#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 5.15 0.13 1.61 1.04 -1.26 -5.08 113.70 115.29 1whj s SER 2 Ca 0.00 -0.79 0.00 0.00 0.48 0.00 0.00 55.95 55.64 1whj s SER 2 Cb 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 66.02 66.05 1whj s SER 2 CO 0.00 -1.04 0.00 -1.20 0.98 0.00 0.00 173.24 171.98 1whj n SER 3 N -1.94 0.32 0.00 7.02 7.64 -1.26 -5.00 113.62 120.39 1whj n SER 3 Ca 0.09 0.21 0.00 0.00 1.01 0.00 0.00 58.87 60.17 1whj n SER 3 Cb 0.61 0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.84 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 2.53 1.62 0.06 0.23 0.00 -1.26 -3.96 105.19 104.42 1whj n GLY 4 Ca 0.00 -0.69 -0.06 0.00 0.00 0.00 0.00 46.02 45.27 1whj n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whj n SER 5 N 5.58 2.27 -4.07 1.61 7.64 -1.26 -5.01 113.62 120.38 1whj n SER 5 Ca 0.00 -0.01 -0.18 0.00 1.01 0.00 0.00 58.87 59.69 1whj n SER 5 Cb 0.00 0.63 -0.14 0.00 -1.01 0.00 0.00 64.21 63.69 1whj n SER 5 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whj s SER 6 N -4.57 1.22 0.20 6.43 0.01 -1.25 -5.16 113.70 110.57 1whj s SER 6 Ca -0.08 -0.34 0.04 0.00 1.31 0.00 0.00 55.95 56.88 1whj s SER 6 Cb 0.04 -0.08 -0.03 0.00 0.21 0.00 0.00 66.02 66.15 1whj s SER 6 CO 0.45 0.02 0.32 -0.83 0.41 0.00 0.00 173.24 173.61 1whj s GLY 7 N -0.79 1.45 -0.39 3.44 0.00 -1.26 -4.88 107.32 104.89 1whj s GLY 7 Ca 0.00 -1.14 -0.28 0.00 0.00 0.00 0.00 44.72 43.30 1whj s GLY 7 CO 0.00 -1.15 1.07 -2.27 0.00 0.00 0.00 173.10 170.75 1whj s LEU 8 N -3.62 3.83 0.00 0.66 2.96 -1.26 -5.03 118.68 116.22 1whj s LEU 8 Ca 0.34 0.74 -0.04 0.00 -0.22 0.00 0.00 54.13 54.95 1whj s LEU 8 Cb -0.10 -3.49 0.06 0.00 0.50 0.00 0.00 46.19 43.16 1whj s LEU 8 CO 0.29 -1.02 0.13 -2.65 -1.32 0.00 0.00 176.35 171.78 1whj n PRO 9 N 7.23 -1.34 -3.60 0.98 -0.02 -1.26 -5.07 135.00 131.93 1whj n PRO 9 Ca 0.11 -0.23 -0.02 0.00 -2.02 0.00 0.00 63.50 61.35 1whj n PRO 9 Cb 0.48 -0.36 -0.06 0.00 -0.02 0.00 0.00 33.50 33.54 1whj n PRO 9 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1whj s ASN 10 N -1.89 -0.57 0.15 2.55 3.84 -1.26 -5.17 114.94 112.58 1whj s ASN 10 Ca 0.10 0.88 0.10 0.00 0.21 0.00 0.00 52.86 54.16 1whj s ASN 10 Cb -0.02 1.34 -0.04 0.00 -0.55 0.00 0.00 41.25 41.98 1whj s ASN 10 CO 0.09 -0.14 -0.22 -0.44 -2.79 0.00 0.00 177.10 173.60 1whj s SER 11 N 1.63 3.61 -0.27 -4.21 0.01 -1.26 -5.12 113.70 108.08 1whj s SER 11 Ca -0.08 -0.72 -0.02 0.00 1.31 0.00 0.00 55.95 56.45 1whj s SER 11 Cb -0.04 -0.37 0.16 0.00 0.21 0.00 0.00 66.02 65.97 1whj s SER 11 CO -0.16 0.15 0.48 -0.62 0.41 0.00 0.00 173.24 173.50 1whj s ASP 12 N -2.35 -0.50 0.00 2.44 2.15 -1.26 -5.02 116.67 112.13 1whj s ASP 12 Ca 0.18 0.53 0.00 0.00 0.43 0.00 0.00 52.55 53.69 1whj s ASP 12 Cb -0.09 1.59 0.00 0.00 -0.30 0.00 0.00 42.92 44.12 1whj s ASP 12 CO 0.09 -0.28 0.00 1.41 -0.17 0.00 0.00 175.17 176.22 1whj n HIS 13 N 5.39 0.00 -3.76 -5.34 8.25 -1.26 -5.07 115.22 113.43 1whj n HIS 13 Ca -0.02 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.24 1whj n HIS 13 Cb 0.51 0.22 -0.17 0.00 1.12 0.00 0.00 29.99 31.66 1whj n HIS 13 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1whj s THR 14 N -1.87 0.10 -0.15 1.59 -4.23 -1.26 -5.02 115.64 104.81 1whj s THR 14 Ca 0.00 0.25 0.19 0.00 -1.18 0.00 0.00 61.69 60.96 1whj s THR 14 Cb 0.00 -0.29 0.45 0.00 1.34 0.00 0.00 72.50 74.00 1whj s THR 14 CO 0.00 0.19 1.17 0.41 -0.54 0.00 0.00 174.62 175.85 1whj n THR 15 N 4.95 1.14 -0.94 3.99 -1.04 -1.26 -4.81 114.28 116.30 1whj n THR 15 Ca -0.11 -2.38 -0.13 0.00 -2.04 0.00 0.00 64.05 59.39 1whj n THR 15 Cb 0.50 0.50 0.23 0.00 -1.82 0.00 0.00 70.33 69.74 1whj n THR 15 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 1whj n SER 16 N -0.29 4.22 -1.17 8.00 3.41 -1.26 -4.10 113.62 122.44 1whj n SER 16 Ca 0.14 -3.28 -0.01 0.00 -0.26 0.00 0.00 58.87 55.46 1whj n SER 16 Cb 0.94 -0.77 -0.02 0.00 -0.26 0.00 0.00 64.21 64.10 1whj n SER 16 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1whj n ARG 17 N -0.50 0.00 0.00 4.33 1.74 -1.26 -4.93 116.66 116.04 1whj n ARG 17 Ca 0.45 -1.40 0.00 0.00 -0.77 0.00 0.00 57.85 56.14 1whj n ARG 17 Cb 1.43 0.20 0.00 0.00 -1.02 0.00 0.00 32.46 33.07 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 0.22 2.52 -0.35 7.54 0.00 -1.26 -4.77 120.51 124.41 1whj n ALA 18 Ca -0.10 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.37 1whj n ALA 18 Cb 0.89 0.00 0.17 0.00 0.00 0.00 0.00 19.45 20.51 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 1.05 -0.22 0.00 2.86 -1.92 0.48 114.93 117.18 1whj h MET 19 Ca 0.00 -0.06 -0.09 0.00 -2.06 0.00 0.00 59.70 57.49 1whj h MET 19 Cb 0.00 -0.24 -0.01 0.00 0.06 0.00 0.00 31.60 31.41 1whj h MET 19 CO 0.00 0.70 -0.23 -0.07 1.06 0.00 0.00 176.91 178.36 1whj h LEU 20 N 1.09 0.41 0.17 1.22 3.38 -1.89 0.49 115.31 120.17 1whj h LEU 20 Ca 0.42 -0.13 -0.31 0.00 0.09 0.00 0.00 57.88 57.95 1whj h LEU 20 Cb 0.20 -0.11 0.03 0.00 0.09 0.00 0.00 40.66 40.88 1whj h LEU 20 CO -0.18 0.65 -1.33 0.74 0.09 0.00 0.00 178.44 178.41 1whj h THR 21 N 0.37 1.28 0.01 0.22 2.02 -1.51 -2.18 112.91 113.12 1whj h THR 21 Ca 0.06 -2.54 -0.00 0.00 0.77 0.00 0.00 66.41 64.70 1whj h THR 21 Cb 0.62 2.82 0.00 0.00 -1.74 0.00 0.00 68.15 69.85 1whj h THR 21 CO 0.04 0.77 -0.00 -1.28 0.37 0.00 0.00 175.52 175.42 1whj h SER 22 N 0.23 -0.01 -0.47 4.18 0.87 0.01 -3.27 113.55 115.08 1whj h SER 22 Ca -0.21 -0.70 -0.02 0.00 -1.23 0.00 0.00 61.79 59.63 1whj h SER 22 Cb 2.01 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 63.94 1whj h SER 22 CO 0.25 0.70 0.25 -0.07 -0.53 0.00 0.00 176.83 177.44 1whj h LEU 23 N -0.73 0.63 0.00 2.23 3.38 -0.17 -3.47 115.31 117.19 1whj h LEU 23 Ca -0.00 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1whj h LEU 23 Cb 0.71 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1whj h LEU 23 CO 0.00 0.53 0.00 0.61 0.09 0.00 0.00 178.44 179.67 1whj n GLY 24 N -1.24 1.14 3.26 0.83 0.00 -0.89 -4.94 105.19 103.36 1whj n GLY 24 Ca 0.04 -0.44 -0.17 0.00 0.00 0.00 0.00 46.02 45.46 1whj n GLY 24 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1whj n LEU 25 N 0.00 0.00 -3.56 0.99 4.77 -0.87 -4.99 117.00 113.34 1whj n LEU 25 Ca 0.00 -2.05 -0.14 0.00 -0.03 0.00 0.00 56.01 53.79 1whj n LEU 25 Cb 0.19 -0.38 -0.06 0.00 -2.33 0.00 0.00 43.42 40.85 1whj n LEU 25 CO 0.00 -0.71 0.61 -0.75 -1.33 0.00 0.00 177.39 175.21 1whj s LYS 26 N -4.26 0.79 -0.54 3.23 2.20 -1.26 -4.76 119.74 115.14 1whj s LYS 26 Ca 0.51 0.28 -0.27 0.00 -0.36 0.00 0.00 55.97 56.14 1whj s LYS 26 Cb -0.04 0.38 -0.03 0.00 -1.51 0.00 0.00 37.83 36.63 1whj s LYS 26 CO 0.33 -0.23 1.96 -0.51 -0.36 0.00 0.00 175.35 176.54 1whj s LEU 27 N -0.94 3.34 0.00 5.43 1.43 -1.26 -2.23 118.68 124.45 1whj s LEU 27 Ca -0.05 0.63 0.00 0.00 -1.03 0.00 0.00 54.13 53.68 1whj s LEU 27 Cb -0.01 -2.68 0.00 0.00 0.03 0.00 0.00 46.19 43.54 1whj s LEU 27 CO 0.04 -2.38 0.00 0.61 0.23 0.00 0.00 176.35 174.86 1whj n GLY 28 N 5.72 1.24 3.46 -3.19 0.00 -1.13 -5.07 105.19 106.22 1whj n GLY 28 Ca 0.24 -0.09 -0.30 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.44 0.11 -0.18 1.61 1.01 -0.95 -4.77 116.67 113.06 1whj s ASP 29 Ca 0.00 0.85 -0.15 0.00 0.71 0.00 0.00 52.55 53.96 1whj s ASP 29 Cb 0.00 -1.23 -0.04 0.00 1.01 0.00 0.00 42.92 42.66 1whj s ASP 29 CO 0.00 -4.65 0.37 -0.13 0.21 0.00 0.00 175.17 170.97 1whj s ARG 30 N -5.13 4.23 0.42 8.23 1.81 -1.26 -3.29 118.95 123.96 1whj s ARG 30 Ca 0.69 0.19 0.06 0.00 -1.72 0.00 0.00 55.73 54.96 1whj s ARG 30 Cb -0.13 -3.48 -0.07 0.00 -0.45 0.00 0.00 34.95 30.82 1whj s ARG 30 CO 0.58 0.09 0.05 0.14 -0.68 0.00 0.00 175.30 175.48 1whj s VAL 31 N 0.91 1.97 -0.06 3.52 -7.23 -0.21 -1.52 120.40 117.77 1whj s VAL 31 Ca 0.19 -1.93 -0.03 0.00 -1.81 0.00 0.00 61.98 58.40 1whj s VAL 31 Cb -0.14 -2.90 0.04 0.00 0.56 0.00 0.00 36.38 33.94 1whj s VAL 31 CO 0.07 0.00 0.11 0.54 -0.31 0.00 0.00 175.10 175.51 1whj s VAL 32 N -2.71 -0.17 -0.37 1.32 0.11 0.28 -1.33 120.40 117.53 1whj s VAL 32 Ca 0.33 0.35 -0.29 0.00 -2.93 0.00 0.00 61.98 59.45 1whj s VAL 32 Cb 0.08 -0.22 -0.00 0.00 -1.53 0.00 0.00 36.38 34.70 1whj s VAL 32 CO 0.17 0.15 1.51 -0.63 -3.33 0.00 0.00 175.10 172.98 1whj s ILE 33 N 2.05 3.80 -1.81 7.04 1.01 0.18 -2.05 121.20 131.42 1whj s ILE 33 Ca 0.02 0.83 0.00 0.00 0.00 0.00 0.00 60.65 61.49 1whj s ILE 33 Cb -0.12 -4.03 0.00 0.00 0.01 0.00 0.00 42.46 38.32 1whj s ILE 33 CO -0.05 -0.62 0.00 0.00 0.00 0.00 0.00 174.94 174.27 1whj n ALA 34 N 9.06 -0.57 -2.19 9.38 0.00 -0.25 -1.56 120.51 134.39 1whj n ALA 34 Ca 0.18 0.20 -0.17 0.00 0.00 0.00 0.00 53.44 53.65 1whj n ALA 34 Cb 0.47 -2.11 -0.02 0.00 0.00 0.00 0.00 19.45 17.79 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 -0.86 0.03 1.29 0.00 0.00 -1.17 -4.77 105.19 99.71 1whj n GLY 35 Ca -0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.72 0.00 -3.44 1.61 1.13 -0.60 -5.03 117.38 108.32 1whj n GLN 36 Ca -0.20 0.00 -0.38 0.00 -1.94 0.00 0.00 57.00 54.48 1whj n GLN 36 Cb 0.63 -0.36 -0.09 0.00 0.11 0.00 0.00 30.24 30.53 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 -2.00 4.07 0.01 -1.09 1.02 -0.97 -4.92 119.74 115.86 1whj s LYS 37 Ca 0.00 0.03 -0.22 0.00 0.02 0.00 0.00 55.97 55.80 1whj s LYS 37 Cb 0.00 -3.60 -0.05 0.00 -0.52 0.00 0.00 37.83 33.66 1whj s LYS 37 CO 0.00 -0.15 0.66 0.08 -0.92 0.00 0.00 175.35 175.03 1whj s VAL 38 N 1.67 4.86 0.30 3.17 1.01 -1.26 0.50 120.40 130.64 1whj s VAL 38 Ca 0.15 1.40 -0.17 0.00 0.00 0.00 0.00 61.98 63.35 1whj s VAL 38 Cb -0.15 -4.01 0.02 0.00 0.00 0.00 0.00 36.38 32.25 1whj s VAL 38 CO 0.09 0.38 0.67 -0.83 0.00 0.00 0.00 175.10 175.41 1whj s GLY 39 N -0.04 0.22 -0.26 4.51 0.00 -0.44 -4.20 107.32 107.10 1whj s GLY 39 Ca 0.34 -0.59 -0.09 0.00 0.00 0.00 0.00 44.72 44.38 1whj s GLY 39 CO 0.19 -0.29 0.13 -1.59 0.00 0.00 0.00 173.10 171.54 1whj s THR 40 N -3.54 4.83 -0.15 0.90 2.01 0.13 -1.04 115.64 118.77 1whj s THR 40 Ca 0.15 0.01 -0.29 0.00 0.31 0.00 0.00 61.69 61.87 1whj s THR 40 Cb -0.04 -3.28 -0.05 0.00 0.01 0.00 0.00 72.50 69.14 1whj s THR 40 CO 0.09 0.30 1.81 -0.22 -0.69 0.00 0.00 174.62 175.91 1whj s LEU 41 N 1.65 3.95 -0.09 4.42 2.96 -1.21 -1.58 118.68 128.78 1whj s LEU 41 Ca 0.07 1.94 0.02 0.00 -0.22 0.00 0.00 54.13 55.94 1whj s LEU 41 Cb -0.15 -3.53 -0.07 0.00 0.50 0.00 0.00 46.19 42.94 1whj s LEU 41 CO 0.07 -1.33 -0.07 0.54 -1.32 0.00 0.00 176.35 174.25 1whj n ARG 42 N 7.81 0.72 -4.23 1.98 5.12 0.11 -2.82 116.66 125.36 1whj n ARG 42 Ca 0.21 0.05 -0.15 0.00 -1.93 0.00 0.00 57.85 56.02 1whj n ARG 42 Cb 0.44 -1.20 -0.11 0.00 -1.16 0.00 0.00 32.46 30.44 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 -2.20 1.26 -0.20 -1.55 2.19 0.45 -4.94 117.98 112.99 1whj s PHE 43 Ca -0.12 -0.67 -0.13 0.00 0.33 0.00 0.00 56.93 56.35 1whj s PHE 43 Cb 0.03 -0.66 0.06 0.00 -1.31 0.00 0.00 43.02 41.15 1whj s PHE 43 CO 0.25 0.09 0.50 0.00 1.83 0.00 0.00 175.22 177.88 1whj n GLY 45 N 4.00 0.08 3.50 0.00 0.00 -0.14 -4.98 105.19 107.63 1whj n GLY 45 Ca -0.21 -0.72 -0.28 0.00 0.00 0.00 0.00 46.02 44.81 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 -1.47 2.84 0.48 2.61 -4.23 -1.26 0.10 115.64 114.71 1whj s THR 46 Ca 0.00 -1.64 0.04 0.00 -1.18 0.00 0.00 61.69 58.91 1whj s THR 46 Cb 0.00 -2.34 0.04 0.00 1.34 0.00 0.00 72.50 71.54 1whj s THR 46 CO 0.00 0.00 0.36 0.35 -0.54 0.00 0.00 174.62 174.79 1whj n THR 47 N 0.50 0.00 -0.07 3.99 -2.24 -1.25 -4.91 114.28 110.30 1whj n THR 47 Ca -0.14 -1.90 -0.07 0.00 -2.27 0.00 0.00 64.05 59.67 1whj n THR 47 Cb 0.54 -0.08 -0.10 0.00 -2.10 0.00 0.00 70.33 68.59 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 -1.62 1.68 0.10 -0.78 -0.58 -1.26 -4.52 120.64 113.66 1whj n GLU 48 Ca -0.02 0.01 -0.04 0.00 -0.42 0.00 0.00 57.16 56.69 1whj n GLU 48 Cb 0.54 -1.32 0.12 0.00 -0.57 0.00 0.00 31.44 30.22 1whj n GLU 48 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1whj h PHE 49 N 0.00 0.19 -3.41 -0.32 -5.15 -1.97 -3.43 116.94 102.84 1whj h PHE 49 Ca -0.35 -0.08 -0.37 0.00 -0.20 0.00 0.00 57.97 56.98 1whj h PHE 49 Cb 1.74 -0.03 -0.36 0.00 0.22 0.00 0.00 35.95 37.52 1whj h PHE 49 CO 0.00 0.74 -0.75 0.00 -2.00 0.00 0.00 178.31 176.30 1whj s ALA 50 N -3.64 0.38 0.53 12.09 0.00 -1.26 -5.14 121.76 124.72 1whj s ALA 50 Ca -0.03 0.11 -0.19 0.00 0.00 0.00 0.00 51.96 51.85 1whj s ALA 50 Cb 0.12 -0.46 -0.06 0.00 0.00 0.00 0.00 23.12 22.71 1whj s ALA 50 CO 0.79 -0.23 1.07 0.45 0.00 0.00 0.00 175.76 177.84 1whj s SER 51 N 1.43 5.98 0.00 0.00 0.15 -1.26 -3.97 113.70 116.03 1whj s SER 51 Ca -0.04 1.99 0.00 0.00 0.70 0.00 0.00 55.95 58.60 1whj s SER 51 Cb -0.13 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 1whj s SER 51 CO -0.03 -1.03 0.00 0.61 1.20 0.00 0.00 173.24 173.99 1whj n GLY 52 N -0.27 -0.47 3.60 9.45 0.00 -1.26 -4.97 105.19 111.27 1whj n GLY 52 Ca 0.10 -2.25 -0.43 0.00 0.00 0.00 0.00 46.02 43.44 1whj n GLY 52 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1whj s GLN 53 N -0.50 3.82 0.47 1.61 1.11 -1.26 -4.24 119.66 120.67 1whj s GLN 53 Ca 0.00 0.54 0.02 0.00 0.01 0.00 0.00 55.36 55.93 1whj s GLN 53 Cb 0.00 -3.81 -0.01 0.00 -1.01 0.00 0.00 33.01 28.18 1whj s GLN 53 CO 0.00 -0.96 0.09 0.91 0.01 0.00 0.00 175.29 175.34 1whj n TRP 54 N 6.79 0.60 -3.60 0.91 7.02 0.28 -0.87 117.44 128.56 1whj n TRP 54 Ca 0.07 -2.68 -0.15 0.00 -1.02 0.00 0.00 57.50 53.72 1whj n TRP 54 Cb 0.48 -0.15 -0.07 0.00 -2.42 0.00 0.00 31.31 29.15 1whj n TRP 54 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1whj s ALA 55 N -3.05 -1.71 -0.36 6.99 0.00 -0.39 -0.97 121.76 122.27 1whj s ALA 55 Ca 0.13 1.72 -0.16 0.00 0.00 0.00 0.00 51.96 53.64 1whj s ALA 55 Cb 0.01 -0.75 -0.00 0.00 0.00 0.00 0.00 23.12 22.37 1whj s ALA 55 CO 0.09 -0.34 0.41 0.20 0.00 0.00 0.00 175.76 176.12 1whj s GLY 56 N -0.16 1.88 -0.02 0.00 0.00 -0.01 -2.68 107.32 106.34 1whj s GLY 56 Ca -0.04 -1.24 0.06 0.00 0.00 0.00 0.00 44.72 43.49 1whj s GLY 56 CO 0.04 1.10 -0.18 -0.42 0.00 0.00 0.00 173.10 173.63 1whj s ILE 57 N 2.13 1.46 -0.21 0.90 1.01 -0.80 -0.41 121.20 125.27 1whj s ILE 57 Ca 0.13 -0.78 -0.10 0.00 0.00 0.00 0.00 60.65 59.90 1whj s ILE 57 Cb -0.16 -1.21 -0.05 0.00 0.01 0.00 0.00 42.46 41.04 1whj s ILE 57 CO 0.13 0.41 0.14 -0.70 0.00 0.00 0.00 174.94 174.92 1whj s GLU 58 N -0.37 4.16 0.28 2.79 2.12 -0.62 -1.68 118.70 125.38 1whj s GLU 58 Ca 0.06 -0.23 -0.26 0.00 0.36 0.00 0.00 54.97 54.89 1whj s GLU 58 Cb -0.08 -3.45 -0.09 0.00 0.26 0.00 0.00 34.13 30.77 1whj s GLU 58 CO -0.00 0.24 0.91 -0.51 -0.54 0.00 0.00 175.26 175.36 1whj s LEU 59 N 0.54 4.44 0.33 2.70 1.43 -0.90 -0.70 118.68 126.52 1whj s LEU 59 Ca 0.08 1.82 0.09 0.00 -1.03 0.00 0.00 54.13 55.09 1whj s LEU 59 Cb -0.12 -3.82 0.56 0.00 0.03 0.00 0.00 46.19 42.84 1whj s LEU 59 CO -0.00 0.02 1.75 -0.78 0.23 0.00 0.00 176.35 177.57 1whj h ASP 60 N 3.53 0.12 -3.16 2.29 3.58 -1.90 -3.45 116.42 117.44 1whj h ASP 60 Ca -0.46 -0.05 -0.62 0.00 0.42 0.00 0.00 57.03 56.32 1whj h ASP 60 Cb 1.19 -0.03 -0.18 0.00 1.72 0.00 0.00 39.33 42.03 1whj h ASP 60 CO 0.66 0.52 -0.81 -1.61 -2.88 0.00 0.00 179.24 175.12 1whj s GLU 61 N -4.13 1.48 -0.79 0.28 2.02 -1.26 -5.04 118.70 111.25 1whj s GLU 61 Ca -0.04 -1.53 -0.23 0.00 0.02 0.00 0.00 54.97 53.20 1whj s GLU 61 Cb 0.14 -1.71 -0.18 0.00 0.10 0.00 0.00 34.13 32.48 1whj s GLU 61 CO 0.75 0.36 2.40 -2.30 0.02 0.00 0.00 175.26 176.49 1whj n PRO 62 N 0.17 0.49 -1.11 0.39 -0.02 -1.26 -4.51 135.00 129.14 1whj n PRO 62 Ca -0.12 -0.36 -0.04 0.00 -2.02 0.00 0.00 63.50 60.96 1whj n PRO 62 Cb 0.57 -2.80 -0.05 0.00 -0.02 0.00 0.00 33.50 31.20 1whj n PRO 62 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1whj n GLU 63 N 8.12 0.00 -4.44 -0.52 -0.58 -1.22 -5.02 120.64 116.97 1whj n GLU 63 Ca 0.51 -1.23 -0.24 0.00 -0.42 0.00 0.00 57.16 55.78 1whj n GLU 63 Cb 0.35 0.36 -0.11 0.00 -0.57 0.00 0.00 31.44 31.48 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 -1.23 1.79 -0.29 0.62 0.00 -1.23 -4.94 107.32 102.04 1whj s GLY 64 Ca 0.08 -1.78 0.09 0.00 0.00 0.00 0.00 44.72 43.11 1whj s GLY 64 CO -0.04 -1.86 1.46 0.28 0.00 0.00 0.00 173.10 172.94 1whj n LYS 65 N -0.32 1.81 -3.71 2.90 5.02 -1.14 -3.99 118.16 118.72 1whj n LYS 65 Ca -0.08 -3.21 -0.10 0.00 -2.02 0.00 0.00 58.31 52.91 1whj n LYS 65 Cb 0.59 -1.81 -0.04 0.00 -0.02 0.00 0.00 35.03 33.75 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 -2.58 -0.23 -0.32 4.39 0.01 -0.68 -4.98 114.94 110.55 1whj s ASN 66 Ca 0.44 -0.44 0.07 0.00 -0.71 0.00 0.00 52.86 52.23 1whj s ASN 66 Cb 0.41 0.52 0.48 0.00 0.41 0.00 0.00 41.25 43.07 1whj s ASN 66 CO -0.01 -0.95 1.42 -0.46 -1.51 0.00 0.00 177.10 175.59 1whj n ASN 67 N -0.28 3.48 0.00 -1.22 0.23 -1.26 -1.59 115.26 114.62 1whj n ASN 67 Ca -0.12 -3.80 0.00 0.00 -0.53 0.00 0.00 54.58 50.12 1whj n ASN 67 Cb 0.63 -0.58 0.00 0.00 -2.08 0.00 0.00 39.78 37.75 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 -1.00 2.92 3.10 4.83 0.00 -1.26 -4.21 105.19 109.57 1whj n GLY 68 Ca 0.37 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.17 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 0.80 1.61 -0.35 1.61 1.04 -1.26 -2.70 113.70 114.44 1whj s SER 69 Ca 0.00 -0.25 -0.06 0.00 0.48 0.00 0.00 55.95 56.12 1whj s SER 69 Cb 0.00 -0.21 0.05 0.00 0.10 0.00 0.00 66.02 65.96 1whj s SER 69 CO 0.00 0.16 0.13 -0.69 0.98 0.00 0.00 173.24 173.82 1whj s VAL 70 N -0.27 3.77 0.00 5.02 1.01 -0.21 -4.94 120.40 124.79 1whj s VAL 70 Ca 0.04 -1.23 0.00 0.00 0.00 0.00 0.00 61.98 60.79 1whj s VAL 70 Cb -0.06 -3.19 0.00 0.00 0.00 0.00 0.00 36.38 33.13 1whj s VAL 70 CO -0.00 -0.25 0.00 0.61 0.00 0.00 0.00 175.10 175.46 1whj n GLY 71 N 4.80 2.85 1.88 4.51 0.00 -1.26 -2.33 105.19 115.64 1whj n GLY 71 Ca -0.12 -0.05 -0.18 0.00 0.00 0.00 0.00 46.02 45.68 1whj n GLY 71 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1whj n ARG 72 N 9.08 2.11 -4.37 1.61 0.63 -1.26 -4.92 116.66 119.54 1whj n ARG 72 Ca 0.00 -3.07 -0.22 0.00 -0.92 0.00 0.00 57.85 53.64 1whj n ARG 72 Cb 0.00 -2.06 -0.16 0.00 0.45 0.00 0.00 32.46 30.69 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1whj s VAL 73 N -3.29 0.81 -0.10 5.15 1.01 -0.98 -5.14 120.40 117.86 1whj s VAL 73 Ca 0.53 -0.30 -0.00 0.00 0.00 0.00 0.00 61.98 62.21 1whj s VAL 73 Cb 0.46 -0.77 -0.02 0.00 0.00 0.00 0.00 36.38 36.04 1whj s VAL 73 CO 0.07 0.28 -0.09 -1.58 0.00 0.00 0.00 175.10 173.78 1whj s GLN 74 N 0.71 3.11 0.10 2.72 2.00 -1.26 -1.05 119.66 125.99 1whj s GLN 74 Ca -0.12 -0.60 -0.00 0.00 -2.00 0.00 0.00 55.36 52.64 1whj s GLN 74 Cb -0.14 -2.65 -0.00 0.00 0.80 0.00 0.00 33.01 31.02 1whj s GLN 74 CO 0.02 0.43 -0.01 0.66 -0.50 0.00 0.00 175.29 175.90 1whj n TYR 75 N 2.91 0.00 -4.11 1.67 4.02 -1.13 -5.02 117.16 115.50 1whj n TYR 75 Ca -0.18 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.63 1whj n TYR 75 Cb 0.53 -0.01 -0.10 0.00 -0.02 0.00 0.00 39.34 39.74 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 -2.01 0.62 -0.06 -0.72 -0.71 -1.10 -4.88 117.98 109.12 1whj s PHE 76 Ca -0.00 -1.01 -0.15 0.00 -1.04 0.00 0.00 56.93 54.72 1whj s PHE 76 Cb 0.00 -0.42 -0.05 0.00 -1.21 0.00 0.00 43.02 41.34 1whj s PHE 76 CO 0.01 -0.31 0.41 0.15 -1.34 0.00 0.00 175.22 174.14 1whj s LYS 77 N -3.82 4.08 0.18 1.99 -0.14 -1.26 -4.23 119.74 116.54 1whj s LYS 77 Ca 0.08 0.37 -0.19 0.00 -1.36 0.00 0.00 55.97 54.86 1whj s LYS 77 Cb 0.07 -3.31 0.07 0.00 -1.68 0.00 0.00 37.83 32.97 1whj s LYS 77 CO -0.08 0.47 0.92 0.00 -0.76 0.00 0.00 175.35 175.90 1whj s ALA 79 N -1.94 3.60 0.40 0.00 0.00 -1.26 -4.74 121.76 117.82 1whj s ALA 79 Ca 0.20 -0.87 -0.27 0.00 0.00 0.00 0.00 51.96 51.03 1whj s ALA 79 Cb -0.03 -2.30 -0.10 0.00 0.00 0.00 0.00 23.12 20.70 1whj s ALA 79 CO 0.05 -0.38 1.41 -2.14 0.00 0.00 0.00 175.76 174.70 1whj s PRO 80 N -4.62 3.98 -1.28 0.00 0.02 -1.26 -3.09 135.00 128.76 1whj s PRO 80 Ca 0.48 2.40 -0.04 0.00 0.02 0.00 0.00 61.00 63.86 1whj s PRO 80 Cb -0.10 -2.85 0.01 0.00 0.02 0.00 0.00 34.50 31.58 1whj s PRO 80 CO 0.40 -0.57 1.07 1.63 -0.33 0.00 0.00 177.00 179.20 1whj n LYS 81 N 0.24 -7.13 0.00 5.54 4.76 -1.21 -4.86 118.16 115.50 1whj n LYS 81 Ca 0.03 0.83 0.00 0.00 -2.87 0.00 0.00 58.31 56.30 1whj n LYS 81 Cb 0.41 -5.85 0.00 0.00 -1.84 0.00 0.00 35.03 27.75 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 -4.52 -0.07 -2.39 2.13 4.01 -1.12 -3.45 117.16 111.76 1whj n TYR 82 Ca -0.16 0.00 -0.35 0.00 -0.16 0.00 0.00 57.90 57.24 1whj n TYR 82 Cb 0.62 0.37 -0.01 0.00 -0.31 0.00 0.00 39.34 40.01 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 -4.39 2.58 0.09 2.72 0.00 -0.62 -2.12 107.32 105.58 1whj s GLY 83 Ca 0.00 0.73 -0.16 0.00 0.00 0.00 0.00 44.72 45.29 1whj s GLY 83 CO 0.00 1.07 0.38 -1.50 0.00 0.00 0.00 173.10 173.05 1whj s ILE 84 N -1.87 0.07 -0.06 0.90 2.07 -0.68 -1.69 121.20 119.96 1whj s ILE 84 Ca 0.70 -0.60 0.04 0.00 -1.41 0.00 0.00 60.65 59.38 1whj s ILE 84 Cb -0.20 -1.11 -0.00 0.00 0.13 0.00 0.00 42.46 41.28 1whj s ILE 84 CO 0.24 -0.33 -0.18 -0.36 -1.91 0.00 0.00 174.94 172.40 1whj s PHE 85 N -3.37 1.85 0.06 3.50 0.40 -1.26 -1.91 117.98 117.25 1whj s PHE 85 Ca 0.00 -0.59 -0.04 0.00 -0.60 0.00 0.00 56.93 55.70 1whj s PHE 85 Cb 0.01 -1.25 -0.02 0.00 0.51 0.00 0.00 43.02 42.27 1whj s PHE 85 CO -0.09 -0.22 0.05 0.00 0.70 0.00 0.00 175.22 175.66 1whj s ALA 86 N 0.16 0.18 0.01 5.36 0.00 -1.09 -4.96 121.76 121.42 1whj s ALA 86 Ca -0.08 -0.89 -0.33 0.00 0.00 0.00 0.00 51.96 50.66 1whj s ALA 86 Cb -0.13 0.32 -0.12 0.00 0.00 0.00 0.00 23.12 23.18 1whj s ALA 86 CO 0.03 -0.39 1.81 -2.30 0.00 0.00 0.00 175.76 174.92 1whj n PRO 87 N 0.27 2.30 -0.24 0.00 -0.02 -1.26 -1.26 135.00 134.79 1whj n PRO 87 Ca -0.16 0.84 0.05 0.00 -2.02 0.00 0.00 63.50 62.21 1whj n PRO 87 Cb 0.61 -2.68 0.16 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 8.45 -0.22 -2.16 2.45 5.85 -1.17 1.66 115.31 130.16 1whj h LEU 88 Ca -0.48 0.17 0.06 0.00 0.84 0.00 0.00 57.88 58.48 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 -0.13 0.28 0.28 -0.34 0.00 0.00 178.44 179.46 1whj h SER 89 N 0.15 0.00 0.66 1.25 0.02 -1.89 0.82 113.55 114.56 1whj h SER 89 Ca 0.40 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.35 1whj h SER 89 Cb 0.69 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.23 1whj h SER 89 CO -0.59 0.00 -0.79 0.29 -1.14 0.00 0.00 176.83 174.60 1whj n LYS 90 N -3.64 0.28 -2.76 3.45 4.76 0.55 -4.83 118.16 115.96 1whj n LYS 90 Ca 0.03 0.04 -0.42 0.00 -2.87 0.00 0.00 58.31 55.08 1whj n LYS 90 Cb 0.40 -1.64 -0.03 0.00 -1.84 0.00 0.00 35.03 31.93 1whj n LYS 90 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1whj s ILE 91 N -3.17 4.69 0.43 -0.18 -1.09 0.28 -1.09 121.20 121.07 1whj s ILE 91 Ca 0.05 1.67 0.03 0.00 -2.23 0.00 0.00 60.65 60.18 1whj s ILE 91 Cb 0.14 -4.27 -0.04 0.00 -1.58 0.00 0.00 42.46 36.72 1whj s ILE 91 CO 0.75 -0.26 0.05 -0.44 -1.23 0.00 0.00 174.94 173.82 1whj s SER 92 N 1.45 3.38 0.47 3.58 0.01 -0.87 -4.93 113.70 116.79 1whj s SER 92 Ca 0.40 -1.56 -0.04 0.00 1.31 0.00 0.00 55.95 56.06 1whj s SER 92 Cb -0.14 0.26 -0.03 0.00 0.21 0.00 0.00 66.02 66.32 1whj s SER 92 CO 0.10 -0.77 0.75 -0.75 0.41 0.00 0.00 173.24 172.98 1whj s LYS 93 N -3.80 3.41 0.45 12.44 2.20 -1.26 1.00 119.74 134.18 1whj s LYS 93 Ca 0.21 0.02 -0.11 0.00 -0.36 0.00 0.00 55.97 55.73 1whj s LYS 93 Cb 0.05 -2.43 -0.06 0.00 -1.51 0.00 0.00 37.83 33.87 1whj s LYS 93 CO 0.11 -0.21 0.83 -1.17 -0.36 0.00 0.00 175.35 174.56 1whj s LEU 94 N -4.68 3.73 0.00 5.43 2.96 -0.58 -4.54 118.68 121.01 1whj s LEU 94 Ca 0.47 1.23 0.00 0.00 -0.22 0.00 0.00 54.13 55.61 1whj s LEU 94 Cb -0.10 -4.14 0.00 0.00 0.50 0.00 0.00 46.19 42.45 1whj s LEU 94 CO 0.43 -0.48 0.00 1.17 -1.32 0.00 0.00 176.35 176.14 1whj n LYS 95 N -1.52 0.00 -2.68 1.98 4.81 -1.26 -5.04 118.16 114.45 1whj n LYS 95 Ca 0.03 0.00 -0.01 0.00 -0.87 0.00 0.00 58.31 57.46 1whj n LYS 95 Cb 0.54 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.59 1whj n LYS 95 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1whj n ASP 96 N -0.59 -6.57 -3.97 3.14 9.92 -1.26 -5.03 116.55 112.20 1whj n ASP 96 Ca 0.00 0.06 -0.31 0.00 -0.53 0.00 0.00 54.79 54.01 1whj n ASP 96 Cb 0.00 -4.39 -0.15 0.00 -0.64 0.00 0.00 41.12 35.94 1whj n ASP 96 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 1whj s SER 97 N -2.66 4.34 -0.66 -2.24 0.01 -1.26 -5.05 113.70 106.18 1whj s SER 97 Ca 0.05 -1.64 0.05 0.00 1.31 0.00 0.00 55.95 55.71 1whj s SER 97 Cb -0.01 -1.38 0.17 0.00 0.21 0.00 0.00 66.02 65.01 1whj s SER 97 CO 0.59 -0.30 0.49 0.61 0.41 0.00 0.00 173.24 175.03 1whj n GLY 98 N 4.49 3.78 3.73 3.44 0.00 -1.26 -5.09 105.19 114.28 1whj n GLY 98 Ca -0.05 -2.41 -0.41 0.00 0.00 0.00 0.00 46.02 43.14 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 -1.30 4.38 -0.45 1.61 0.04 -1.26 -4.93 135.00 133.09 1whj s PRO 99 Ca 0.27 2.06 0.03 0.00 0.04 0.00 0.00 61.00 63.40 1whj s PRO 99 Cb -0.02 -3.20 0.59 0.00 0.04 0.00 0.00 34.50 31.91 1whj s PRO 99 CO -0.17 -0.28 1.89 -1.13 0.04 0.00 0.00 177.00 177.34 1whj n SER 100 N 2.81 4.32 -1.46 6.66 3.41 -1.26 -5.04 113.62 123.05 1whj n SER 100 Ca 0.07 -3.53 0.20 0.00 -0.26 0.00 0.00 58.87 55.34 1whj n SER 100 Cb 0.43 -0.84 -0.05 0.00 -0.26 0.00 0.00 64.21 63.48 1whj n SER 100 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1whj n SER 101 N -0.99 -8.70 0.00 4.04 7.64 -1.26 -5.39 113.62 108.95 1whj n SER 101 Ca 0.56 0.64 0.00 0.00 1.01 0.00 0.00 58.87 61.08 1whj n SER 101 Cb 1.45 -4.46 0.00 0.00 -1.01 0.00 0.00 64.21 60.18 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64