0.00 175.35 175.26 1whj s ALA 79 N -1.80 3.14 0.30 0.00 0.00 -1.26 -4.79 121.76 117.34 1whj s ALA 79 Ca 0.10 -0.36 -0.29 0.00 0.00 0.00 0.00 51.96 51.41 1whj s ALA 79 Cb -0.01 -2.88 -0.10 0.00 0.00 0.00 0.00 23.12 20.13 1whj s ALA 79 CO 0.08 -0.78 1.24 -1.25 0.00 0.00 0.00 175.76 175.04 1whj s PRO 80 N -5.12 4.45 -1.33 0.00 0.04 -1.26 -3.20 135.00 128.58 1whj s PRO 80 Ca 0.54 2.06 -0.08 0.00 0.04 0.00 0.00 61.00 63.56 1whj s PRO 80 Cb -0.11 -3.12 0.01 0.00 0.04 0.00 0.00 34.50 31.32 1whj s PRO 80 CO 0.50 -0.06 1.09 1.63 0.04 0.00 0.00 177.00 180.19 1whj n LYS 81 N 1.14 -7.41 0.00 4.56 4.76 -1.16 -4.85 118.16 115.20 1whj n LYS 81 Ca 0.00 0.81 0.00 0.00 -2.87 0.00 0.00 58.31 56.25 1whj n LYS 81 Cb 0.43 -5.76 0.00 0.00 -1.84 0.00 0.00 35.03 27.86 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 -4.88 0.00 -2.42 2.13 4.01 -1.18 -2.15 117.16 112.67 1whj n TYR 82 Ca -0.00 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.38 1whj n TYR 82 Cb 0.56 0.24 -0.02 0.00 -0.31 0.00 0.00 39.34 39.81 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 -4.41 2.65 0.08 2.72 0.00 -1.00 -3.04 107.32 104.33 1whj s GLY 83 Ca 0.00 0.75 -0.24 0.00 0.00 0.00 0.00 44.72 45.22 1whj s GLY 83 CO 0.00 1.13 0.59 -1.50 0.00 0.00 0.00 173.10 173.32 1whj s ILE 84 N -1.76 0.01 0.07 0.90 2.07 -0.76 -1.54 121.20 120.20 1whj s ILE 84 Ca 0.65 -0.09 0.08 0.00 -1.41 0.00 0.00 60.65 59.88 1whj s ILE 84 Cb -0.22 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.33 1whj s ILE 84 CO 0.26 -0.05 -0.17 -0.36 -1.91 0.00 0.00 174.94 172.72 1whj s PHE 85 N -2.86 2.59 0.09 3.50 0.40 -1.26 -1.44 117.98 119.00 1whj s PHE 85 Ca -0.03 -0.24 -0.18 0.00 -0.60 0.00 0.00 56.93 55.88 1whj s PHE 85 Cb -0.01 -1.42 0.04 0.00 0.51 0.00 0.00 43.02 42.14 1whj s PHE 85 CO -0.05 0.33 0.44 0.00 0.70 0.00 0.00 175.22 176.63 1whj s ALA 86 N -1.04 -1.06 -0.05 5.36 0.00 -1.10 -4.95 121.76 118.92 1whj s ALA 86 Ca 0.17 0.21 -0.30 0.00 0.00 0.00 0.00 51.96 52.04 1whj s ALA 86 Cb -0.11 0.53 -0.08 0.00 0.00 0.00 0.00 23.12 23.46 1whj s ALA 86 CO 0.08 -0.56 2.04 -2.30 0.00 0.00 0.00 175.76 175.02 1whj n PRO 87 N 0.13 2.53 -0.26 0.00 -0.02 -1.26 -2.02 135.00 134.10 1whj n PRO 87 Ca -0.17 0.87 0.07 0.00 -2.02 0.00 0.00 63.50 62.25 1whj n PRO 87 Cb 0.62 -3.04 0.20 0.00 -0.02 0.00 0.00 33.50 31.26 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 11.79 0.08 -2.27 2.45 5.85 -1.81 1.52 115.31 132.93 1whj h LEU 88 Ca -0.47 0.15 0.04 0.00 0.84 0.00 0.00 57.88 58.44 1whj h LEU 88 Cb 1.24 0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.45 1whj h LEU 88 CO 0.95 -0.02 0.21 -1.28 -0.34 0.00 0.00 178.44 177.95 1whj h SER 89 N 0.30 0.00 0.34 1.25 0.87 -1.89 0.72 113.55 115.14 1whj h SER 89 Ca 0.44 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.00 1whj h SER 89 Cb 0.76 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.72 1whj h SER 89 CO -0.51 0.00 -0.68 0.29 -0.53 0.00 0.00 176.83 175.40 1whj n LYS 90 N -3.63 0.01 -4.13 2.24 5.02 0.50 -4.86 118.16 113.31 1whj n LYS 90 Ca 0.01 0.00 -0.34 0.00 -2.02 0.00 0.00 58.31 55.96 1whj n LYS 90 Cb 0.32 -1.51 -0.10 0.00 -0.02 0.00 0.00 35.03 33.72 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 -3.01 4.57 0.43 -0.18 1.01 0.25 -0.52 121.20 123.75 1whj s ILE 91 Ca 0.10 -0.12 0.04 0.00 0.00 0.00 0.00 60.65 60.67 1whj s ILE 91 Cb 0.17 -3.03 -0.02 0.00 0.01 0.00 0.00 42.46 39.59 1whj s ILE 91 CO 0.76 0.50 0.14 -0.94 0.00 0.00 0.00 174.94 175.39 1whj s SER 92 N 0.12 2.96 0.58 3.58 1.04 -0.90 -4.86 113.70 116.21 1whj s SER 92 Ca 0.04 -1.73 -0.16 0.00 0.48 0.00 0.00 55.95 54.58 1whj s SER 92 Cb -0.13 0.60 -0.05 0.00 0.10 0.00 0.00 66.02 66.54 1whj s SER 92 CO 0.01 -0.98 1.04 -0.75 0.98 0.00 0.00 173.24 173.54 1whj s LYS 93 N -3.67 3.48 0.47 4.02 2.20 -1.26 -0.61 119.74 124.37 1whj s LYS 93 Ca 0.21 1.11 -0.19 0.00 -0.36 0.00 0.00 55.97 56.74 1whj s LYS 93 Cb 0.01 -2.06 -0.09 0.00 -1.51 0.00 0.00 37.83 34.18 1whj s LYS 93 CO 0.14 -0.67 0.98 -1.17 -0.36 0.00 0.00 175.35 174.27 1whj s LEU 94 N -4.45 3.81 -0.11 5.43 2.96 -0.83 -4.64 118.68 120.85 1whj s LEU 94 Ca 0.62 1.71 -0.05 0.00 -0.22 0.00 0.00 54.13 56.19 1whj s LEU 94 Cb -0.14 -4.53 0.05 0.00 0.50 0.00 0.00 46.19 42.06 1whj s LEU 94 CO 0.37 -0.55 0.23 -0.54 -1.32 0.00 0.00 176.35 174.54 1whj s LYS 95 N -3.49 0.17 0.38 1.98 -0.14 -1.26 -5.06 119.74 112.32 1whj s LYS 95 Ca 0.62 0.58 0.00 0.00 -1.36 0.00 0.00 55.97 55.81 1whj s LYS 95 Cb -0.11 -0.12 0.00 0.00 -1.68 0.00 0.00 37.83 35.92 1whj s LYS 95 CO 0.21 -0.21 0.00 -0.25 -0.76 0.00 0.00 175.35 174.34 1whj n ASP 96 N 4.61 -8.05 0.08 2.83 8.00 -1.26 -4.91 116.55 117.85 1whj n ASP 96 Ca -0.19 1.12 -0.04 0.00 0.71 0.00 0.00 54.79 56.39 1whj n ASP 96 Cb 0.52 -4.10 -0.02 0.00 -0.02 0.00 0.00 41.12 37.50 1whj n ASP 96 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 1whj h SER 97 N 2.10 -0.19 0.00 -2.24 0.02 -2.07 -3.50 113.55 107.67 1whj h SER 97 Ca 0.00 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.96 1whj h SER 97 Cb 0.00 0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.59 1whj h SER 97 CO 0.00 -0.08 0.00 0.61 -1.14 0.00 0.00 176.83 176.22 1whj n GLY 98 N 0.15 1.07 2.83 -3.77 0.00 -1.26 -5.11 105.19 99.10 1whj n GLY 98 Ca -0.03 -0.74 -0.16 0.00 0.00 0.00 0.00 46.02 45.09 1whj n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whj n PRO 99 N 0.32 -1.70 -1.84 1.61 -0.02 -1.26 -4.95 135.00 127.16 1whj n PRO 99 Ca 0.00 -0.76 -0.15 0.00 -2.02 0.00 0.00 63.50 60.58 1whj n PRO 99 Cb 0.00 -1.42 0.06 0.00 -0.02 0.00 0.00 33.50 32.12 1whj n PRO 99 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whj n SER 100 N -1.82 3.81 -4.21 2.55 7.64 -1.26 -4.97 113.62 115.36 1whj n SER 100 Ca 0.07 -3.51 -0.41 0.00 1.01 0.00 0.00 58.87 56.02 1whj n SER 100 Cb 0.31 -0.39 -0.07 0.00 -1.01 0.00 0.00 64.21 63.05 1whj n SER 100 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whj s SER 101 N -3.51 5.90 0.00 6.43 0.15 -1.26 -5.39 113.70 116.02 1whj s SER 101 Ca 0.45 -2.49 0.00 0.00 0.70 0.00 0.00 55.95 54.61 1whj s SER 101 Cb 0.39 -2.03 0.00 0.00 -1.71 0.00 0.00 66.02 62.68 1whj s SER 101 CO 0.00 -0.55 0.00 0.61 1.20 0.00 0.00 173.24 174.51